CHEBI:1418 - 3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate
ChEBI ID CHEBI:1418
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C32H58N2O7S
Net Charge 0
Average Mass 614.879
Monoisotopic Mass 614.39647
InChI InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
InChIKey UMCMPZBLKLEWAF-BCTGSCMUSA-N
SMILES C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
ChEBI Ontology
Outgoing 3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate (CHEBI:1418) has functional parent cholic acid (CHEBI:16359)
3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate (CHEBI:1418) is a ammonium betaine (CHEBI:35284)
3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate (CHEBI:1418) is conjugate base of 3-[(cholamidopropyl)dimethylammonio]-1-propanesulfonate (CHEBI:190983)
Incoming 3-[(cholamidopropyl)dimethylammonio]-1-propanesulfonate (CHEBI:190983) is conjugate acid of 3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate (CHEBI:1418)
Synonyms Sources
3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate KEGG COMPOUND
CHAPS KEGG COMPOUND
Manual Xrefs Databases
C11321 KEGG COMPOUND
CPS PDBeChem
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Registry Number Type Source
75621-03-3 CAS Registry Number KEGG COMPOUND
Last Modified
27 February 2024