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Preferred Name

Sodium Dehydrocholate
Synonyms

sodium;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
ID

http://purl.obolibrary.org/obo/CHEBI_228795
charge

0
database_cross_reference

Chemspider:16736924

KEGG:D95255
formula

C24H33O5.Na
has_exact_synonym

sodium;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
has_obo_namespace

chebi_ontology
id

CHEBI:228795
in_subset

http://purl.obolibrary.org/obo/chebi#2_STAR
inchi

InChI=1S/C24H34O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,16-,17+,18+,22+,23+,24-;/m1./s1
inchikey

FKJIJBSJQSMPTI-CAOXKPNISA-M
label

Sodium Dehydrocholate
mass

424.513
monoisotopicmass

424.22257
notation

CHEBI:228795
prefLabel

Sodium Dehydrocholate
smiles

[Na+].O=C1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3=O)(CC(=O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC([O-])=O)C)[H])[H])C
treeView

http://purl.obolibrary.org/obo/CHEBI_3098
subClassOf

http://purl.obolibrary.org/obo/CHEBI_3098
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