Spectrum MoNA035033 for TAUROCHENODEOXYCHOLIC ACID

Rating: (*)★(*)★(*)★(*)★(*)☆

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
BHTRKEVKTKCXOH-BJLOMENOSA-N
C26H45NO6S
499.29675916
O=S(=O)(O)CCN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
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

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C26H45NO6S
negative
40 eV
Sonnenburg Lab MS2 Library C18 negative method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
0.2143730589209821
0.13319747053601222
498.2894832
[M-H]-
8.027457178310643E-5 ppm
3.999997488790541E-8 Da