Dataset
Procyanidin B1
Chemical Info
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/t22-,26+,27+,28+,29+/m0/s1 |
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SMILES | C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](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-UKWJTHFESA-N |
Molecular Formula | C30H26O12 |
Exact Mass | 578.142 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-nc-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003943 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T12:35:37.727386 |
MetadataModified | 2024-01-11T12:35:37.883304 |
MetadataPublished | 2017-12-01 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
16334820 | PubChem: Thomson Pharma |
60021293 | NMRShiftDB |
0566J48E7X | FDA SRS |
SCHEMBL676745 | SureChEMBL |
PD057818 | ProbesDrugs |
75633 | ChEBI |
11250133 | PubChem |
J56.252A | Nikkaji |
CB3753343 | ChemicalBook |
HMDB0029754 | Human Metabolome Database |
MTBLC75633 | Metabolights |
LMPK12030001 | LipidMaps |
68760 | Brenda |
HY-N0795 | MedChemExpress |
ZINC000026490620 | ZINC |
487364 | eMolecules |
CHEMBL504937 | ChEMBL |
The data in this table is sourced from UniChem at EBI. |