Spectrum CCMSLIB00000848499 for NCGC00385370-01!8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-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/C27H30O15/c28-7-15-19(34)20(35)23(38)27(41-15)42-24-16(8-29)40-26(22(37)21(24)36)18-12(32)5-11(31)17-13(33)6-14(39-25(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-24,26-32,34-38H,7-8H2/t15-,16-,19-,20+,21-,22-,23-,24-,26+,27+/m1/s1
C27H30O15
594.15847026
O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C=5C=CC(O)=CC5
NDSUKTASTPEKBX-LXXMDOISSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
594.158
1
positive
E11_RE11_01_2867.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.5292005048537347
0.5946526405573596
595.165
[M+H]+
2.4199339678596834 ppm
-0.0014402599999812082 Da