Structure Database (LMSD)

Common Name
Ketohydroxylycopene
Systematic Name
3'-Hydroxy-psi,psi-caroten-4-one
Synonyms
LM ID
LMPR01070485
Formula
C40H54O2
Exact Mass
Calculate m/z
566.412381
Status
Curated
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
Phaseolus vulgaris (#3885)
Magnoliopsida (#3398)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
KPTDSQSXOOEINO-CATRKCNMSA-N
InChi (Click to copy)
InChI=1S/C40H54O2/c1-31(2)27-28-40(42)38(10)26-16-24-36(8)22-14-20-34(6)18-12-11-17-33(5)19-13-21-35(7)23-15-25-37(9)30-39(41)29-32(3)4/h11-27,29,39,41H,28,30H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+
SMILES (Click to copy)
C(=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=C/C=C(\C)/C=C/C=C(\C)/CC(O)/C=C(\C)/C

Other Databases

PubChem CID
87442385
Carotenoid ID
CA00184

Calculated Physicochemical Properties

Heavy Atoms 42
Rings
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 681.18
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.37
Molar Refractivity 187.86

Admin

Created at
17th Nov 2021
Updated at
25th Nov 2021