Spectrum VF-NPL-QEHF020130 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
354.20423868
O=C(O)C=CC1C(O)(C)C(O)C(OC(=O)C)C2C(C)(C)CCCC12C
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
OZESVNMBZAEFCX-BQYQJAHWSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_UC_1807_p23_G07_4.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.312199183179299
0.7234013287181225
377.1934509277344
[M+Na]+
1.4786902165921427 ppm
-5.577522656494693E-4 Da