Spectrum MT000095 for Taurochenodeoxycholic acid

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
Natural Product; Sterol Lipids; Steroid conjugates; Taurine conjugates
InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
BHTRKEVKTKCXOH-BJLOMENOSA-N
C26H45NO6S
499.29675915999997
O=S(=O)(O)CCN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C

Mass Spectral Metadata

NameValue
MT000095
2016.01.19 (Created 2009.08.07, modified 2012.10.30)
Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
CC BY-NC-ND
Copyright (C) 2003-2009 Metabolon, Inc.
499.29676
LTQ XL, Thermo Finnigan
LC-ESI-IT
MS2
40
ESI
MLIMS VERSION 5
negative
3.556224803144826
0.7365355684470862
498.3
[M-H]-
21.105438490942422 ppm
0.010516840000036609 Da