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Entry
CA00679                                                            

Classification
Carotenoid Name
Nigroxanthin;
3',4'-Didehydro-β,γ-carotene-3,6'-diol
IUPAC name 3',4'-Didehydro-beta,gamma-carotene-3,6'-diol
Formula
C40H54O2
Molecular Weight 
566.832 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10 and 2 (12 in total)
Number of
conjugated multiple bonds 
10 and 2 (12 in total)
Isomers 
InChI
InChI=1S/C40H54O2/c1-30(18-13-20-32(3)23-24-37-34(5)28-36(41)29-38(37,7)8)16-11-12-17-31(2)19-14-21-33(4)25-27-40(42)35(6)22-15-26-39(40,9)10/h11-25,27,36,41-42H,6,26,28-29H2,1-5,7-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+,33-21+
InChIKey
BYJIOUBZISYXSQ-JEFJXCMXSA-N
Canonical SMILES
OC1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1(O)C(=C)C=CCC1(C)C)\C)\C)/C)/C)C
XLogP
10.232
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
1
Complexity of molecule
0.312
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms
Capsicum annuum var. longum nigrum  - Land plant: red paprika
References

CAS
158312-69-7
Links to other DB
KNApSAcK: C00022869

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