Spectrum NGA00926 for 3-Hydroxy-12-ursen-28-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
Terpenoids
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
WCGUUGGRBIKTOS-MUVOVJNASA-N
C30H48O3
456.36034539599996
O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1

Mass Spectral Metadata

NameValue
NGA00926
2018.04.04
Nogawa T, Okano A, CSRS, RIKEN
BY-CC
456.7153
Agilent 6410 Triple Quadrupole LC/MS system
LC-ESI-QQQ
MS2
positive
2.095545371169111
0.8739102974766643
[M+Na]+
479.350115396
0.0 ppm
0.0 Da