Spectrum VF-NPL-LTQ000917 for isotaxiresinol

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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/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
346.141638424
OC1=CC=C(C=C1O)C2C3=CC(O)=C(OC)C=C3CC(CO)C2CO
GQLVRVYXAHDDLB-PJFSTRORSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_377_p18_D03_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.2565169072143516
0.7807178503170751
345.1526901245117
M-H
53.10026847850739 ppm
0.018327700511690637 Da