Structure Database (LMSD)

Common Name
7',8'-Didehydrodeepoxyneoxanthin
Systematic Name
(3S,5R,3'R)-6,7,7',8'-tetradehydro-β,β-carotene-3,5,3'-triol
Synonyms
LM ID
LMPR01070650
Formula
C40H54O3
Exact Mass
Calculate m/z
582.407295
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
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)
WHDXZXVBNOLRCU-XXZDAVLJSA-N
InChi (Click to copy)
InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37-39(8,9)27-35(42)28-40(37,10)43/h11-20,22,34-35,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t24?,34-,35+,40-/m1/s1
SMILES (Click to copy)

Other Databases

PubChem CID
11548767
Carotenoid ID
CA00978

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 670.53
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 9.81
Molar Refractivity 184.72

Admin

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