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Substance Name: N-Carboxymethyl)-N-(2-(bis(carboxymethyl)amino)ethyl)-3-(4-(N'-(2-((3,7,12-trihydroxycholan-24-oyl)amino)ethyl)(thioureido)phenyl)alanine
RN: 132910-41-9
InChIKey: AXZSESFQAWXJCB-KANJYBDXSA-N

Note

  • Cholic acid conjugate with EDTA.

Molecular Weight

  • 963.0241
 
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Names and Synonyms

Name of Substance

  • N-Carboxymethyl)-N-(2-(bis(carboxymethyl)amino)ethyl)-3-(4-(N'-(2-((3,7,12-trihydroxycholan-24-oyl)amino)ethyl)(thioureido)phenyl)alanine

Synonym

  • Cbatpaa

Registry Numbers

CAS Registry Number

  • 132910-41-9

System Generated Number

  • 0132910419

Structure Descriptors

InChI

1S/C44H67N5O12S.2ClH/c1-25(30-9-10-31-40-32(21-35(52)44(30,31)3)43(2)13-12-29(50)19-27(43)20-34(40)51)4-11-36(53)45-14-15-46-42(62)47-28-7-5-26(6-8-28)18-33(41(60)61)49(24-39(58)59)17-16-48(22-37(54)55)23-38(56)57;;/h5-8,25,27,29-35,40,50-52H,4,9-24H2,1-3H3,(H,45,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H2,46,47,62);2*1H/t25-,27+,29-,30-,31?,32?,33+,34-,35+,40?,43+,44-;;/m1../s1

InChIKey

AXZSESFQAWXJCB-KANJYBDXSA-N

Smiles

C[C@H](CCC(=O)NCCNC(=S)Nc1ccc(cc1)C[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)[C@H]2CCC3[C@@]2([C@H](CC4C3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C.Cl.Cl