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Entry
CA01150                                                            

Classification
Carotenoid Name
Vitamin A3;
3-Hydroxy-all-trans-retinol;
3-Hydroxyretinol
IUPAC name 15-Apo-beta-caroten-3,15-diol
Formula
C20H30O2
Molecular Weight 
302.44 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
5
Number of
conjugated multiple bonds 
5
Isomers 
InChI
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
InChIKey
OBODKGDXEIUEIH-ZCEAMUHZSA-N
Canonical SMILES
OC/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)\C
XLogP
4.073
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
0
Complexity of molecule
0.115
Number of heavy atoms
22
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms
Bagarius bagarius (Ref.580) - Bony fish: dwarf goonch
Wallago attu (Ref.580) - Bony fish
References
  • Ref.580 : ARUN B. BARUA, RATHIN C. DAS and KAMNA VERMA, Biochem. J. (1977) 168, 557-564, "Occurrence of 3-Hydroxyretinol in the Freshwater Fish Bagarius bagarius and Wallago attu ISOLATION AND SYNTHESIS".
  • CAS

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