Spectrum NU000538 for 3b,6b,12a-Trihydroxy-5b-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(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20-,21+,23-,24-/m1/s1
GCAHOAMXTYBLNZ-AKWKSDJWSA-N
C24H40O5
408.28757437999997
O=C(O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CC(O)C12C

Mass Spectral Metadata

NameValue
NU000538
2016.01.15
Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
CC BY
Copyright (C) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
408.28757
JMS-T100LP, JEOL
LC-ESI-TOF
MS1
250 C
1500 V
ESI
100-1000
N2
-2000 V
80 C
-90 V
-10
negative
2.8442903887755864
0.6717569304615615