Spectrum VF-NPL-LTQ001543 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
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
C19H20O7
360.12090298
O=C1C2=C(CC(C)C1)C(O)C(O)C3(O)C(O)C=4C(O)=CC=CC4C(=O)C23

Mass Spectral Metadata

NameValue
35
MX_C1_635_p04_F07_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.406159386586846
0.8736959504453219
359.0782165527344
M-H
98.6148021051477 ppm
-0.03541042726561727 Da