Spectrum VF-NPL-QTOF006299 for [4a,7-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] (E)-3-(4-methoxyphenyl)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
LGFYNKGLEKBLDA-VMPITWQZSA-N
C25H32O12
524.1893764639999
O=C(OC1CC(O)(C)C2C(OC=CC12O)OC3OC(CO)C(O)C(O)C3O)C=CC4=CC=C(OC)C=C4
InChI=1S/C25H32O12/c1-24(31)11-16(36-17(27)8-5-13-3-6-14(33-2)7-4-13)25(32)9-10-34-23(21(24)25)37-22-20(30)19(29)18(28)15(12-26)35-22/h3-10,15-16,18-23,26,28-32H,11-12H2,1-2H3/b8-5+

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
10 V
MX_C1_642
3.4683 minutes
1.1642510081666824
0.4685290726176818
542.2231
[M+NH4]+
8.956578943032522 ppm
-0.004856463999885818 Da