Structure Database (LMSD)

Common Name
Cochloxanthin
Systematic Name
6-Hydroxy-3-oxo-8'-apo-ε,psi-caroten-8'-oic acid
Synonyms
LM ID
LMPR01070606
Formula
C30H38O4
Exact Mass
Calculate m/z
462.27701
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cochlospermum vitifolium (#66675)
Magnoliopsida (#3398)
Vitixanthin and dihydrovitixanthin. New unusual 7'-apocarotenoic acids from Cochlospermum vitifolium,
Tetrahedron Letts, 1989

String Representations

InChiKey (Click to copy)
GEXJMFRWDKABED-ILNMZGKRSA-N
InChi (Click to copy)
InChI=1S/C30H38O4/c1-22(12-8-9-13-23(2)16-11-17-25(4)28(32)33)14-10-15-24(3)18-19-30(34)26(5)20-27(31)21-29(30,6)7/h8-20,34H,21H2,1-7H3,(H,32,33)/b9-8+,14-10+,16-11+,19-18+,22-12+,23-13+,24-15+,25-17+
SMILES (Click to copy)
C1C(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(=O)O)C(C)=CC1=O

Other Databases

PubChem CID
14160632
Carotenoid ID
CA00874

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 1
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 521.32
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 7.04
Molar Refractivity 141.85

Admin

Created at
17th Nov 2021
Updated at
1st Dec 2021