Spectrum CCMSLIB00000850652 for NCGC00179768-02_C19H20O7_2H-Benz[1,2]anthra[10,4a-b]oxirene-7,8(3H,12bH)-dione, 3a,4,5,6,7a,7b-hexahydro-2,3a,7b,12-tetrahydroxy-5-methyl-

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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
n/a
n/a
InChI=1S/C19H20O7/c1-8-5-11(21)14-17(24,6-8)7-12(22)19-16(26-19)13-9(3-2-4-10(13)20)15(23)18(14,19)25/h2-4,8,12,14,16,20,22,24-25H,5-7H2,1H3
C19H20O7
360.12090298
O=C1C=2C=CC=C(O)C2C3OC43C(O)CC5(O)CC(C)CC(=O)C5C14O
FXOBIDROVMXPBW-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
360.121
1
negative
E6_GE6_01_8229.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.974879661734255
0.7959183035285375
359.114
[M-H]-
1.0387230795335909 ppm
3.730199999836259E-4 Da