Spectrum VF-NPL-QTOF000614 for (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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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
LSEDQFLRUJOXDX-SBOHWPTNSA-N
C25H34O10
494.215197288
OC1=CC=C(C=C1O)CCCCC(OC2OC(CO)C(O)C(O)C2O)CCC3=CC=C(O)C(O)=C3
InChI=1S/C25H34O10/c26-13-21-22(31)23(32)24(33)25(35-21)34-16(8-5-15-7-10-18(28)20(30)12-15)4-2-1-3-14-6-9-17(27)19(29)11-14/h6-7,9-12,16,21-33H,1-5,8,13H2/t16-,21-,22-,23+,24-,25-/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
MX_C2_445
2.9867 minutes
2.4358324421155175
0.6326594962316855
512.2482
[M+NH4]+
10.887862563578409 ppm
-0.005577288000040426 Da