Structure Database (LMSD)

Common Name
Corbiculaxanthin 3'-acetate
Systematic Name
(3S,3'S,4'R,5'R,6'R)-3'-Ethanoyloxy-6',7'-didehydro-3,4,5'-triol
Synonyms
LM ID
LMPR01070680
Formula
C42H58O5
Exact Mass
Calculate m/z
642.428425
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
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)
SCJRNAKKXUSBHB-SCIFPNSYSA-N
InChi (Click to copy)
InChI=1S/C42H58O5/c1-29(18-14-20-31(3)22-24-36-33(5)39(45)37(44)28-40(36,7)8)16-12-13-17-30(2)19-15-21-32(4)23-25-38-41(9,10)26-35(47-34(6)43)27-42(38,11)46/h12-24,35,37,39,44-46H,26-28H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,29-16+,30-17+,31-20+,32-21+/t25-,35-,37-,39+,42+/m0/s1
SMILES (Click to copy)
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C)/C=C/C=C(\C)/C=C/C1=C(C)[C@H]([C@H](CC1(C)C)O)O

Other Databases

PubChem CID
11520205
Carotenoid ID
CA00358

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 2
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 722.71
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 10.19
Molar Refractivity 197.54

Admin

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