BETA-D-FRUCTOFURANOSYL ALPHA-D-GLUCOPYRANOSIDE, MONO(3-(4-HYDROXYDEC-1-ENYL) 2-(2-HYDROXYETHYL) 9-HYDROGEN NONANE-1,2,9-TRICARBOXYLATE)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00240929

Structure

InChI Key UYCORZHZFZCRHD-AALVTZLDSA-N
Smiles CCCCCCC(O)CC=CC(CCCCCCC(O)=O)C(CCO)(CC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C36H62O18/c1-2-3-4-8-13-23(41)14-10-12-22(11-7-5-6-9-15-26(42)43)35(16-17-37,34(50)54-36(21-40)32(49)29(46)25(20-39)53-36)18-27(44)52-33-31(48)30(47)28(45)24(19-38)51-33/h10,12,22-25,28-33,37-41,45-49H,2-9,11,13-21H2,1H3,(H,42,43)/b12-10+/t22-,23+,24-,25?,28?,29-,30?,31-,32?,33-,35+,36?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H62O18
Molecular Weight 782.39
AlogP -1.25
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 11.0
Number of Rotational Bond 26.0
Polar Surface Area 310.66
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 94166-86-6
NORMAN SUSDAT
PubChem 44149652
ChemSpider 57523609.0
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