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Entry
CA00931                                                            

Classification
Carotenoid Name
A.g.471
IUPAC name (2R,6R,2'S)-2-(4-Hydroxy-3-methylbut-2-enyl)-2'-(3-methylbut-2-enyl)-3',4'-didehydro-1',2'-dihydro-epsilon,psi-caroten-1'-ol
Formula
C50H72O2
Molecular Weight 
705.076 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
InChI
InChI=1S/C50H72O2/c1-38(2)27-32-47(50(12,13)52)34-28-42(6)25-18-24-41(5)23-16-21-39(3)19-14-15-20-40(4)22-17-26-43(7)30-36-48-45(9)31-35-46(49(48,10)11)33-29-44(8)37-51/h14-31,34,36,46-48,51-52H,32-33,35,37H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,34-28+,36-30+,39-19+,40-20+,41-23+,42-25+,43-26+,44-29+/t46-,47-,48+/m0/s1
InChIKey
RCXMORFHIARFMO-OBKLMAIBSA-N
Canonical SMILES
OC/C(=C/C[C@H]1CC=C([C@H](C1(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)CC=C(C)C)\C)\C)\C)/C)/C)C)/C
XLogP
15.527
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.048
Number of heavy atoms
52
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms
Arthrobacter glacialis  - Actinobacteria
References

CAS
52262-66-5
Links to other DB
KNApSAcK: C00023094

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