Structure Database (LMSD)
Common Name
Erythroxanthin
Systematic Name
(3S,2'R,3'R)-3,2',3'-Trihydroxy-β,β-caroten-4-one
Synonyms
3D model of Erythroxanthin
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)
BXNQAFXAAGMCRJ-DKRKRNALSA-N
InChi (Click to copy)
InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)38(44)40(33,9)10)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)37(43)36(42)26-39(34,7)8/h11-24,35-36,38,41-42,44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36+,38+/m1/s1
SMILES (Click to copy)
C1(=C(C)C(=O)[C@@H](O)CC1(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Brevundimonas
(#2622653)
Alphaproteobacteria
(#28211)
New Trihydroxy-keto-carotenoids Isolated from an Astaxanthin-producing Marine Bacterium.,
Biosci Biotechnol Biochem, 1996
Biosci Biotechnol Biochem, 1996
Pubmed ID:
27299394
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
2
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
679.32
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
9.56
Molar Refractivity
187.49
Admin
Created at
-
Updated at
22nd Mar 2024