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Entry
CA00656                                                            

Classification
Carotenoid Name
3,4-Diketo-α-carotene;
3,4-Diketo-alpha-carotene
IUPAC name 3-Hydroxy-2,3-didehydro-beta,epsilon-caroten-4-one
Formula
C40H52O2
Molecular Weight 
564.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one ketone (12 in total)
Number of
conjugated multiple bonds 
12 including one ketone (12 in total)
Isomers 
InChI
InChI=1S/C40H52O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-26,28,35,41H,15,27H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+
InChIKey
JWANATKRIONTTO-GVVOHZSFSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(=CCCC1(C)C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)C(=CC1(C)C)O)\C
XLogP
13.819
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
1
Complexity of molecule
0.319
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
37.300 Å2
Source organisms
Micrococcus roseus  - Actinobacteria
References

CAS
6399-46-8
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