Structure Database (LMSD)
Common Name
(3S,4S,3'R)-3,4,3'-Trihydroxy-beta-carotene
Systematic Name
(3S,4S,3'R)-β,β-Carotene-3,4,3'-triol
Synonyms
3D model of (3S,4S,3'R)-3,4,3'-Trihydroxy-beta-carotene
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)
RNQDFWZVKBSPOZ-WRFIPARCSA-N
InChi (Click to copy)
InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,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[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
Gymnogobius castaneus
(#255296)
Actinopteri
(#186623)
New Acetylenic Carotenoid 6'-Epimonadoxanthin from the Rosary Goby Gymnogobius castaneus.,
J Oleo Sci, 2018
J Oleo Sci, 2018
Pubmed ID:
30305558
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
2
Aromatic Rings
Rotatable Bonds
10
Van der Waals Molecular Volume
673.17
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
10.38
Molar Refractivity
187.10
Admin
Created at
17th Nov 2021
Updated at
2nd Dec 2021