Spectrum VF-NPL-LTQ001542 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
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
NFQFDMJGZPLWGI-ADWAJRLUSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_635_p04_F07_POS_iTree_04.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.8505821196937908
0.8422362187197647
383.0393282803622
M-H
62462.78001733028 ppm
23.92570130036222 Da