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Entry
CA00913                                                            

Classification
Carotenoid Name

IUPAC name 2-(4-Hydroxy-3-methylbut-2-enyl)-7,8,7',8'-tetrahydro-epsilon,psi-carotene
Formula
C45H68O
Molecular Weight 
624.994 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
7
Number of
conjugated multiple bonds 
7
Isomers 
InChI
InChI=1S/C45H68O/c1-35(2)18-14-21-38(5)24-16-26-39(6)25-15-22-36(3)19-12-13-20-37(4)23-17-27-40(7)29-33-44-42(9)30-32-43(45(44,10)11)31-28-41(8)34-46/h12-13,15,17-20,22-25,27-28,30,43-44,46H,14,16,21,26,29,31-34H2,1-11H3/b13-12+,22-15+,23-17+,36-19+,37-20+,38-24+,39-25+,40-27+,41-28+
InChIKey
DWFSIGAGLBDXKW-HHYHVSHPSA-N
Canonical SMILES
OC/C(=C/CC1CC=C(C(C1(C)C)CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)C)/C
XLogP
15.144
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
2
Complexity of molecule
0.053
Number of heavy atoms
46
TPSA
(Topological Polar Surface Area) 
20.230 Å2
Source organisms
Micrococcus luteus  - Actinobacteria: normal inhabitant of human, same as Micrococcus lysodeikticus
References

CAS
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Links to other DB

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