MiMeDB: Showing metabocard for 3-dehydro-4-methylzymosterol (MMDBc0033052)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:32:39 UTC

Update Date

2025-10-07 16:07:54 UTC

Metabolite ID

MMDBc0033052

Metabolite Identification

Common Name

3-dehydro-4-methylzymosterol

Description

3-dehydro-4-methylzymosterol is a sterol compound belonging to the class of triterpenoids. There is limited literature available on this metabolite, indicating that further research is needed to fully understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241222272D          

 32 35  0  0  1  0            999 V2000
   -3.4228   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -1.6535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0086   -2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.8144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0086    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    0.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5789   -0.4181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2058   -0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    0.6464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5789    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -1.2495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    1.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -2.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782   -2.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    1.4934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5086    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   -2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   -2.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 16 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  1  0  0  0
  7 13  1  0  0  0  0
 14 13  1  0  0  0  0
 13 19  1  6  0  0  0
 10  8  1  0  0  0  0
  9  8  1  0  0  0  0
  7  8  2  0  0  0  0
  6  7  1  0  0  0  0
  4  9  1  0  0  0  0
  9 18  1  1  0  0  0
  1  9  1  0  0  0  0
 15 16  1  0  0  0  0
 29 16  1  0  0  0  0
 16 20  1  6  0  0  0
 10 11  1  0  0  0  0
 15 14  1  0  0  0  0
  5  6  1  0  0  0  0
 31  4  1  0  0  0  0
  5  4  1  0  0  0  0
  2  1  1  0  0  0  0
  3 31  1  0  0  0  0
  3  2  1  0  0  0  0
  4 21  1  6  0  0  0
  3 22  2  0  0  0  0
 28 23  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 31 32  1  0  0  0  0
M  END


  Mrv0541 02241222272D          

 32 35  0  0  1  0            999 V2000
   -3.4228   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -1.6535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0086   -2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.8144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0086    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    0.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5789   -0.4181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2058   -0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    0.6464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5789    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -1.2495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    1.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -2.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782   -2.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    1.4934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5086    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   -2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   -2.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 16 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  1  0  0  0
  7 13  1  0  0  0  0
 14 13  1  0  0  0  0
 13 19  1  6  0  0  0
 10  8  1  0  0  0  0
  9  8  1  0  0  0  0
  7  8  2  0  0  0  0
  6  7  1  0  0  0  0
  4  9  1  0  0  0  0
  9 18  1  1  0  0  0
  1  9  1  0  0  0  0
 15 16  1  0  0  0  0
 29 16  1  0  0  0  0
 16 20  1  6  0  0  0
 10 11  1  0  0  0  0
 15 14  1  0  0  0  0
  5  6  1  0  0  0  0
 31  4  1  0  0  0  0
  5  4  1  0  0  0  0
  2  1  1  0  0  0  0
  3 31  1  0  0  0  0
  3  2  1  0  0  0  0
  4 21  1  6  0  0  0
  3 22  2  0  0  0  0
 28 23  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033052

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22-,23+,24+,27-,28+/m1/s1

> <INCHI_KEY>
DBPZYKHQDWKORQ-MWEYQPRESA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.6484

> <EXACT_MASS>
396.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
50.82519846041149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
7.414138804666666

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.826726067146463

> <JCHEM_PKA_STRONGEST_BASIC>
-7.412274411747466

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
124.74629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-keto-4-methylzymosterol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.389  -0.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.738  -1.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.738  -3.087   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.084  -3.087   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.749  -3.855   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.386  -3.087   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.386  -1.520   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.749  -0.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.084  -1.520   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.749   0.728   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.386   1.511   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.081   0.728   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.081  -0.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.384  -1.259   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.255  -0.041   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.384   1.207   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.081   2.309   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.084  -0.012   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      -1.081  -2.332   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.733   1.961   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      -5.088  -4.540   0.000  0.00  0.00           H+0
HETATM   22  O   UNK     0      -9.106  -3.890   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.052   2.788   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.385   3.558   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.719   2.788   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.719   1.248   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.053   3.558   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.718   3.558   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.384   2.788   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.949   3.558   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.389  -3.855   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.389  -5.395   0.000  0.00  0.00           C+0
CONECT    1    9    2                                                       
CONECT    2    1    3                                                       
CONECT    3   31    2   22                                                  
CONECT    4    9   31    5   21                                             
CONECT    5    6    4                                                       
CONECT    6    7    5                                                       
CONECT    7   13    8    6                                                  
CONECT    8   10    9    7                                                  
CONECT    9    8    4   18    1                                             
CONECT   10    8   11                                                       
CONECT   11   12   10                                                       
CONECT   12   13   16   11   17                                             
CONECT   13   12    7   14   19                                             
CONECT   14   13   15                                                       
CONECT   15   16   14                                                       
CONECT   16   12   15   29   20                                             
CONECT   17   12                                                            
CONECT   18    9                                                            
CONECT   19   13                                                            
CONECT   20   16                                                            
CONECT   21    4                                                            
CONECT   22    3                                                            
CONECT   23   28   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29                                                       
CONECT   29   16   28   30                                                  
CONECT   30   29                                                            
CONECT   31    4    3   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

Synonyms

Value	Source
(5alpha)-4-Methylcholesta-8,24-dien-3-one	ChEBI
3-Keto-4-methylzymosterol	ChEBI
4-Methyl-5alpha-cholesta-8(9),24-dien-3-one	ChEBI
(5a)-4-Methylcholesta-8,24-dien-3-one	Generator
(5Α)-4-methylcholesta-8,24-dien-3-one	Generator
4-Methyl-5a-cholesta-8(9),24-dien-3-one	Generator
4-Methyl-5α-cholesta-8(9),24-dien-3-one	Generator
4alpha-Methyl-5alpha-cholesta-8,24-dien-3-one	ChEBI
4a-Methyl-5a-cholesta-8,24-dien-3-one	Generator
4Α-methyl-5α-cholesta-8,24-dien-3-one	Generator

Molecular Formula

C₂₈H₄₄O

Average Mass

396.6484

Monoisotopic Mass

396.33921603

IUPAC Name

(2S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

Traditional Name

3-keto-4-methylzymosterol

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C

InChI Identifier

InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22-,23+,24+,27-,28+/m1/s1

InChI Key

DBPZYKHQDWKORQ-MWEYQPRESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
3-oxo-5-alpha-steroid
Oxosteroid
3-oxosteroid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:50593 )
Cholesterol and derivatives (LMST01010167 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00056 g/L	ALOGPS
logP	7.22	ALOGPS
logP	7.41	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	19.83	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	124.75 m³·mol⁻¹	ChemAxon
Polarizability	50.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-00d160bd3605d4c8b846	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00pv-1119000000-e5a9171fb6049ee63431	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015i-2119000000-6b021eb86e51393d9798	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-e91a27c7e4df70239c24	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-766b7ce92b3bc6de20e7	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01t9-3009000000-b4ba7e91fae9c3e7a4ba	2016-09-12	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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 (void)	2025-10-24	266.9
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-24	38.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	746.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	1145.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	1076.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	876.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	3680.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	97.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	387.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1127.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	809.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	367.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	337.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	8.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	359.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	601.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	610.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	2002.5
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	2171.7

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	3-dehydro-4-methylzymosterol_TMS_1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C(C)[C@@H]1CC3	standard non polar	2025-10-24	2561.62
Gas Chromatography	3-dehydro-4-methylzymosterol_TMS_2	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)[C@@H]1CC3	standard non polar	2025-10-24	1107.54
Gas Chromatography	3-dehydro-4-methylzymosterol_TMS_1	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O[Si](C)(C)C)=C(C)[C@@H]1CC3	standard polar	2025-10-24	2008.55
Gas Chromatography	3-dehydro-4-methylzymosterol_TMS_2	CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)[C@@H]1CC3	standard polar	2025-10-24	1871.61

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
Eukaryota/Fungi	Ascomycota	4	Human feces; Human saliva	Unknown

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24906328

PDB ID

Not Available

ChEBI ID

50593

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 3-dehydro-4-methylzymosterol (MMDBc0033052)

MOL for #<Metabolite:0x00007f9ad0fad490>

3D MOL for #<Metabolite:0x00007f9ad0fad490>

3D SDF for #<Metabolite:0x00007f9ad0fad490>

3D-SDF for #<Metabolite:0x00007f9ad0fad490>

PDB for #<Metabolite:0x00007f9ad0fad490>

3D PDB for #<Metabolite:0x00007f9ad0fad490>

SMILES for #<Metabolite:0x00007f9ad0fad490>

INCHI for #<Metabolite:0x00007f9ad0fad490>

Structure for #<Metabolite:0x00007f9ad0fad490>

3D Structure for #<Metabolite:0x00007f9ad0fad490>