Spectrum CB000322 for Diphyllin

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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
Lignans
InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3
VMEJANRODATDOF-UHFFFAOYSA-N
C21H16O7
380.089602852
O=C1OCC=2C(O)=C3C=C(OC)C(OC)=CC3=C(C=4C=CC=5OCOC5C4)C12

Mass Spectral Metadata

NameValue
CB000322
2018.04.04
Nogawa T, Okano A, CSRS, RIKEN
BY-CC
Origin: Plant
380.3575
ABSciex API3200 LC/MS system
LC-ESI-QQQ
MS1
positive
3.491062884667548
0.8013073683696696
[M+H]+
381.097572852
0.0 ppm
0.0 Da