Spectrum VF-NPL-QEHF016273 for [(2S,3R,4S,5R,6R)-5-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-(2-methoxy-2-oxoethyl)benzoate

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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
InChI=1S/C37H32O24/c1-56-24(45)9-14-15(8-22(44)29(50)25(14)46)36(55)60-32-31(59-34(53)12-4-18(40)27(48)19(41)5-12)30(51)23(10-57-33(52)11-2-16(38)26(47)17(39)3-11)58-37(32)61-35(54)13-6-20(42)28(49)21(43)7-13/h2-8,23,30-32,37-44,46-51H,9-10H2,1H3/t23-,30-,31+,32-,37+/m1/s1
C37H32O24
860.1283519039999
O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3CC(=O)OC)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1O)C5=CC(O)=C(O)C(O)=C5
YMFLMFCNFNRUFO-MGDWAEGFSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_UC_1033_p13_A11_POS_QEHF_204.raw
22
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.59141774153547
0.6872500544147288
899.0914916992188
[M+K]+
150.32975623620183 ppm
-0.13516020478118662 Da