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Entry
CA01041                                                            

Classification
Carotenoid Name
(all-E)-Retinoyl-β-glucuronide;
Retinoic aicd, 1-ester with β-D-glucopyranosiduronic acid;
Retinoic aicd, 1-ester with beta-D-glucopyranosiduronic acid;
all-trans-Retinoyl-beta-glucuronide;
Retinoyl glucuronide;
β-D-Glucopyranuronic acid, 1-retinoate
IUPAC name 15-Apo-15-beta-D-glucuronosyl-beta-caroten-15-oic acid
Formula
C26H36O8
Molecular Weight 
476.548 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
6 including one carboxylic acid glucuronide (6 in total)
Number of
conjugated multiple bonds 
6 including one carboxylic acid glucuronide (6 in total)
Isomers 
InChI
InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1
InChIKey
MTGFYEHKPMOVNE-NEFMKCFNSA-N
Canonical SMILES
O=C(O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
XLogP
5.105
Hydrogen Bond donors
(Lipinski's definition)
4
Hydrogen Bond Acceptors
(Lipinski's definition)
8
LipinskiFailures
1
Complexity of molecule
0.314
Number of heavy atoms
34
TPSA
(Topological Polar Surface Area) 
133.520 Å2
Source organisms

References

CAS
401-10-5
Links to other DB

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