Structure Database (LMSD)
Common Name
Crustaxanthin
Systematic Name
β,β-Carotene-3,4,3',4'-tetrol
Synonyms
3D model of 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-QISQUURKSA-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+
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(O)C(O)CC2(C)C)=C(C)C(O)C1O
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Euchaeta
(#117960)
Hexanauplia
(#72037)
Carotenoids of temora turbinata, centropages furcatus, undinula vulgaris and euchaeta russelli,
Comparative Biochemistry and Physiology, 1982
Comparative Biochemistry and Physiology, 1982
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