Structure Database (LMSD)

Common Name
Hydratoperidinin
Systematic Name
(3S,5R,6S,3'S,5R,6'R)-3'-ethanoyloxy-6',7'-didehydro-3,5,6,5'-tetrahydroxy--12',13',20'-trinor-β,β-caroten-19,11-olide
Synonyms
LM ID
LMPR01070876
Formula
C39H52O8
Exact Mass
Calculate m/z
648.36622
Status
Active
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 japonica (#141464)
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)
OUSTUFWOJHCUGD-FROCQLDGSA-N
InChi (Click to copy)
InChI=1S/C39H52O8/c1-26(16-17-33-35(4,5)24-32(46-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)47-31)18-19-39(45)36(6,7)22-30(41)23-38(39,9)44/h10-16,18-21,30,32,41,43-45H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17-,30-,32-,37+,38+,39-/m0/s1
SMILES (Click to copy)

Other Databases

PubChem CID
11599926
Carotenoid ID
CA00981

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 3
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 687.46
Topological Polar Surface Area 135.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 7.59
Molar Refractivity 185.14

Admin

Created at
17th Nov 2021
Updated at
20th Dec 2021