Spectrum VF-NPL-QEHF002512 for methyl 2-[4-ethenyl-2,6-dihydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]prop-2-enoate

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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/C16H24O5/c1-6-16(4)7-11(18)12(10(3)15(20)21-5)14(19)13(16)9(2)8-17/h6,11-14,17-19H,1-3,7-8H2,4-5H3
C16H24O5
296.16237386800003
O=C(OC)C(=C)C1C(O)CC(C=C)(C)C(C(=C)CO)C1O
ZAUMFTVHLHASMN-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C1_698_p7_B06_POS_QEHF_08.raw
19
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.8141129119823427
0.6007291566873476
335.1255187988281
[M+K]+
403.29685920764877 ppm
-0.13515506917190123 Da