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Entry
CA00742                                                            

Classification
Carotenoid Name
4-Ketocapsanthin
IUPAC name 3,3'-Dihydroxy-beta,kappa-carotene-4,6'-dione
Formula
C40H54O4
Molecular Weight 
598.832 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including two ketones (12 in total)
Number of
conjugated multiple bonds 
12 including two ketones (12 in total)
Isomers 
InChI
InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-23-34-32(5)37(44)35(42)27-38(34,6)7)15-11-12-16-29(2)18-14-20-31(4)22-24-36(43)40(10)26-33(41)25-39(40,8)9/h11-24,33,35,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
InChIKey
DWELIVIQFWXXTH-ROKXECAJSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)C(CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C(=O)C1(C)CC(CC1(C)C)O)\C
XLogP
9.458
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.306
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
74.600 Å2
Source organisms
Capsicum annuum spp.  - Land plant: paprika
References

CAS
50439-72-0
Links to other DB
LipidBank: VCA0080

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