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Entry
CA00140                                                            

Classification
Carotenoid Name
1,2-Dihydroxy-3,4-didehydrolycopene
IUPAC name 3,4-Didehydro-1,2-dihydro-psi,psi-carotene-1,2-diol
Formula
C40H56O2
Molecular Weight 
568.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
InChI
InChI=1S/C40H56O2/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39(41)40(9,10)42/h11-12,14-20,22-31,39,41-42H,13,21H2,1-10H3/b12-11+,22-14+,23-15+,27-16+,28-17+,31-30+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+
InChIKey
DBXCVRBPPRBFRM-PLKLGRONSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C(C(O)(C)C)O)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C
XLogP
12.389
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms
Chondromyces apiculatus  - Deltaproteobacteria: myxobacterium
References

CAS
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