Spectrum VF-NPL-QEHF020131 for (E)-3-(4-acetyloxy-2,3-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic 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/C19H30O6/c1-11(20)25-14-15-17(2,3)9-6-10-18(15,4)12(7-8-13(21)22)19(5,24)16(14)23/h7-8,12,14-16,23-24H,6,9-10H2,1-5H3,(H,21,22)/b8-7+
C19H30O6
354.20423868
O=C(O)C=CC1C(O)(C)C(O)C(OC(=O)C)C2C(C)(C)CCCC12C
OZESVNMBZAEFCX-BQYQJAHWSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_UC_1807_p23_G07_6.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.640919615435686
0.7342334664691159
393.1673889160156
[M+K]+
343.74611881465614 ppm
-0.13514976398437284 Da