Structure Database (LMSD)

HO O O O
Common Name
Crassostreaxanthin A
Systematic Name
(3R,3'R,5'R,6'S)-3',6'-Epoxy-3-hydroxy-6'-methyl-7,8-didehydro-1',2',5',6',7',8'-hexahydro-16'-nor-β,psi-carotene-1',8'-dione
Synonyms
LM ID
LMPR01070589
Formula
C40H54O4
Exact Mass
Calculate m/z
598.40221
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
KFNGKYUGHHQDEE-AXWOCEAUSA-N
InChi (Click to copy)
InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-37-32(5)23-35(42)26-39(37,8)9)15-11-12-16-29(2)19-14-20-31(4)38(43)27-40(10)33(6)24-36(44-40)25-34(7)41/h11-20,33,35-36,42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,35-,36-,40+/m1/s1
SMILES (Click to copy)
C(#CC1C(C)(C)C[C@H](O)CC=1C)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@@]1(C)[C@H](C)C[C@H](CC(=O)C)O1

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Crassostrea gigas (#29159)
Bivalvia (#6544)
Crassostreaxanthins A and B, novel marine carotenoids from the oyster Crassostrea gigas,
Tetrahedron Letts, 1992

Other Databases

CHEBI ID
181915
PubChem CID
23428096
Carotenoid ID
CA00296

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 679.32
Topological Polar Surface Area 65.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 9.92
Molar Refractivity 185.46

Admin

Created at
17th Nov 2021
Updated at
30th Nov 2021