Structure Database (LMSD)
Common Name
(2R,2'S)-2,2'-Dihydroxy-beta-carotene
Systematic Name
(2R,2'S)-β,β-Carotene-2,2'-diol
Synonyms
3D model of (2R,2'S)-2,2'-Dihydroxy-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)
YNQCUMWYQVISHF-LFKFPCKFSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h11-22,25-26,37-38,41-42H,23-24,27-28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+/t37-,38+
SMILES (Click to copy)
[C@H]1(O)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=C/C2=C(C)CC[C@H](O)C2(C)C)=C(C)CC1
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Extatosoma tiaratum
(#7024)
Insecta
(#50557)
Carotenoids in the Stick Insect, Ectatosoma tiaratum Isolation of β,Ɛ-Caroten-2-ol and β,Ɛ-Caroten-2-one,
Zeitschrift für Naturforschung C, 1981
Zeitschrift für Naturforschung C, 1981
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
2
Aromatic Rings
Rotatable Bonds
10
Van der Waals Molecular Volume
664.38
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
11.12
Molar Refractivity
185.20
Admin
Created at
17th Nov 2021
Updated at
5th Jan 2022