Structure Database (LMSD)

Common Name
4'-Hydroxy-4,4'-diaponeurosporene-4-oic acid
Systematic Name
7',8'-Dihydro-4'-hydroxy-4,4'-diapo-psi,psi-caroten-4-oic acid
Synonyms
LM ID
LMPR0106010058
Formula
C30H40O3
Exact Mass
Calculate m/z
448.297745
Status
Active
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)
The triterpenoid carotenoids and related terpenoids in Staphylococcus aureus 209P.,
Can J Biochem Cell Biol, 1983
Pubmed ID: 6627101

String Representations

InChiKey (Click to copy)
DLMCYEPKRUIRPR-VGNCPUALSA-N
InChi (Click to copy)
InChI=1S/C30H40O3/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/h7-10,12-18,20-22,31H,11,19,23H2,1-6H3,(H,32,33)/b8-7+,15-9+,16-10+,20-12+,24-13+,25-14+,26-17+,27-18+,28-21+,29-22+
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(\CC/C=C(\C)/CO)/C

Other Databases

PubChem CID
171119076
Carotenoid ID
CA00028

Calculated Physicochemical Properties

Heavy Atoms 33
Rings
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 524.89
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 8.03
Molar Refractivity 143.55

Admin

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