Structure Database (LMSD)

Common Name
Acetyl-4,4'-diapolycopene-4,4'-dioate
Systematic Name
Acetyl-4,4'-diapo-psi,psi-carotene-4,4'-dioic acid
Synonyms
LM ID
LMPR0106010061
Formula
C32H38O5
Exact Mass
Calculate m/z
502.271925
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
Sporosarcina aquimarina (#114975)
Bacilli (#91061)
The biosynthetic pathway to a novel derivative of 4,4'-diapolycopene-4,4'-oate in a red strain of Sporosarcina aquimarina.,
Arch Microbiol, 2012
Pubmed ID: 22526266

String Representations

InChiKey (Click to copy)
XZSHGKKTJFGQGM-SGXYKMMNSA-N
InChi (Click to copy)
InChI=1S/C32H38O5/c1-24(16-10-18-26(3)20-12-22-28(5)31(34)35)14-8-9-15-25(2)17-11-19-27(4)21-13-23-29(6)32(36)37-30(7)33/h8-23H,1-7H3,(H,34,35)/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(=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(/C)\C(=O)O

Other Databases

PubChem CID
102454761
Carotenoid ID
CA00033

Calculated Physicochemical Properties

Heavy Atoms 37
Rings
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 569.15
Topological Polar Surface Area 80.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 7.62
Molar Refractivity 152.65

Admin

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