[(3,7,12-Trihydroxy-24-oxocholan-24-yl)amino]acetic acid

SpectraBase Compound ID	ClxOIuL7hYs
InChI	InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
InChIKey	RFDAIACWWDREDC-MZMBZMQMSA-N Google Search
Mol Weight	465.6 g/mol
Molecular Formula	C26H43NO6
Exact Mass	465.309038 g/mol

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SpectraBase Spectrum ID	1ajes02YJk
Name	[(3,7,12-Trihydroxy-24-oxocholan-24-yl)amino]acetic acid
Alternate Name(s)	2-[[(4R)-1-oxo-4-[(3R,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]pentyl]amino]acetic acid 2-[[(4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid 2-[[(4R)-4-[(3R,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]acetic acid Glycine, N-[(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxy-24-oxocholan-24-yl]- Glycocholic acid
CAS Registry Number	475-31-0
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C26H43NO6
InChI	InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
InChIKey	RFDAIACWWDREDC-MZMBZMQMSA-N
Molecular Weight	465.631 g/mol
SMILES	O[C@]1(C[C@@]2([C@@]3(C(C[C@]([C@]2([C@]2([C@]1([C@@]([C@@](CCC(NCC(=O)O)=O)(C)[H])(CC2)[H])C)[H])[H])(O)[H])C[C@@](CC3)(O)[H])C)[H])[H]
SPLASH	splash10-0uk9-1391000000-3e4bbd4e9b56b5af8b22
Source of Spectrum	BS-5-73-0
Wiley ID	1391743