Structure Database (LMSD)

Common Name
4,4'-Diapolycopen-4-al
Systematic Name
4,4'-Diapo-psi,psi-caroten-4-al
Synonyms
LM ID
LMPR0106010052
Formula
C30H38O
Exact Mass
Calculate m/z
414.292265
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Acyclic triterpenoids [PR010601]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Enterococcus faecium (#1352)
Bacilli (#91061)
Triterpenoid carotenoids and related lipids. Triterpenoid carotenoid aldehydes from Streptococcus faecium UNH 564P.,
Biochem J, 1976
Pubmed ID: 1275886

String Representations

InChiKey (Click to copy)
WJIRXBXHLMIPEE-FXMPDBABSA-N
InChi (Click to copy)
InChI=1S/C30H38O/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/h8-24H,1-7H3/b9-8+,17-10+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+
SMILES (Click to copy)
C(/C=C(\C)/C=O)=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C=C\C=C(/C)\C)/C

Other Databases

CHEBI ID
138599
PubChem CID
6506864
Carotenoid ID
CA00010

Calculated Physicochemical Properties

Heavy Atoms 31
Rings
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 504.67
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 8.66
Molar Refractivity 139.98

Admin

Created at
17th Nov 2021
Updated at
19th Nov 2021