MiMeDB: Showing metabocard for 4,4'-Diaponeurosporen-4-al (MMDBc0007195)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:27:32 UTC

Update Date

2022-08-31 06:26:53 UTC

Metabolite ID

MMDBc0007195

Metabolite Identification

Common Name

4,4'-Diaponeurosporen-4-al

Description

4,4'-diaponeurosporenal belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4,4'-diaponeurosporenal is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533007211515362D          
 
 31 30  0  0  0  0            999 V2000
    4.1251  -11.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1265  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8410  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5555  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9844  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6989  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4134  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1279  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8424  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5569  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2714  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9858  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7004  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4148  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1293  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8438  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5583  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2728  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541  -10.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120  -10.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700  -10.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8424  -12.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7004  -12.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5583  -12.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  3 26  1  0  0  0  0
  7 27  1  0  0  0  0
 11 28  1  0  0  0  0
 16 29  1  0  0  0  0
 20 30  1  0  0  0  0
 24 31  1  0  0  0  0
M  END

 
  Mrv1533007211515362D          
 
 31 30  0  0  0  0            999 V2000
    4.1251  -11.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1265  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8410  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5555  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9844  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6989  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4134  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1279  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8424  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5569  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2714  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9858  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7004  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4148  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1293  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8438  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5583  -11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2728  -11.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541  -10.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120  -10.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700  -10.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8424  -12.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7004  -12.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5583  -12.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  3 26  1  0  0  0  0
  7 27  1  0  0  0  0
 11 28  1  0  0  0  0
 16 29  1  0  0  0  0
 20 30  1  0  0  0  0
 24 31  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007195

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+

> <INCHI_KEY>
XDVAYNOICRRSLG-ZVLLIQJTSA-N

> <FORMULA>
C30H40O

> <MOLECULAR_WEIGHT>
416.649

> <EXACT_MASS>
416.307915908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.786888159857206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal

> <ALOGPS_LOGP>
7.76

> <JCHEM_LOGP>
8.007401272666668

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.168848289874962

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
149.87600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-JUL-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUL-15         0                                  
HETATM    1  O   UNK     0       7.700 -20.790   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.034 -21.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.368 -20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.701 -21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.035 -20.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.369 -21.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.702 -20.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.036 -21.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.370 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.704 -21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.037 -20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.371 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.705 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.038 -21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.372 -20.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.706 -21.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.040 -20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.373 -21.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.707 -20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.041 -21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.374 -20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.708 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.042 -20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.375 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.709 -20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.368 -19.251   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.702 -19.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.037 -19.251   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.706 -23.100   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.041 -23.101   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.375 -23.100   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24                                                            
CONECT   26    3                                                            
CONECT   27    7                                                            
CONECT   28   11                                                            
CONECT   29   16                                                            
CONECT   30   20                                                            
CONECT   31   24                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

Synonyms

Value	Source
4,4'-Diaponeurosporen-4-al	ChEBI

Molecular Formula

C₃₀H₄₀O

Average Mass

416.649

Monoisotopic Mass

416.307915908

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal

Traditional Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C=O

InChI Identifier

InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+

InChI Key

XDVAYNOICRRSLG-ZVLLIQJTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty aldehyde
Fatty acyl
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

enal (CHEBI:79065 )
apo carotenoid triterpenoid (CHEBI:79065 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00074 g/L	ALOGPS
logP	7.76	ALOGPS
logP	8.01	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-4.2	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	12	ChemAxon
Refractivity	149.88 m³·mol⁻¹	ChemAxon
Polarizability	54.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1639800000-1fdfe4edc8a1e88aa954	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-069r-4497000000-82cc4d14800debc75150	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9286000000-b89ee9ba47f317e05826	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-c9ca0e8b6d681fe49c28	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-0009500000-824d8dfdddee708902db	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00y0-3219000000-11d6c8c1e2210d03b285	2019-02-23	View Spectrum

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

Metabolic Reactions

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	Firmicutes	1	Human feces; Human ; Human saliva; Human supragingival plaque; Human urine; Human sputum; Human subgingival plaque	Metabolic reconstruction
Bacteria	nah	1		Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	1	Human feces; Human ; Human saliva; Human supragingival plaque; Human urine; Human sputum; Human subgingival plaque	Metabolic reconstruction

Exposure Sources

Source Type	Activity	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

C00023141

Chemspider ID

Not Available

KEGG Compound ID

C19839

BioCyc ID

CPD-9912

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6443564

PDB ID

Not Available

ChEBI ID

79065

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 4,4'-Diaponeurosporen-4-al (MMDBc0007195)

MOL for #<Metabolite:0x00007f3e0a10b798>

3D MOL for #<Metabolite:0x00007f3e0a10b798>

3D SDF for #<Metabolite:0x00007f3e0a10b798>

3D-SDF for #<Metabolite:0x00007f3e0a10b798>

PDB for #<Metabolite:0x00007f3e0a10b798>

3D PDB for #<Metabolite:0x00007f3e0a10b798>

SMILES for #<Metabolite:0x00007f3e0a10b798>

INCHI for #<Metabolite:0x00007f3e0a10b798>

Structure for #<Metabolite:0x00007f3e0a10b798>

3D Structure for #<Metabolite:0x00007f3e0a10b798>