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Substance Name: Lacto-N-difucohexaose I
RN: 16789-38-1
InChIKey: PSJVAGXZRSPYJB-UUXGNFCPSA-N

Note

  • In urine of pregnant & lactating women.

Molecular Formula

  • C38-H65-N-O29

Molecular Weight

  • 999.9095
 
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Names and Synonyms

Name of Substance

  • Lacto-N-difucohexaose I

Systematic Name

  • D-Glucose, O-6-deoxy-alpha-L-galactopyranosyl-(1-4)-O-(O-6-deoxy-alpha-L-galactopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-3))-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1-3)-O-beta-D-galactopyranosyl-(1-4)-

Registry Numbers

CAS Registry Number

  • 16789-38-1

System Generated Number

  • 0016789381

Structure Descriptors

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

InChIKey

PSJVAGXZRSPYJB-UUXGNFCPSA-N

Smiles

C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2O[C@H]([C@@H](CO)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)[C@@H]([C@H](C=O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)CO)O)O)O)O)O