Spectrum VF-NPL-QTOF006278 for [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
FKMASXTUONWHBB-UHFFFAOYSA-N
C24H30O11
494.17881178
O=C(OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C(O)(CC3=CC=C(O)C=C3)C(O)C
InChI=1S/C24H30O11/c1-13(26)24(32,10-14-2-6-16(27)7-3-14)23(31)33-12-15-4-8-17(9-5-15)34-22-21(30)20(29)19(28)18(11-25)35-22/h2-9,13,18-22,25-30,32H,10-12H2,1H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
10 V
MX_UC_556
1.4982 minutes
1.454084676768365
0.4853853896107044
517.1664
[M+Na]+
4.218719545586874 ppm
-0.002181780000000799 Da