Spectrum VF-NPL-QTOF002165 for 1,3,6-tri-O-galloylglucose

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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
RNKMOGIPOMVCHO-SJMVAQJGSA-N
C27H24O18
636.096263928
O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1O)C4=CC(O)=C(O)C(O)=C4
InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1

Mass Spectral Metadata

NameValue
40 V
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
MX_C2_215
1.4933 minutes
3.9034799719009428
0.9421561763454124
659.0845
[M+Na]+
2.3273616660048835 ppm
-0.0015339279999579958 Da