Structure Database (LMSD)

Common Name
4,4'-Diapolycopenedial
Systematic Name
4,4'-Diapo-psi,psi-carotene-4,4'-dial
Synonyms
LM ID
LMPR0106010053
Status
Active
Exact Mass
Calculate m/z
428.27153
Formula
C30H36O2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
OBHXTIIHLYSQRY-RAGRHNDSSA-N
InChi (Click to copy)
InChI=1S/C30H36O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-24H,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+
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=O)/C

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

Other Databases

CHEBI ID
62450
PubChem CID
11102033
Carotenoid ID
CA00013

Calculated Physicochemical Properties

Heavy Atoms 32
Rings
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 510.82
Topological Polar Surface Area 34.14
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 7.84
Molar Refractivity 140.37

Admin

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