Spectrum VF-NPL-QEHF025827 for Lithocholic Acid

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
C24H40O3
376.29774513999996
O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
SMEROWZSTRWXGI-HVATVPOCSA-N

Mass Spectral Metadata

NameValue
65HCD
NP_UC_2169_p3_A03_9.raw
16
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.4796264360495393
0.4625053735942828
375.2904663085938
[M-H]-
0.007544572585603621 ppm
-2.8314061637502164E-6 Da