CHEBI:90999 - sodium 3α,7α-dihydroxy-5β-cholane-24-sulfonate

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ChEBI Name sodium 3α,7α-dihydroxy-5β-cholane-24-sulfonate
ChEBI ID CHEBI:90999
ChEBI ASCII Name sodium 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate
Definition An organic sodium salt having 3α,7α-dihydroxy-5β-cholane-24-sulfonate as the counterion.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Nevila Nouspikel
Supplier Information
Download Molfile XML SDF
Formula C24H41NaO5S
Net Charge 0
Average Mass 464.636
Monoisotopic Mass 464.25724
InChI InChI=1S/C24H42O5S.Na/c1-15(5-4-12-30(27,28)29)18-6-7-19-22-20(9-11-24(18,19)3)23(2)10-8-17(25)13-16(23)14-21(22)26;/h15-22,25-26H,4-14H2,1-3H3,(H,27,28,29);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24-;/m1./s1
InChIKey XTWQOSYEUVHDIT-CQRHUGCQSA-M
SMILES C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCCS([O-])(=O)=O)C)[H])[H])C)[H])C.[Na+]
ChEBI Ontology
Outgoing sodium 3α,7α-dihydroxy-5β-cholane-24-sulfonate (CHEBI:90999) has part 3α,7α-dihydroxy-5β-cholane-24-sulfonate (CHEBI:131595)
sodium 3α,7α-dihydroxy-5β-cholane-24-sulfonate (CHEBI:90999) is a organic sodium salt (CHEBI:38700)
sodium 3α,7α-dihydroxy-5β-cholane-24-sulfonate (CHEBI:90999) is a organosulfonate salt (CHEBI:64382)
IUPAC Name
sodium 3α,7α-dihydroxy-5β-cholane-24-sulfonate
Synonyms Sources
CDC-SUL SUBMITTER
sodium (3α,5β,7α)-3,7-dihydroxycholane-24-sulfonate IUPAC
sodium 3α,7α-dihydroxy-5β-cholane-24-sulfonate UniProt
Registry Numbers Types Sources
130593-74-7 CAS Registry Number ChemIDplus
5375380 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
14698205 PubMed citation SUBMITTER
1939009 PubMed citation Europe PMC
2401863 PubMed citation SUBMITTER
8423031 PubMed citation Europe PMC
Last Modified
21 March 2016