Spectrum VF-NPL-QEHF022053 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
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
C25H26O10
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
CKZNKYSWWCSICZ-GTJIABFSSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_UC_46_p1_F07_POS_QEHF_184.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
5.412783024473508
0.8360942867823441
525.11572265625
[M+K]+
257.4182602384184 ppm
-0.13517437575001168 Da