Structure Database (LMSD)

Common Name
Methyl 4,4'-diapolycopene-dioate
Systematic Name
Methyl-4,4'-diapo-psi,psi-carotene-4,4'-dioic acid
Synonyms
LM ID
LMPR0106010059
Formula
C31H38O4
Exact Mass
Calculate m/z
474.27701
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
Cytobacillus firmus (#1399)
Bacilli (#91061)
Biosynthesis of a novel C30 carotenoid in Bacillus firmus isolates.,
J Appl Microbiol, 2012
Pubmed ID: 22738026

String Representations

InChiKey (Click to copy)
MTDKWFMKYDMSLI-SGXYKMMNSA-N
InChi (Click to copy)
InChI=1S/C31H38O4/c1-24(16-10-18-26(3)20-12-22-28(5)30(32)33)14-8-9-15-25(2)17-11-19-27(4)21-13-23-29(6)31(34)35-7/h8-23H,1-7H3,(H,32,33)/b9-8+,16-10+,17-11+,20-12+,21-13+,24-14+,25-15+,26-18+,27-19+,28-22+,29-23+
SMILES (Click to copy)
C(=C(/C(=O)OC)\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)\C(=O)O

Other Databases

PubChem CID
88311901
Carotenoid ID
CA00032

Calculated Physicochemical Properties

Heavy Atoms 35
Rings
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 545.70
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 7.70
Molar Refractivity 147.89

Admin

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