Structure Database (LMSD)

Common Name
Corbiculaxanthin
Systematic Name
(3S,3'S,4'R,5'R,6'R)-6',7'-didehydro-3,4,3',5-tetrol
Synonyms
LM ID
LMPR01070663
Formula
C40H56O4
Exact Mass
Calculate m/z
600.417861
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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
Corbicula (#45948)
Bivalvia (#6544)
Carotenoids in three species of Corbicula Clams, Corbicula japonica, Corbicula sandai, and Corbicula sp. (Chinese Freshwater Corbicula Clam).,
J Agric Food Chem, 2005
Pubmed ID: 16218688

String Representations

InChiKey (Click to copy)
UWZLPMMHZRFPKY-JLZKEKHISA-N
InChi (Click to copy)
InChI=1S/C40H56O4/c1-28(17-13-19-30(3)21-23-34-32(5)37(43)35(42)27-38(34,6)7)15-11-12-16-29(2)18-14-20-31(4)22-24-36-39(8,9)25-33(41)26-40(36,10)44/h11-23,33,35,37,41-44H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,28-15+,29-16+,30-19+,31-20+/t24-,33-,35-,37+,40+/m0/s1
SMILES (Click to copy)
C1C(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@@]=C2[C@](C)(O)C[C@@H](O)CC2(C)C)=C(C)[C@@H](O)[C@H]1O

Other Databases

PubChem CID
11650127
Carotenoid ID
CA00350

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 681.96
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 9.62
Molar Refractivity 187.99

Admin

Created at
17th Nov 2021
Updated at
2nd Dec 2021