Spectrum VF-NPL-LTQ001554 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
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+
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
LGFYNKGLEKBLDA-VMPITWQZSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_642_p15_B04_04_POS_iTree_09.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
563.1883132036994
M+NH4
37217.3147920389 ppm
20.960356739699478 Da