Spectrum VF-NPL-LTQ004904 for 5-hydroxy-6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

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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/C17H20O11/c1-24-14-9(20)6-3-4-8(19)27-13(6)15(25-2)16(14)28-17-12(23)11(22)10(21)7(5-18)26-17/h3-4,7,10-12,17-18,20-23H,5H2,1-2H3/t7-,10-,11+,12-,17+/m1/s1
C17H20O11
400.10056146
O=C1OC=2C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C2C=C1
KDWWYRPEBULRGU-KIZWGXMFSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_1705_p22_A05_POS_iTree_06.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.9888182646716813
0.9000611725092426
439.0255077273347
M-H
90956.49697906701 ppm
39.93222226733468 Da