SUCROSE MONOOLEATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 59D2U9PL7D
EPA CompTox DTXSID601021912

Structure

InChI Key PADFJAZLOZIRQH-KTKRTIGZSA-N
Smiles CCCCCCCCC=C/CCCCCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C30H54O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)39-19-22-25(35)28(38)30(20-32,41-22)42-29-27(37)26(36)24(34)21(18-31)40-29/h9-10,21-22,24-29,31-32,34-38H,2-8,11-20H2,1H3/b10-9-/t21-,22-,24-,25-,26+,27-,28+,29-,30+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H54O12
Molecular Weight 606.36
AlogP 1.19
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 21.0
Polar Surface Area 195.6
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 25496-92-8
NORMAN SUSDAT
FDA SRS 59D2U9PL7D
ChemSpider 4942545.0
CONTENTS