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Taurolithocholic acid
SpectraBase Compound ID 6h9ZSitC2zU
InChI InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
InChIKey QBYUNVOYXHFVKC-GBURMNQMSA-N
Mol Weight 483.7 g/mol
Molecular Formula C26H45NO5S
Exact Mass 483.301845 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8Z3wz86txaO
Name Taurolithocholic acid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C26H45NO5S
InChI InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
InChIKey QBYUNVOYXHFVKC-GBURMNQMSA-N
Molecular Weight 483.708 g/mol
SMILES O[C@@]1(CC[C@]2([C@](CC[C@]3([C@]4([C@@]([C@@]([C@@](CCC(=O)NCCS(=O)(=O)O)(C)[H])(CC4)[H])(CC[C@]23[H])C)[H])[H])(C1)[H])C)[H]
SPLASH splash10-0a4i-9068000000-d80ad1a1a8d19fe0288e
Source of Spectrum BS-5-95-0
Synonyms 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonic acid 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]ethanesulfonic acid
Wiley ID 1395826