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Entry
CA00036                                                            

Classification
Carotenoid Name

IUPAC name 4'-(beta-D-Glucopyranosyloxy)-7',8'-dihydro-4,4'-diapo-psi,psi-caroten-4-oic acid
Formula
C36H48O8
Molecular Weight 
608.744 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/C36H48O8/c1-25(13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)35(41)42)15-9-17-27(3)19-11-21-29(5)24-43-36-34(40)33(39)32(38)31(23-37)44-36/h7-22,31-34,36-40H,23-24H2,1-6H3,(H,41,42)/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+/t31-,32-,33+,34-,36-/m1/s1
InChIKey
SPZOTGUASMZIGP-NKVGGDMGSA-N
Canonical SMILES
OC[C@H]1O[C@@H](OC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
6.498
Hydrogen Bond donors
(Lipinski's definition)
5
Hydrogen Bond Acceptors
(Lipinski's definition)
8
LipinskiFailures
2
Complexity of molecule
0.065
Number of heavy atoms
44
TPSA
(Topological Polar Surface Area) 
136.680 Å2
Source organisms
Staphylococcus aureus 209P  - Firmicutes - Bacilli
References

CAS
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