Spectrum VF-NPL-QTOF000947 for (2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

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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
C25H26O10
CKZNKYSWWCSICZ-GTJIABFSSA-N
486.152597032
O=C1C=2C=CC3(O)CC(O)(C)C(O)C(=O)C3(OC4OC(C)C(O)CC4)C2C(=O)C=5C=CC=C(O)C15
InChI=1S/C25H26O10/c1-11-14(26)6-7-16(34-11)35-25-18-13(19(28)17-12(20(18)29)4-3-5-15(17)27)8-9-24(25,33)10-23(2,32)21(30)22(25)31/h3-5,8-9,11,14,16,21,26-27,30,32-33H,6-7,10H2,1-2H3/t11?,14?,16?,21-,23-,24-,25+/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
MX_UC_46
2.5315 minutes
3.087208670780784
0.7342293361810488
509.1411
[M+Na]+
2.4885675111356265 ppm
-0.001267032000043855 Da