MiMeDB: Showing metabocard for Cryptomaldamide (MMDBc0022274)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 12:24:47 UTC

Update Date

2025-10-07 16:07:10 UTC

Metabolite ID

MMDBc0022274

Metabolite Identification

Common Name

Cryptomaldamide

Description

Cryptomaldamide is a hybrid tripeptide belonging to the class of natural products. Its chemical structure is derived from a complex biosynthetic pathway that involves a 28.7 kb gene cluster identified in the marine cyanobacterium Moorea producens. This compound was successfully expressed in model strains, with high-titer production achieved in Anabaena, while other strains like Synechococcus elongatus did not yield cryptomaldamide (PMID:33180461 ). The isolation and characterization of cryptomaldamide were accomplished using mass spectrometry (MS) and two-dimensional nuclear magnetic resonance (2D NMR), revealing its unique constituents and confirming its structure through various spectroscopic and chromatographic methods (PMID:28448144 ). Additionally, the use of MALDI-MS with heavy-isotope-labeled precursors has proven effective in analyzing the natural product metabolome, further elucidating the pathways involved in cryptomaldamide biosynthesis (PMID:28885833 ). Bioinformatic analysis of the draft genome sequence has provided insights into the genetic basis for its production, highlighting the intricate biochemical processes that contribute to the formation of this intriguing metabolite (PMID:28448144 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152114242D          

 32 31  0  0  1  0            999 V2000
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 12 21  1  1  0  0  0
 21 18  1  0  0  0  0
 14 22  1  6  0  0  0
 22 15  2  0  0  0  0
 23  6  1  0  0  0  0
 13 23  1  1  0  0  0
 23 16  1  0  0  0  0
 24  8  1  0  0  0  0
 15 25  1  4  0  0  0
 26 16  2  0  0  0  0
 27 17  2  0  0  0  0
 28 17  1  0  0  0  0
 29  7  1  0  0  0  0
 12 30  1  1  0  0  0
 13 31  1  1  0  0  0
 14 32  1  6  0  0  0
M  END


  Mrv1652305152114242D          

 32 31  0  0  1  0            999 V2000
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 12 21  1  1  0  0  0
 21 18  1  0  0  0  0
 14 22  1  6  0  0  0
 22 15  2  0  0  0  0
 23  6  1  0  0  0  0
 13 23  1  1  0  0  0
 23 16  1  0  0  0  0
 24  8  1  0  0  0  0
 15 25  1  4  0  0  0
 26 16  2  0  0  0  0
 27 17  2  0  0  0  0
 28 17  1  0  0  0  0
 29  7  1  0  0  0  0
 12 30  1  1  0  0  0
 13 31  1  1  0  0  0
 14 32  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0022274

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\C)C(O)=O)[C@]([H])(C(C)C)N(C)C(=O)[C@@]([H])(N=C(O)[C@]([H])(CO)NC(N)=N)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H33N5O5/c1-9(2)13(7-11(5)17(27)28)23(6)16(26)14(10(3)4)22-15(25)12(8-24)21-18(19)20/h7,9-10,12-14,24H,8H2,1-6H3,(H,22,25)(H,27,28)(H4,19,20,21)/b11-7+/t12-,13+,14-/m0/s1

> <INCHI_KEY>
FUCBQNSQRCPSGC-BOUYHWOHSA-N

> <FORMULA>
C18H33N5O5

> <MOLECULAR_WEIGHT>
399.492

> <EXACT_MASS>
399.248169183

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
41.543980968060275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4S)-4-[(2S)-2-{[(2S)-2-carbamimidamido-1,3-dihydroxypropylidene]amino}-N,3-dimethylbutanamido]-2,5-dimethylhex-2-enoic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-1.1676084151832256

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.574807787660889

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7712856144736326

> <JCHEM_PKA_STRONGEST_BASIC>
11.11285028101901

> <JCHEM_POLAR_SURFACE_AREA>
172.32999999999998

> <JCHEM_REFRACTIVITY>
115.43569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4S)-4-[(2S)-2-{[(2S)-2-carbamimidamido-1,3-dihydroxypropylidene]amino}-N,3-dimethylbutanamido]-2,5-dimethylhex-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -0.770   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.390   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.390   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      10.010   6.668   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       7.700   8.002   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       7.700   5.335   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       3.850   4.001   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.770   1.334   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       6.160   8.002   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.770   4.001   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.390  -1.334   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0      -0.770  -1.334   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.620   5.335   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.310   1.334   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.310   1.334   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6   23                                                            
CONECT    7   11   13   29                                                  
CONECT    8   12   24                                                       
CONECT    9    1    2   13                                                  
CONECT   10    3    4   14                                                  
CONECT   11    5    7   17                                                  
CONECT   12    8   15   21   30                                             
CONECT   13    7    9   23   31                                             
CONECT   14   10   16   22   32                                             
CONECT   15   12   22   25                                                  
CONECT   16   14   23   26                                                  
CONECT   17   11   27   28                                                  
CONECT   18   19   20   21                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   12   18                                                       
CONECT   22   14   15                                                       
CONECT   23    6   13   16                                                  
CONECT   24    8                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   17                                                            
CONECT   29    7                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

Synonyms

Not Available

Molecular Formula

C₁₈H₃₃N₅O₅

Average Mass

399.492

Monoisotopic Mass

399.248169183

IUPAC Name

(2E,4S)-4-[(2S)-2-{[(2S)-2-carbamimidamido-1,3-dihydroxypropylidene]amino}-N,3-dimethylbutanamido]-2,5-dimethylhex-2-enoic acid

Traditional Name

(2E,4S)-4-[(2S)-2-{[(2S)-2-carbamimidamido-1,3-dihydroxypropylidene]amino}-N,3-dimethylbutanamido]-2,5-dimethylhex-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\C)C(O)=O)[C@]([H])(C(C)C)N(C)C(=O)[C@@]([H])(N=C(O)[C@]([H])(CO)NC(N)=N)C(C)C

InChI Identifier

InChI=1S/C18H33N5O5/c1-9(2)13(7-11(5)17(27)28)23(6)16(26)14(10(3)4)22-15(25)12(8-24)21-18(19)20/h7,9-10,12-14,24H,8H2,1-6H3,(H,22,25)(H,27,28)(H4,19,20,21)/b11-7+/t12-,13+,14-/m0/s1

InChI Key

FUCBQNSQRCPSGC-BOUYHWOHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Medium-chain fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Branched fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
N-acyl-amine
Tertiary carboxylic acid amide
Guanidine
Carboxamide group
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	-0.05	ALOGPS
logP	-1.2	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	11.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	172.33 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	115.44 m³·mol⁻¹	ChemAxon
Polarizability	41.54 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_16) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	360.0
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	224.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	281.9
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	328.4
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	318.0
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	181.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	932.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	384.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	309.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	160.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	429.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	155.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	78.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	134.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	338.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	64.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	238.6
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	940.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	705.4

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Cryptomaldamide_TMS_1	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(=N)N)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1325.02
Gas Chromatography	Cryptomaldamide_TMS_2	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N)N)C(C)C)C(=O)O	standard non polar	2025-10-23	1825.32
Gas Chromatography	Cryptomaldamide_TMS_3	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N)N)C(C)C)C(=O)O	standard non polar	2025-10-23	1856.76
Gas Chromatography	Cryptomaldamide_TMS_4	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(=N)N[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	2239.23
Gas Chromatography	Cryptomaldamide_TMS_5	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N)N)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	2982.87
Gas Chromatography	Cryptomaldamide_TMS_6	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(N)=N[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1309.24
Gas Chromatography	Cryptomaldamide_TMS_7	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N)N)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2012.17
Gas Chromatography	Cryptomaldamide_TMS_8	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N)N)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2102.36
Gas Chromatography	Cryptomaldamide_TMS_9	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(=N)N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2042.2
Gas Chromatography	Cryptomaldamide_TMS_10	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N)N)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1887.02
Gas Chromatography	Cryptomaldamide_TMS_11	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(N)=N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1598.84
Gas Chromatography	Cryptomaldamide_TMS_12	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N)N)C(C)C)C(=O)O	standard non polar	2025-10-23	1478.25
Gas Chromatography	Cryptomaldamide_TMS_13	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N)N[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	2169.68
Gas Chromatography	Cryptomaldamide_TMS_14	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N)N)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1447.59
Gas Chromatography	Cryptomaldamide_TMS_15	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(N)=N[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	2105.11
Gas Chromatography	Cryptomaldamide_TMS_16	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N)N[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1800.55
Gas Chromatography	Cryptomaldamide_TMS_17	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N)N)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	2000.17
Gas Chromatography	Cryptomaldamide_TMS_18	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(N)=N[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1933.86
Gas Chromatography	Cryptomaldamide_TMS_19	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1315.01
Gas Chromatography	Cryptomaldamide_TMS_20	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(=N[Si](C)(C)C)N[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1531.25
Gas Chromatography	Cryptomaldamide_TMS_21	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	384.394
Gas Chromatography	Cryptomaldamide_TMS_22	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1958.43
Gas Chromatography	Cryptomaldamide_TMS_23	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N)N)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1771.11
Gas Chromatography	Cryptomaldamide_TMS_24	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N)N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	979.685
Gas Chromatography	Cryptomaldamide_TMS_25	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N)N)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1705.35
Gas Chromatography	Cryptomaldamide_TMS_26	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(N)=N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1747.65
Gas Chromatography	Cryptomaldamide_TMS_27	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N)N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2016.07
Gas Chromatography	Cryptomaldamide_TMS_28	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N)N)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2165.38
Gas Chromatography	Cryptomaldamide_TMS_29	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(N)=N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1518.69
Gas Chromatography	Cryptomaldamide_TMS_30	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2083.17
Gas Chromatography	Cryptomaldamide_TMS_31	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(=N[Si](C)(C)C)N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1885.6
Gas Chromatography	Cryptomaldamide_TMS_32	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1608.73
Gas Chromatography	Cryptomaldamide_TMS_33	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2766.01
Gas Chromatography	Cryptomaldamide_TMS_34	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N)N[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	2626.91
Gas Chromatography	Cryptomaldamide_TMS_35	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=N)N)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	2697.93
Gas Chromatography	Cryptomaldamide_TMS_36	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(N)=N[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1958.69
Gas Chromatography	Cryptomaldamide_TMS_37	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	2228.51
Gas Chromatography	Cryptomaldamide_TMS_38	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N[Si](C)(C)C)N[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1592.8
Gas Chromatography	Cryptomaldamide_TMS_39	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1693.23
Gas Chromatography	Cryptomaldamide_TMS_40	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1171.19
Gas Chromatography	Cryptomaldamide_TMS_41	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1848.55
Gas Chromatography	Cryptomaldamide_TMS_42	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N[Si](C)(C)C)N[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1651.34
Gas Chromatography	Cryptomaldamide_TMS_43	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	2466.49
Gas Chromatography	Cryptomaldamide_TMS_44	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	2107.59
Gas Chromatography	Cryptomaldamide_TMS_45	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	2015.05
Gas Chromatography	Cryptomaldamide_TMS_46	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	2181.79
Gas Chromatography	Cryptomaldamide_TMS_47	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	944.822
Gas Chromatography	Cryptomaldamide_TMS_48	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N)N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2866.93
Gas Chromatography	Cryptomaldamide_TMS_49	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=N)N)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2568.18
Gas Chromatography	Cryptomaldamide_TMS_50	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(N)=N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2220.37
Gas Chromatography	Cryptomaldamide_TMS_51	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	656.136
Gas Chromatography	Cryptomaldamide_TMS_52	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N[Si](C)(C)C)N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1551.19
Gas Chromatography	Cryptomaldamide_TMS_53	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1276.27
Gas Chromatography	Cryptomaldamide_TMS_54	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1555.56
Gas Chromatography	Cryptomaldamide_TMS_55	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1785.61
Gas Chromatography	Cryptomaldamide_TMS_56	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N[Si](C)(C)C)N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1570.24
Gas Chromatography	Cryptomaldamide_TMS_57	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2367.13
Gas Chromatography	Cryptomaldamide_TMS_58	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1357.32
Gas Chromatography	Cryptomaldamide_TMS_59	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2409.33
Gas Chromatography	Cryptomaldamide_TMS_60	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1755.12
Gas Chromatography	Cryptomaldamide_TMS_61	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1491.41
Gas Chromatography	Cryptomaldamide_TMS_62	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1824.38
Gas Chromatography	Cryptomaldamide_TMS_63	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N[Si](C)(C)C)N[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	-362.122
Gas Chromatography	Cryptomaldamide_TMS_64	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1906.59
Gas Chromatography	Cryptomaldamide_TMS_65	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	2115.67
Gas Chromatography	Cryptomaldamide_TMS_66	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	2591.32
Gas Chromatography	Cryptomaldamide_TMS_67	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	3232.39
Gas Chromatography	Cryptomaldamide_TMS_68	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	2513.33
Gas Chromatography	Cryptomaldamide_TMS_69	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1607.63
Gas Chromatography	Cryptomaldamide_TMS_70	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	2403.23
Gas Chromatography	Cryptomaldamide_TMS_71	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1816.85
Gas Chromatography	Cryptomaldamide_TMS_72	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1430.73
Gas Chromatography	Cryptomaldamide_TMS_73	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1663.31
Gas Chromatography	Cryptomaldamide_TMS_74	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N[Si](C)(C)C)N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2935.25
Gas Chromatography	Cryptomaldamide_TMS_75	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	3351.61
Gas Chromatography	Cryptomaldamide_TMS_76	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1184.4
Gas Chromatography	Cryptomaldamide_TMS_77	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2671.14
Gas Chromatography	Cryptomaldamide_TMS_78	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2313.49
Gas Chromatography	Cryptomaldamide_TMS_79	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	997.644
Gas Chromatography	Cryptomaldamide_TMS_80	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1308.3
Gas Chromatography	Cryptomaldamide_TMS_81	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2056.75
Gas Chromatography	Cryptomaldamide_TMS_82	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1394.57
Gas Chromatography	Cryptomaldamide_TMS_83	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1991.64
Gas Chromatography	Cryptomaldamide_TMS_84	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1647.27
Gas Chromatography	Cryptomaldamide_TMS_85	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1366.69
Gas Chromatography	Cryptomaldamide_TMS_86	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1308.34
Gas Chromatography	Cryptomaldamide_TMS_87	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1666.61
Gas Chromatography	Cryptomaldamide_TMS_88	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	3218.57
Gas Chromatography	Cryptomaldamide_TMS_89	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1635.55
Gas Chromatography	Cryptomaldamide_TMS_90	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1346.34
Gas Chromatography	Cryptomaldamide_TMS_91	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1362.19
Gas Chromatography	Cryptomaldamide_TMS_92	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1464.46
Gas Chromatography	Cryptomaldamide_TMS_93	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2028.9
Gas Chromatography	Cryptomaldamide_TMS_94	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard non polar	2025-10-23	1229.34
Gas Chromatography	Cryptomaldamide_TMS_1	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(=N)N)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1779.83
Gas Chromatography	Cryptomaldamide_TMS_2	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N)N)C(C)C)C(=O)O	standard polar	2025-10-23	2084.87
Gas Chromatography	Cryptomaldamide_TMS_3	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N)N)C(C)C)C(=O)O	standard polar	2025-10-23	1864.05
Gas Chromatography	Cryptomaldamide_TMS_4	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(=N)N[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2403.06
Gas Chromatography	Cryptomaldamide_TMS_5	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N)N)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1902.92
Gas Chromatography	Cryptomaldamide_TMS_6	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(N)=N[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1626.78
Gas Chromatography	Cryptomaldamide_TMS_7	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N)N)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2594.65
Gas Chromatography	Cryptomaldamide_TMS_8	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N)N)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1974.71
Gas Chromatography	Cryptomaldamide_TMS_9	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(=N)N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	442.664
Gas Chromatography	Cryptomaldamide_TMS_10	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N)N)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	3034.4
Gas Chromatography	Cryptomaldamide_TMS_11	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(N)=N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1366.28
Gas Chromatography	Cryptomaldamide_TMS_12	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N)N)C(C)C)C(=O)O	standard polar	2025-10-23	2399.41
Gas Chromatography	Cryptomaldamide_TMS_13	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N)N[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2701.15
Gas Chromatography	Cryptomaldamide_TMS_14	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N)N)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1843.74
Gas Chromatography	Cryptomaldamide_TMS_15	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(N)=N[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1930.75
Gas Chromatography	Cryptomaldamide_TMS_16	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N)N[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1588.63
Gas Chromatography	Cryptomaldamide_TMS_17	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N)N)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2519.92
Gas Chromatography	Cryptomaldamide_TMS_18	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(N)=N[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	3243.46
Gas Chromatography	Cryptomaldamide_TMS_19	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1596.03
Gas Chromatography	Cryptomaldamide_TMS_20	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(=N[Si](C)(C)C)N[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1780.21
Gas Chromatography	Cryptomaldamide_TMS_21	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1870.32
Gas Chromatography	Cryptomaldamide_TMS_22	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2860.18
Gas Chromatography	Cryptomaldamide_TMS_23	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N)N)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2951.86
Gas Chromatography	Cryptomaldamide_TMS_24	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N)N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2332.18
Gas Chromatography	Cryptomaldamide_TMS_25	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N)N)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2562.89
Gas Chromatography	Cryptomaldamide_TMS_26	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(N)=N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2256.36
Gas Chromatography	Cryptomaldamide_TMS_27	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N)N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2252.32
Gas Chromatography	Cryptomaldamide_TMS_28	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N)N)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1547.72
Gas Chromatography	Cryptomaldamide_TMS_29	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(N)=N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2536.8
Gas Chromatography	Cryptomaldamide_TMS_30	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1574.41
Gas Chromatography	Cryptomaldamide_TMS_31	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(=N[Si](C)(C)C)N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	3171.97
Gas Chromatography	Cryptomaldamide_TMS_32	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1238.1
Gas Chromatography	Cryptomaldamide_TMS_33	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1347.19
Gas Chromatography	Cryptomaldamide_TMS_34	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N)N[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	3071.83
Gas Chromatography	Cryptomaldamide_TMS_35	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=N)N)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1609.37
Gas Chromatography	Cryptomaldamide_TMS_36	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(N)=N[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2025.96
Gas Chromatography	Cryptomaldamide_TMS_37	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2136.09
Gas Chromatography	Cryptomaldamide_TMS_38	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N[Si](C)(C)C)N[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2563.89
Gas Chromatography	Cryptomaldamide_TMS_39	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1930.07
Gas Chromatography	Cryptomaldamide_TMS_40	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1321.91
Gas Chromatography	Cryptomaldamide_TMS_41	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2085.73
Gas Chromatography	Cryptomaldamide_TMS_42	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N[Si](C)(C)C)N[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1832.32
Gas Chromatography	Cryptomaldamide_TMS_43	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1724.32
Gas Chromatography	Cryptomaldamide_TMS_44	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1077.29
Gas Chromatography	Cryptomaldamide_TMS_45	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1428.55
Gas Chromatography	Cryptomaldamide_TMS_46	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	3019.83
Gas Chromatography	Cryptomaldamide_TMS_47	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2042.51
Gas Chromatography	Cryptomaldamide_TMS_48	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N)N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2598.54
Gas Chromatography	Cryptomaldamide_TMS_49	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=N)N)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	565.088
Gas Chromatography	Cryptomaldamide_TMS_50	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(N)=N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2502.55
Gas Chromatography	Cryptomaldamide_TMS_51	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1775.61
Gas Chromatography	Cryptomaldamide_TMS_52	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N[Si](C)(C)C)N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1072.36
Gas Chromatography	Cryptomaldamide_TMS_53	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	3378.87
Gas Chromatography	Cryptomaldamide_TMS_54	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1053.47
Gas Chromatography	Cryptomaldamide_TMS_55	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2138.9
Gas Chromatography	Cryptomaldamide_TMS_56	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N[Si](C)(C)C)N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1638.32
Gas Chromatography	Cryptomaldamide_TMS_57	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1709.12
Gas Chromatography	Cryptomaldamide_TMS_58	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1373.51
Gas Chromatography	Cryptomaldamide_TMS_59	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2377.11
Gas Chromatography	Cryptomaldamide_TMS_60	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1127.14
Gas Chromatography	Cryptomaldamide_TMS_61	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1498.83
Gas Chromatography	Cryptomaldamide_TMS_62	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2719.42
Gas Chromatography	Cryptomaldamide_TMS_63	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N[Si](C)(C)C)N[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1095.54
Gas Chromatography	Cryptomaldamide_TMS_64	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1654.86
Gas Chromatography	Cryptomaldamide_TMS_65	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	3294.5
Gas Chromatography	Cryptomaldamide_TMS_66	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2113.48
Gas Chromatography	Cryptomaldamide_TMS_67	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	3658.72
Gas Chromatography	Cryptomaldamide_TMS_68	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1858.26
Gas Chromatography	Cryptomaldamide_TMS_69	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1897.06
Gas Chromatography	Cryptomaldamide_TMS_70	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	564.928
Gas Chromatography	Cryptomaldamide_TMS_71	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1802.18
Gas Chromatography	Cryptomaldamide_TMS_72	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2666.21
Gas Chromatography	Cryptomaldamide_TMS_73	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2921.05
Gas Chromatography	Cryptomaldamide_TMS_74	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N[Si](C)(C)C)N[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2471.18
Gas Chromatography	Cryptomaldamide_TMS_75	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1594.5
Gas Chromatography	Cryptomaldamide_TMS_76	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	3610.27
Gas Chromatography	Cryptomaldamide_TMS_77	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2227.42
Gas Chromatography	Cryptomaldamide_TMS_78	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1154.86
Gas Chromatography	Cryptomaldamide_TMS_79	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2262.4
Gas Chromatography	Cryptomaldamide_TMS_80	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1818.53
Gas Chromatography	Cryptomaldamide_TMS_81	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	166.733
Gas Chromatography	Cryptomaldamide_TMS_82	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1343.48
Gas Chromatography	Cryptomaldamide_TMS_83	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2124.59
Gas Chromatography	Cryptomaldamide_TMS_84	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2340.61
Gas Chromatography	Cryptomaldamide_TMS_85	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2253.83
Gas Chromatography	Cryptomaldamide_TMS_86	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1445.13
Gas Chromatography	Cryptomaldamide_TMS_87	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2913.65
Gas Chromatography	Cryptomaldamide_TMS_88	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	2823.01
Gas Chromatography	Cryptomaldamide_TMS_89	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2593.07
Gas Chromatography	Cryptomaldamide_TMS_90	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1573.68
Gas Chromatography	Cryptomaldamide_TMS_91	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	288.083
Gas Chromatography	Cryptomaldamide_TMS_92	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	694.382
Gas Chromatography	Cryptomaldamide_TMS_93	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CO[Si](C)(C)C)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2715.0
Gas Chromatography	Cryptomaldamide_TMS_94	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(C)C)C(=O)O	standard polar	2025-10-23	1760.4

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Cyanobacteria	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440554

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132489951

PDB ID

Not Available

ChEBI ID

156425

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Cryptomaldamide (MMDBc0022274)

MOL for #<Metabolite:0x00007f8ae49ef6a8>

3D MOL for #<Metabolite:0x00007f8ae49ef6a8>

3D SDF for #<Metabolite:0x00007f8ae49ef6a8>

3D-SDF for #<Metabolite:0x00007f8ae49ef6a8>

PDB for #<Metabolite:0x00007f8ae49ef6a8>

3D PDB for #<Metabolite:0x00007f8ae49ef6a8>

SMILES for #<Metabolite:0x00007f8ae49ef6a8>

INCHI for #<Metabolite:0x00007f8ae49ef6a8>

Structure for #<Metabolite:0x00007f8ae49ef6a8>

3D Structure for #<Metabolite:0x00007f8ae49ef6a8>