Spectrum VF-NPL-QTOF001559 for (3R,6aR,7S,12aS)-5,6,6a,7,8-pentahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione

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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
NFQFDMJGZPLWGI-ADWAJRLUSA-N
C19H20O7
360.12090298
O=C1C2=C(CC(C)C1)C(O)C(O)C3(O)C(O)C=4C(O)=CC=CC4C(=O)C23
InChI=1S/C19H20O7/c1-7-5-9-12(11(21)6-7)14-15(22)8-3-2-4-10(20)13(8)17(24)19(14,26)18(25)16(9)23/h2-4,7,14,16-18,20,23-26H,5-6H2,1H3/t7-,14-,16?,17+,18?,19-/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
40 V
MX_C1_635
0.9015 minutes
3.862158557973293
0.8918024395651066
359.1135
[M-H]-
0.35359294486158466 ppm
-1.2698000000455067E-4 Da