Spectrum NU000737 for 3,7,12-Trioxo-5a-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 acids
InChI=1S/C24H34O5/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/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14-,16-,17+,18+,22+,23+,24-/m1/s1
OHXPGWPVLFPUSM-NHJLYVEHSA-N
C24H34O5
402.24062418799997
O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C

Mass Spectral Metadata

NameValue
NU000737
2018.02.26
Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
CC BY
Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
402.24063
JMS-T100LP, JEOL
LC-ESI-TOF
MS1
ESI
80 C
-60 V
100-1000
negative
2.3723957615531672
0.8207926039520881