Spectrum VF-NPL-QEHF014958 for Ursolic 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/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
C30H48O3
456.36034539599996
O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1
WCGUUGGRBIKTOS-GPOJBZKASA-N

Mass Spectral Metadata

NameValue
45HCD
NP_C5_12_p1_C06_POS_QEHF_577.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.807752678646953
0.7619358075106851
457.3676147460938
[M+H]+
1.5319184908606576 ppm
-7.006499061503746E-4 Da