Spectrum VF-NPL-QTOF008143 for isotaxiresinol

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
GQLVRVYXAHDDLB-PJFSTRORSA-N
C19H22O6
346.14163842399995
OC1=CC=C(C=C1O)C2C3=CC(O)=C(OC)C=C3CC(CO)C2CO
InChI=1S/C19H22O6/c1-25-18-6-11-4-12(8-20)14(9-21)19(13(11)7-17(18)24)10-2-3-15(22)16(23)5-10/h2-3,5-7,12,14,19-24H,4,8-9H2,1H3/t12-,14-,19-/m0/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
20 V
MX_C1_377
1.525 minutes
2.1874851591383733
0.6431514886293825
345.1336
[M-H]-
2.2090691835237948 ppm
-7.62423999958628E-4 Da