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CHEBI:190983 - 3-[(cholamidopropyl)dimethylammonio]-1-propanesulfonate

ChEBI IDCHEBI:190983
ChEBI Name3-[(cholamidopropyl)dimethylammonio]-1-propanesulfonate
Stars
Last Modified27 February 2024
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H59N2O7S
Net Charge+1
Average Mass615.898
Monoisotopic Mass615.40375
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=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)/p+1/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
InChIKeyUMCMPZBLKLEWAF-BCTGSCMUSA-O
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) INS-1 cell (BTO:0002135) MetaboLights (MTBLS3963)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3-[(cholamidopropyl)dimethylammonio]-1-propanesulfonate (CHEBI:190983) is a bile acid (CHEBI:3098)
3-[(cholamidopropyl)dimethylammonio]-1-propanesulfonate (CHEBI:190983) is conjugate acid of 3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate (CHEBI:1418)
Incoming Relation(s)
3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate (CHEBI:1418) is conjugate base of 3-[(cholamidopropyl)dimethylammonio]-1-propanesulfonate (CHEBI:190983)
IUPAC Name 
dimethyl-(3-sulopropyl)-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium
Manual XrefsDatabases
96844ChemSpider