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Entry
CA00856                                                            

Classification
Carotenoid Name
Hopkinsiaxanthin
IUPAC name 3-Hydroxy-7,8-didehydro-7',8'-dihydro-7'-apo-beta-carotene-4,8'-dione
Formula
C31H38O3
Molecular Weight 
458.614 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8 and 2 including two ketones (10 in total)
Number of
conjugated multiple bonds 
11 including two ketones (11 in total)
Isomers 
InChI
InChI=1S/C31H38O3/c1-22(13-9-10-14-23(2)17-12-18-25(4)27(6)32)15-11-16-24(3)19-20-28-26(5)30(34)29(33)21-31(28,7)8/h9-18,29,33H,21H2,1-8H3/b10-9+,15-11+,17-12+,22-13+,23-14+,24-16+,25-18+
InChIKey
NIJIWUMFAXOVCR-GEJHFAQRSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C)/C)/C)/C=C/C=C(/C#CC1=C(C)C(=O)C(CC1(C)C)O)\C
XLogP
7.312
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
1
Complexity of molecule
0.083
Number of heavy atoms
34
TPSA
(Topological Polar Surface Area) 
54.370 Å2
Source organisms
Hopkinsia rosacea  - Gastropod
References

CAS
12708-31-5
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