LACTO-N-DIFUCOHEXAOSE I

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G3D6A7K67G
EPA CompTox DTXSID901044993

Structure

InChI Key PSJVAGXZRSPYJB-UUXGNFCPSA-N
Smiles C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C=O)[C@@H](O)[C@H](O)[C@@H]1O
InChI
InChI=1S/C38H65NO29/c1-9-18(46)24(52)28(56)35(59-9)64-16(8-44)32(67-38-33(27(55)22(50)14(6-42)63-38)68-36-29(57)25(53)19(47)10(2)60-36)31(15(7-43)65-37-30(58)26(54)21(49)13(5-41)62-37)66-34-17(39-11(3)45)23(51)20(48)12(4-40)61-34/h7,9-10,12-38,40-42,44,46-58H,4-6,8H2,1-3H3,(H,39,45)/t9-,10-,12+,13+,14+,15-,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36-,37+,38+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H65N1O29
Molecular Weight 999.36
AlogP -11.22
Hydrogen Bond Acceptor 29.0
Hydrogen Bond Donor 18.0
Number of Rotational Bond 19.0
Polar Surface Area 485.87
Heavy Atoms 68.0

Cross References

Resources Reference
CAS NUMBER 16789-38-1
NORMAN SUSDAT
FDA SRS G3D6A7K67G
CONTENTS