Dataset

4,8'-Bi((+)-epicatechin)), (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-8-yl]chroman-3,5,7-triol, cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane), Procyanidin B2, (-)-Epicatechin-(4-beta-8)-(-)-epicatechin

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PT104580 contains the MS2 mass spectrum of 4,8'-Bi((+)-epicatechin)), (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-8-yl]chroman-3,5,7-triol, cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane), Procyanidin B2, (-)-Epicatechin-(4-beta-8)-(-)-epicatechin with the InChIkey XFZJEEAOWLFHDH-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI 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
SMILES C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
InChI Key XFZJEEAOWLFHDH-UHFFFAOYSA-N
Molecular Formula C30H26O12
Exact Mass 578.526 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PT104580
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:07:56.797916
MetadataModified 2025-02-09T19:30:02.155469
MetadataPublished 2008-07-25
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
J16.295G Nikkaji
173294 ChEBI
CHEMBL1253314 ChEMBL
HMDB0037968 Human Metabolome Database
SCHEMBL4750189 SureChEMBL
130556 PubChem
60028975 NMRShiftDB
PD044183 ProbesDrugs
20315-25-7 ACToR
14788880 PubChem: Thomson Pharma
71328-22-8 ACToR
15514-06-4 ACToR
35356-34-4 ACToR
The data in this table is sourced from UniChem at EBI.