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Entry
CA00077                                                            

Classification
Carotenoid Name
1-Hydroxy-1,2-dihydrophytoene
IUPAC name 1,2,7,8,11,12,7',8',11',12'-Decahydro-psi,psi-caroten-1-ol
Formula
C40H66O
Molecular Weight 
562.928 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
3
Number of
conjugated multiple bonds 
3
Isomers 
InChI
InChI=1S/C40H66O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,19-21,25-27,30,41H,13-18,22-24,28-29,31-32H2,1-10H3/b12-11+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
InChIKey
KBQFBNZDXFANLM-FECNPAFWSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/CC/C=C(/CC/C=C(/CCCC(O)(C)C)\C)\C
XLogP
13.646
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
41
TPSA
(Topological Polar Surface Area) 
20.230 Å2
Source organisms
Rhodospirillum rubrum  - Alphaproteobacteria: phototrophic purple bacteria
References

CAS
29578-34-5
Links to other DB
KNApSAcK: C00022858

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