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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3-[(cholamidopropyl)dimethylammonio]-1-propanesulfonate
ChEBI ID CHEBI:190983
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H59N2O7S
Net Charge +1
Average Mass 615.890
Monoisotopic Mass 615.40375
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)/p+1/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
InChIKey UMCMPZBLKLEWAF-BCTGSCMUSA-O
SMILES S(O)(=O)(=O)CCC[N+](CCCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C)(C)C
Metabolite of Species Details
Rattus norvegicus (NCBI:txid10116) Found in INS-1 cell (BTO:0002135). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Xref Database
96844 ChemSpider
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Last Modified
27 February 2024