Structure Database (LMSD)

Common Name
4,4'-Diapocarotenoic acid
Systematic Name
4,4'-Diapo-psi,psi-caroten-4-oic acid
Synonyms
LM ID
LMPR0106010057
Formula
C30H38O2
Exact Mass
Calculate m/z
430.28718
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
Methylorubrum rhodinum (#29428)
Alphaproteobacteria (#28211)
On the biosynthesis of C30 carotenoic acid glucosyl esters in Pseudomonas rhodos. Analysis of car-​mutants,
Zeitschrift fur Naturforschung C, 1982

String Representations

InChiKey (Click to copy)
FUIUCBAOBOEADA-ZPZIOZIESA-N
InChi (Click to copy)
InChI=1S/C30H38O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-23H,1-7H3,(H,31,32)/b9-8+,17-10+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+
SMILES (Click to copy)
C(/C=C(\C)/C(=O)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
139179
PubChem CID
71533522
Carotenoid ID
CA00014

Calculated Physicochemical Properties

Heavy Atoms 32
Rings
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 513.46
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.55
Molar Refractivity 141.55

Admin

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