MiMeDB: Showing metabocard for all-trans-4,4'-diaponeurosporene (MMDBc0054330)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:07:15 UTC

Update Date

2022-09-01 02:28:31 UTC

Metabolite ID

MMDBc0054330

Metabolite Identification

Common Name

all-trans-4,4'-diaponeurosporene

Description

4,4'-diaponeurosporene belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, 4,4'-diaponeurosporene is considered to be an isoprenoid lipid molecule. 4,4'-diaponeurosporene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533007211515362D          
 
 30 29  0  0  0  0            999 V2000
    9.4465  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1609  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8754  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5899  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3044  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0189  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7334  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4478  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1624  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8768  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5914  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3058  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0203  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7348  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4493  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1637  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8783  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5927  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3072  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0217  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7362  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4507  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1652  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8796  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1609   -9.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1652  -11.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3072  -11.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4493  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0189   -9.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8768   -9.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 23 26  1  0  0  0  0
 19 27  1  0  0  0  0
 15 28  1  0  0  0  0
  6 29  1  0  0  0  0
 10 30  1  0  0  0  0
M  END

 
  Mrv1533007211515362D          
 
 30 29  0  0  0  0            999 V2000
    9.4465  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1609  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8754  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5899  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3044  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0189  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7334  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4478  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1624  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8768  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5914  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3058  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0203  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7348  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4493  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1637  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8783  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5927  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3072  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0217  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7362  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4507  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1652  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8796  -10.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1609   -9.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1652  -11.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3072  -11.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4493  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0189   -9.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8768   -9.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 23 26  1  0  0  0  0
 19 27  1  0  0  0  0
 15 28  1  0  0  0  0
  6 29  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054330

> <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

> <INCHI_IDENTIFIER>
InChI=1S/C30H42/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-11,13-19,21-24H,12,20H2,1-8H3/b10-9+,19-11+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+

> <INCHI_KEY>
FPSYVUBUILNSRF-MQMKOTMBSA-N

> <FORMULA>
C30H42

> <MOLECULAR_WEIGHT>
402.666

> <EXACT_MASS>
402.328651352

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.39519305006333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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-decaene

> <ALOGPS_LOGP>
8.12

> <JCHEM_LOGP>
8.974324926000001

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
149.08420000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-diaponeurosporene

> <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  C   UNK     0      17.633 -20.251   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.967 -19.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.301 -20.251   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.635 -19.481   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.968 -20.251   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.302 -19.481   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.636 -20.251   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.969 -19.481   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.303 -20.251   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.637 -19.481   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.971 -20.251   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.304 -19.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.638 -20.251   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.972 -19.481   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.305 -20.251   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.639 -19.481   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.973 -20.251   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.306 -19.481   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.640 -20.251   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.974 -19.481   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.308 -20.251   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.641 -19.481   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.975 -20.251   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.309 -19.481   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.967 -17.942   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.975 -21.791   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.640 -21.791   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.305 -21.791   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.302 -17.942   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.637 -17.941   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23                                                            
CONECT   25    2                                                            
CONECT   26   23                                                            
CONECT   27   19                                                            
CONECT   28   15                                                            
CONECT   29    6                                                            
CONECT   30   10                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

Synonyms

Value	Source
all-trans-4,4'-Diaponeurosporene	ChEBI

Molecular Formula

C₃₀H₄₂

Average Mass

402.666

Monoisotopic Mass

402.328651352

IUPAC Name

(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-decaene

Traditional Name

4,4'-diaponeurosporene

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

InChI Identifier

InChI=1S/C30H42/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-11,13-19,21-24H,12,20H2,1-8H3/b10-9+,19-11+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+

InChI Key

FPSYVUBUILNSRF-MQMKOTMBSA-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
Branched unsaturated hydrocarbon
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

apo carotenoid triterpenoid (CHEBI:62743 )
polyene (CHEBI:62743 )
triterpene (CHEBI:62743 )
C40 isoprenoids (tetraterpenes) (C16145 )
C40 isoprenoids (tetraterpenes) (LMPR01070132 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00086 g/L	ALOGPS
logP	8.12	ALOGPS
logP	8.97	ChemAxon
logS	-5.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	149.08 m³·mol⁻¹	ChemAxon
Polarizability	54.4 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	splash10-0udi-0433900000-5f605f30e60e736dc56f	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0o6r-3973100000-69c25a10f64aecbacc75	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ar0-7595000000-598f10141254f576b924	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000900000-f858a8d3904dc587f950	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0000900000-956f4bd546f87009e9c3	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-1889100000-415680d9663a2879cda5	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	12	Human ; Cattle ; Human feces; Human subgingival plaque; Human saliva

Exposure Sources

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

C00023134

Chemspider ID

Not Available

KEGG Compound ID

C16145

BioCyc ID

CPD-9911

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6443791

PDB ID

Not Available

ChEBI ID

62743

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 all-trans-4,4'-diaponeurosporene (MMDBc0054330)

MOL for #<Metabolite:0x00007fdb35a3e3b0>

3D MOL for #<Metabolite:0x00007fdb35a3e3b0>

3D SDF for #<Metabolite:0x00007fdb35a3e3b0>

3D-SDF for #<Metabolite:0x00007fdb35a3e3b0>

PDB for #<Metabolite:0x00007fdb35a3e3b0>

3D PDB for #<Metabolite:0x00007fdb35a3e3b0>

SMILES for #<Metabolite:0x00007fdb35a3e3b0>

INCHI for #<Metabolite:0x00007fdb35a3e3b0>

Structure for #<Metabolite:0x00007fdb35a3e3b0>

3D Structure for #<Metabolite:0x00007fdb35a3e3b0>