LACTO-N-FUCOPENTAOSE I

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q6AD5JR2NN
EPA CompTox DTXSID501044989

Structure

InChI Key PURDHDAKEQOEJF-ZQUXULAPSA-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](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C=O)[C@@H](O)[C@H](O)[C@@H]1O
InChI
InChI=1S/C32H55NO25/c1-8-16(40)21(45)24(48)30(51-8)55-14(7-38)28(58-32-26(50)23(47)19(43)12(5-36)54-32)27(13(6-37)56-31-25(49)22(46)18(42)11(4-35)53-31)57-29-15(33-9(2)39)20(44)17(41)10(3-34)52-29/h6,8,10-32,34-36,38,40-50H,3-5,7H2,1-2H3,(H,33,39)/t8-,10+,11+,12+,13-,14+,15+,16+,17+,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28+,29+,30-,31+,32+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H55N1O25
Molecular Weight 853.31
AlogP -10.07
Hydrogen Bond Acceptor 25.0
Hydrogen Bond Donor 16.0
Number of Rotational Bond 17.0
Polar Surface Area 426.95
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 7578-25-8
NORMAN SUSDAT
FDA SRS Q6AD5JR2NN
CONTENTS