Dataset

Epicatechin-(4.beta.--8)epicatechin-(4.beta.--8)epicatechin, Proanthocyanidin C1, Procyanidin C1, Procyanidol C1

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS120702 contains the MS2 mass spectrum of Epicatechin-(4.beta.--8)epicatechin-(4.beta.--8)epicatechin, Proanthocyanidin C1, Procyanidin C1, Procyanidol C1 with the InChIkey MOJZMWJRUKIQGL-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2
SMILES	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
InChI Key	MOJZMWJRUKIQGL-UHFFFAOYSA-N
Molecular Formula	C45H38O18
Exact Mass	866.781 g/mol

Data and Resources

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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-PS120702
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T21:07:32.330146
MetadataModified	2024-01-11T21:07:32.491341
MetadataPublished	2009-02-09

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
99441075	PubChem: Thomson Pharma
HMDB0303661	Human Metabolome Database
J304.407F	Nikkaji
CB9695296	ChemicalBook
60115083	NMRShiftDB
57572754	PubChem: Thomson Pharma
PD085487	ProbesDrugs
181036	ChEBI
13751990	PubChem
SCHEMBL1700872	SureChEMBL
The data in this table is sourced from UniChem at EBI.