Spectrum CCMSLIB00000846858 for NCGC00380521-01!5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

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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/C34H42O19/c1-13-26(41)28(43)30(45)32(49-13)53-31-29(44)27(42)22(12-48-24(40)11-34(2,46)10-23(38)39)52-33(31)50-15-7-17(36)25-18(37)9-19(51-21(25)8-15)14-4-5-16(35)20(6-14)47-3/h4-8,13,19,22,26-33,35-36,41-46H,9-12H2,1-3H3,(H,38,39)/t13-,19?,22+,26-,27+,28+,29-,30+,31+,32-,33+,34?/m0/s1
C34H42O19
754.232029124
O=C(O)CC(O)(C)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C4=CC=C(O)C(OC)=C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O
VUXVICJLLYFORC-FQRWNCDPSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
754.232
1
negative
A2_GA2_01_3017.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.205692957829536
0.6596330662789438
753.225
[M-H]-
0.3277586380156002 ppm
2.4687600011930044E-4 Da