Spectrum VF-NPL-QEHF013891 for Deoxycholic 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/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
C24H40O4
392.29265976
O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
KXGVEGMKQFWNSR-LLQZFEROSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_C3_49_p1_E02_POS_QEHF_194.raw
15
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.586571757114961
0.7361504557400717
431.25579833984386
[M+K]+
313.41357189036944 ppm
-0.1351614201561233 Da