Spectrum VF-NPL-QEHF012909 for 2-[(2S,3S,4S)-3-[(1S)-1-acetyloxyethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic 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/C19H28O13/c1-7(30-8(2)21)13-9(4-12(22)23)10(17(27)28-3)6-29-18(13)32-19-16(26)15(25)14(24)11(5-20)31-19/h6-7,9,11,13-16,18-20,24-26H,4-5H2,1-3H3,(H,22,23)/t7-,9+,11+,13+,14+,15-,16+,18-,19-/m0/s1
C19H28O13
464.15299095599994
O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C(OC(=O)C)C)C(=O)OC
OPKOYMHTMXJHRG-GUDQPSSMSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C3_265_p02_E10_NEG_QEHF_78.raw
15
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.92920629523899
0.5126607062224808
463.1457214355469
[M-H]-
0.013990298572966119 ppm
6.479546925675095E-6 Da