SORBITAN, TRIS[[R-(Z)]-12-HYDROXY-9-OCTADECENOATE]

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key LUQBJSPVLIXROZ-AUAAAKFCSA-N
Smiles CCCCCC[C@@H](O)CC=C/CCCCCCCC(=O)O[C@H](CO)C1OC[C@H](OC(=O)CCCCCCCC=C/C[C@H](O)CCCCCC)[C@H]1OC(=O)CCCCCCCC=C/C[C@H](O)CCCCCC
InChI
InChI=1S/C60H108O11/c1-4-7-10-31-40-51(62)43-34-25-19-13-16-22-28-37-46-56(65)69-54(49-61)59-60(71-58(67)48-39-30-24-18-15-21-27-36-45-53(64)42-33-12-9-6-3)55(50-68-59)70-57(66)47-38-29-23-17-14-20-26-35-44-52(63)41-32-11-8-5-2/h25-27,34-36,51-55,59-64H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-/t51-,52-,53-,54-,55+,59?,60-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C60H108O11
Molecular Weight 1004.79
AlogP 14.14
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 50.0
Polar Surface Area 169.05
Heavy Atoms 71.0

Cross References

Resources Reference
CAS NUMBER 61792-47-0
NORMAN SUSDAT
CONTENTS