Spectrum VF-NPL-QEHF020135 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
45HCD
MX_UC_1807_p23_G07_8.raw
15
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.411062728587175
0.7055551094546684
372.238037109375
[M+NH4]+
12.845464859419042 ppm
-0.004781570625027598 Da