Structure Database (LMSD)

Common Name
4,4'-Diapocaroten-4'-al-4-oic acid
Systematic Name
4'-Oxo-4,4'-diapo-psi,psi-caroten-4-oic acid
Synonyms
LM ID
LMPR0106010055
Formula
C30H36O3
Exact Mass
Calculate m/z
444.266445
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
Staphylococcus aureus (#1280)
Bacilli (#91061)
Identification of a carotenoid oxygenase synthesizing acyclic xanthophylls: combinatorial biosynthesis and directed evolution.,
Chem Biol, 2005
Pubmed ID: 15850982
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)
HJBGYTGFYJLBGT-KEFRQDFBSA-N
InChi (Click to copy)
InChI=1S/C30H36O3/c1-24(15-9-17-26(3)19-11-21-28(5)23-31)13-7-8-14-25(2)16-10-18-27(4)20-12-22-29(6)30(32)33/h7-23H,1-6H3,(H,32,33)/b8-7+,15-9+,16-10+,19-11+,20-12+,24-13+,25-14+,26-17+,27-18+,28-21+,29-22+
SMILES (Click to copy)
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)/C=O

Other Databases

PubChem CID
11853919
Carotenoid ID
CA00034

Calculated Physicochemical Properties

Heavy Atoms 33
Rings
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 519.61
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 7.73
Molar Refractivity 141.94

Admin

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