Spectrum VF-NPL-QEHF018956 for (E)-3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-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/C16H18O10/c17-5-11-13(20)14(21)15(22)16(26-11)25-8-4-10-9(23-6-24-10)3-7(8)1-2-12(18)19/h1-4,11,13-17,20-22H,5-6H2,(H,18,19)/b2-1+/t11-,13-,14+,15-,16-/m1/s1
C16H18O10
370.089996776
O=C(O)C=CC1=CC=2OCOC2C=C1OC3OC(CO)C(O)C(O)C3O
YJSHRIGISKAHBT-JFTDWGSPSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_1605_p21_E02_4.raw
18
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.4099062210720197
0.6003173593103346
393.0792236328125
[M+Na]+
1.3817651885096693 ppm
-5.431431875422277E-4 Da