Structure Database (LMSD)

Common Name
Crassostreaxanthin B
Systematic Name
(3R,3'-)-3,3'-Dihydroxy-7,8-didehydro-1',2',7',8'-tetrahydro-6'-methyl-16'-nor-β,psi-carotene-1',8'-dione
Synonyms
LM ID
LMPR01070590
Formula
C40H54O4
Exact Mass
Calculate m/z
598.40221
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
Magallana gigas (#29159)
Bivalvia (#6544)
Crassostreaxanthins A and B, novel marine carotenoids from the oyster Crassostrea gigas,
Tetrahedron Letts, 1992

String Representations

InChiKey (Click to copy)
LGLPDUBVWXHHHU-HUJBFANOSA-N
InChi (Click to copy)
InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-38-34(7)24-37(43)27-40(38,9)10)15-11-12-16-29(2)19-14-20-31(4)39(44)25-33(6)32(5)23-36(42)26-35(8)41/h11-20,36-37,42-43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,33-32+/t36?,37-/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(/C)=C(\C)/CC(O)CC(=O)C

Other Databases

PubChem CID
23428097
Carotenoid ID
CA00295

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 689.04
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 9.54
Molar Refractivity 186.89

Admin

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