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Entry
CA00927                                                            

Classification
Carotenoid Name

IUPAC name 1',2'-Epoxy-2'-(2,3-epoxy-3-methylbutyl)-2-(3-hydroxy-3-methylbutyl)-3',4'-didehydro-1,2,1',2'-tetrahydro-psi,psi-caroten-1-ol
Formula
C50H74O4
Molecular Weight 
739.092 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/C50H74O4/c1-38(23-17-25-40(3)27-19-29-42(5)31-32-44(47(9,10)52)34-35-46(7,8)51)21-15-16-22-39(2)24-18-26-41(4)28-20-30-43(6)33-36-50(49(13,14)54-50)37-45-48(11,12)53-45/h15-30,33,36,44-45,51-52H,31-32,34-35,37H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,36-33+,38-21+,39-22+,40-25+,41-26+,42-29+,43-30+
InChIKey
FTHGLIAUGLDZKJ-GOFOOWLJSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C1(CC2OC2(C)C)OC1(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC(C(O)(C)C)CCC(O)(C)C)\C)\C
XLogP
13.616
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.055
Number of heavy atoms
54
TPSA
(Topological Polar Surface Area) 
65.520 Å2
Source organisms
Halobacterium sp.  - Archaea: Euryarchaeota
References

CAS
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Links to other DB

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