CHEBI:187589 - N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfoxy)cholan-24-yl]-Glycine

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ChEBI Name N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfoxy)cholan-24-yl]-Glycine
ChEBI ID CHEBI:187589
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H43NO9S
Net Charge 0
Average Mass 545.690
Monoisotopic Mass 545.26585
InChI InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)36-37(33,34)35/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
InChIKey BJPPZTDOLXZUSK-FRVQLJSFSA-N
SMILES S(O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NCC(O)=O)C)[H])([C@@H](O)C[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H])(O)(=O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfoxy)cholan-24-yl]-Glycine (CHEBI:187589) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-sulooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
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20171646 ChemSpider
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