Spectrum CCMSLIB00000847017 for NCGC00169589-02!(2S,3S)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

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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/C30H22O11/c31-14-5-1-12(2-6-14)28-24(25(37)21-17(34)9-16(33)10-20(21)40-28)22-18(35)11-19(36)23-26(38)27(39)29(41-30(22)23)13-3-7-15(32)8-4-13/h1-11,24,27-29,31-36,39H/t24-,27-,28+,29+/m1/s1
C30H22O11
558.1162115239999
O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1O)C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(O)C=C6
AFDANKUHSLVEBJ-MBOHLOIDSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
558.116
1
negative
C7_GC7_01_3213.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.954890516518803
0.740762680929712
557.109
[M-H]-
0.11573318712820325 ppm
6.447600014780619E-5 Da