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Entry
CA00922                                                            

Classification
Carotenoid Name
3',4'-Epoxymonoanhydrobacterioruberin
IUPAC name (2S,2'-,3'-,4'-)-3',4'-Epoxy-2-(3-hydroxy-3-methylbutyl)-2'-(3-methylbut-2-enyl)-3,4-didehydro-1,2,1',2'-tetrahydro-psi,psi-carotene-1,1'-diol
Formula
C50H74O4
Molecular Weight 
739.092 g/mol
Structure      Search similar carotenoids

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/c1-37(2)31-34-45(50(13,14)53)47-46(54-47)43(8)30-20-29-41(6)26-18-24-39(4)22-16-15-21-38(3)23-17-25-40(5)27-19-28-42(7)32-33-44(49(11,12)52)35-36-48(9,10)51/h15-33,44-47,51-53H,34-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,29-20+,33-32+,38-21+,39-22+,40-25+,41-26+,42-28+,43-30+/t44-,45?,46?,47?/m1/s1
InChIKey
HKXMBXXNJAICIG-TVOYLSQCSA-N
Canonical SMILES
CC(C(C1OC1/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)CCC(O)(C)C)\C)\C)\C)/C)/C)/C)CC=C(C)C)(O)C
XLogP
13.045
Hydrogen Bond donors
(Lipinski's definition)
3
Hydrogen Bond Acceptors
(Lipinski's definition)
4
LipinskiFailures
2
Complexity of molecule
0.023
Number of heavy atoms
54
TPSA
(Topological Polar Surface Area) 
73.220 Å2
Source organisms

References

CAS
165675-36-5
Links to other DB
KNApSAcK: C00023101

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