Spectrum PM004103 for Procyanidin B3

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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
578.14
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1
XFZJEEAOWLFHDH-AVFWISQGSA-N
C30H26O12
578.142426272
OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2C=4C(O)=CC(O)=C5C4OC(C6=CC=C(O)C(O)=C6)C(O)C5)C1

Mass Spectral Metadata

NameValue
PM004103
Li HJ & Deinzer ML
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/HCOOH
QqQ
API III
APCI
positive
Humulus lupulus L
[M+H]+
MS2
1.0817126506546093
0.7802907383831303
579
[M+H]+
259.75176511220434 ppm
-0.1503962719999663 Da