Spectrum VF-NPL-QEHF017624 for (2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-2-{[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2E)-3-phenylprop-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/C19H20O7/c1-8-5-11(21)14-17(24,6-8)7-12(22)19-16(26-19)13-9(3-2-4-10(13)20)15(23)18(14,19)25/h2-4,8,12,14,16,20,22,24-25H,5-7H2,1H3
C19H20O7
360.12090298
O=C1C=2C=CC=C(O)C2C3OC43C(O)CC5(O)CC(C)CC(=O)C5C14O
FXOBIDROVMXPBW-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_1343_p17_G09_4.raw
16
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.5733642923991744
0.6290943142690045
383.110107421875
[M+Na]+
1.4762286717252637 ppm
-5.655581250039177E-4 Da