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Entry
CA00834                                                            

Classification
Carotenoid Name
Triophaxanthin
IUPAC name (3R)-3-Hydroxy-7,8-didehydro-7',8'-dihydro-7'-apo-beta-caroten-8'-one
Formula
C31H40O2
Molecular Weight 
444.63 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8 including one ketone (8 in total)
Number of
conjugated multiple bonds 
10 including one ketone (10 in total)
Isomers 
InChI
InChI=1S/C31H40O2/c1-23(13-9-10-14-24(2)17-12-18-26(4)28(6)32)15-11-16-25(3)19-20-30-27(5)21-29(33)22-31(30,7)8/h9-18,29,33H,21-22H2,1-8H3/b10-9+,15-11+,17-12+,23-13+,24-14+,25-16+,26-18+/t29-/m1/s1
InChIKey
SRFGYSDKAKCEJR-JRURUVFRSA-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[C@H](CC1(C)C)O)\C
XLogP
7.746
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
1
Complexity of molecule
0.082
Number of heavy atoms
33
TPSA
(Topological Polar Surface Area) 
37.300 Å2
Source organisms
Triopha carpenteri (Ref.102) - Gastropod
References
  • Ref.102 : McBeth, James W., Comparative Biochemistry and Physiology, Part B: Biochemistry & Molecular Biology (1972), 41(1), 55-68. , "Carotenoids from nudibranchs".
  • CAS
    198708-10-0
    Links to other DB
    KNApSAcK: C00023108

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