Structure Database (LMSD)
Common Name
(3S,4R,3'R,4'R)-Crustaxanthin
Systematic Name
(3S,4R,3'R,4'R)-β,β-Carotene-3,4,3',4'-tetrol
Synonyms
3D model of (3S,4R,3'R,4'R)-Crustaxanthin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
BHCRLQHBUDRLQM-FOYYWXHXSA-N
InChi (Click to copy)
InChI=1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37-,38-/m1/s1
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)[C@@H](O)[C@H](O)CC2(C)C)=C(C)[C@@H](O)[C@@H]1O
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Salvelinus alpinus
(#8036)
Actinopteri
(#186623)
Astaxanthin and its metabolites idoxanthin and crustaxanthin in flesh, skin, and gonads of sexually immature and maturing Arctic charr (Salvelinus alpinus (L.)).,
Comp Biochem Physiol B Biochem Mol Biol, 2000
Comp Biochem Physiol B Biochem Mol Biol, 2000
Pubmed ID:
10818273
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
2
Aromatic Rings
Rotatable Bonds
10
Van der Waals Molecular Volume
681.96
Topological Polar Surface Area
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
9.63
Molar Refractivity
189.00
Admin
Created at
17th Nov 2021
Updated at
2nd Dec 2021