Structure Database (LMSD)

Common Name
Vitamin A3
Systematic Name
15-Apo-β-caroten-3,15-diol
Synonyms
  • all-trans-3R-hydroxyretinol
LM ID
LMPR01090058
Formula
C20H30O2
Exact Mass
Calculate m/z
302.22458
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
Retinoids [PR0109]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bagarius bagarius (#497982)
Actinopteri (#186623)
Occurrence of 3-hydroxyretinol in the freshwater fish Bagarius bagarius and Wallago attu. Isolation and synthesis.,
Biochem J, 1977
Pubmed ID: 606253

String Representations

InChiKey (Click to copy)
OBODKGDXEIUEIH-ZCEAMUHZSA-N
InChi (Click to copy)
InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/CO)=C(C)C[C@H]1O

Other Databases

PubChem CID
22797834
Carotenoid ID
CA01150

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 346.58
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 5.05
Molar Refractivity 95.60

Admin

Created at
17th Nov 2021
Updated at
23rd Jun 2022