Spectrum CCMSLIB00000847259 for NCGC00180205-02!5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]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/C27H30O13/c1-10-19(29)22(32)24(34)26(37-10)39-13-5-3-12(4-6-13)15-9-36-17-8-14(7-16(28)18(17)21(15)31)40-27-25(35)23(33)20(30)11(2)38-27/h3-11,19-20,22-30,32-35H,1-2H3/t10-,11-,19-,20-,22+,23+,24+,25+,26-,27-/m0/s1
C27H30O13
562.16864102
O=C1C(=COC2=CC(OC3OC(C)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(OC5OC(C)C(O)C(O)C5O)=CC4
GJBRADPPUCQNGC-PQURZFQKSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
562.169
1
positive
C7_GC7_01_2619.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.5076621129555905
0.5826264377169901
585.158
[M+Na]+
0.7024085802490472 ppm
-4.1102000000137195E-4 Da