Spectrum VF-NPL-QEHF001405 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
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
C19H22O6
346.14163842399995
OC1=CC=C(C=C1O)C2C3=CC(O)=C(OC)C=C3CC(CO)C2CO
GQLVRVYXAHDDLB-PJFSTRORSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C1_377_p18_D03_NEG_QEHF_140.raw
14
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.6704965710723005
0.4854337805765113
345.1343688964844
[M-H]-
0.018753520363079274 ppm
6.472484415098734E-6 Da