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Entry
CA00842                                                            

Classification
Carotenoid Name
Neurosporaxanthin β-D-glucopyranoside;
Neurosporaxanthin beta-D-glucopyranoside
IUPAC name 4'-Apo-beta-caroten-4'-oic acid beta-D-glucopyranoside
Formula
C41H56O7
Molecular Weight 
660.858 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one ketone (12 in total)
Number of
conjugated multiple bonds 
12 including one ketone (12 in total)
Isomers 
InChI
InChI=1S/C41H56O7/c1-28(15-9-10-16-29(2)18-12-20-31(4)24-25-34-32(5)23-14-26-41(34,7)8)17-11-19-30(3)21-13-22-33(6)39(46)48-40-38(45)37(44)36(43)35(27-42)47-40/h9-13,15-22,24-25,35-38,40,42-45H,14,23,26-27H2,1-8H3/b10-9+,17-11+,18-12+,21-13+,25-24+,28-15+,29-16+,30-19+,31-20+,33-22+/t35-,36-,37+,38-,40+/m1/s1
InChIKey
YSGAYBLYIWOPCW-JMMITHPASA-N
Canonical SMILES
OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)CCCC2(C)C)\C)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O
XLogP
10.077
Hydrogen Bond donors
(Lipinski's definition)
4
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.327
Number of heavy atoms
48
TPSA
(Topological Polar Surface Area) 
116.450 Å2
Source organisms

References

CAS
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Links to other DB
LipidBank: VCA1125

   Search other references with Google Scholar