Spectrum CCMSLIB00000846383 for NCGC00180657-03!(3S,6R,6aS,7S)-6,6a,7,8-tetrahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione

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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/C19H20O6/c1-8-5-9-7-13(22)19(25)16(14(9)12(21)6-8)17(23)10-3-2-4-11(20)15(10)18(19)24/h2-4,8,13,16,18,20,22,24-25H,5-7H2,1H3/t8-,13+,16?,18-,19+/m0/s1
C19H20O6
344.12598835999995
O=C1C2=C(CC(O)C3(O)C(O)C=4C(O)=CC=CC4C(=O)C23)CC(C)C1
PKPHZFVECLENRP-QDWLCUAPSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
344.126
1
negative
E9_BE9_01_3275.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.16632308792993
0.9408221631075814
389.124
[M+FA-H]-