Spectrum VF-NPL-QTOF008131 for isorhapontin

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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
KLPUXMNQDCUPNO-DXKBKAGUSA-N
C21H24O9
420.142032348
OC=1C=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=CC3=CC=C(O)C(OC)=C3)C1
InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
10 V
MX_C2_310
2.6307 minutes
1.9774136977345769
0.6397238884849937
455.1102
[M+Cl]-
1065.3075848442809 ppm
-0.48483234799999764 Da