Spectrum VF-NPL-QTOF009852 for Totarol-19-Carboxylic Acid, Methyl Ester

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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
VEJJMTHWRMKGKN-SJRAPUSDSA-N
C21H30O3
330.21949481999997
O=C(OC)C1(C)CCCC2(C3=CC=C(O)C(=C3CCC12)C(C)C)C
InChI=1S/C21H30O3/c1-13(2)18-14-7-10-17-20(3,15(14)8-9-16(18)22)11-6-12-21(17,4)19(23)24-5/h8-9,13,17,22H,6-7,10-12H2,1-5H3/t17?,20-,21+/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
NP_C1_331
6.026 minutes
3.2867676116848643
0.8165168820527585
331.2257
[M+H]+
5.328149355404746 ppm
-0.001764819999948486 Da