Spectrum NU000195 for 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic 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; BILE ACID
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
BHQCQFFYRZLCQQ-OELDTZBJSA-N
C24H40O5
408.28757438
O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

Mass Spectral Metadata

NameValue
NU000195
2016.01.19 (Created 2013.01.28)
Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
CC BY-NC-SA
Copyright (C) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
[Analytical] Sample of 1 micorL methanol solution was flow injected.
408.28757
JMS-T100LP, JEOL Ltd.
LC-ESI-TOF
MS1
250 C
ESI
1500 V
-10 V
-2000 V
N2
-150 V
80 C
1 sec/scan (m/z=100-1000)
negative
4.089691284201554
0.8428824763549141
407.28
[M-H]-
0.7326163819992652 ppm
-2.983800000606607E-4 Da