Spectrum VF-NPL-QTOF008794 for methyl 2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybenzoate

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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
IPEXIFXOBNTVCE-HXPJHFNISA-N
C20H28O12
460.15807633599997
O=C(OC)C=1C=CC=CC1OC2OC(CO)C(O)C(O)C2OC3OC(C)C(O)C(O)C3O
InChI=1S/C20H28O12/c1-8-12(22)14(24)16(26)19(29-8)32-17-15(25)13(23)11(7-21)31-20(17)30-10-6-4-3-5-9(10)18(27)28-2/h3-6,8,11-17,19-26H,7H2,1-2H3/t8-,11+,12-,13+,14+,15-,16+,17+,19-,20+/m0/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
20 V
MX_C1_529
1.242 minutes
3.476538879811384
0.867544254274356
459.1496
[M-H]-
2.614259056207279 ppm
-0.0012003359999539498 Da