Spectrum VF-NPL-QEHF020426 for gardenoside

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3
C17H24O11
404.131861588
O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)CO
XJMPAUZQVRGFRE-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_1840_p23_H11_9.raw
13
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.389336296400044
0.6125244397316895
403.1245727539062
[M-H]-
0.03183654551583983 ppm
-1.283409380903322E-5 Da