Dataset

Mycophenolic acid

This MassBank record with Accession MSBNK-AAFC-AC000677 contains the MS2 mass spectrum of Mycophenolic acid with the InChIkey HPNSFSBZBAHARI-RUDMXATFSA-N.

Chemical Info

InChI	InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
SMILES	CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)O)OC
InChI Key	HPNSFSBZBAHARI-RUDMXATFSA-N
Molecular Formula	C17H20O6
Exact Mass	320.126 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000677
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:24:57.707062
MetadataModified	2024-01-11T09:24:57.853601
MetadataPublished	2017-07-07

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CB8311003	ChemicalBook
570	Brenda
MTBLC168396	Metabolights
mycophenolic acid	DailyMed
216043	Brenda
HMDB0015159	Human Metabolome Database
6557	Brenda
CB4507365	ChemicalBook
PA164748728	PharmGKB
MYFORTIC	rxnorm
ZINC000000001758	ZINC
DTXSID4041070	EPA CompTox Dashboard
1860	DrugCentral
LSM-42933	LINCS
MCULE-1991681277	Mcule
HY-B0421	MedChemExpress
ERL-080	clinicaltrials
ERL 080	clinicaltrials
MYFORTIC	clinicaltrials
MYCOPHENOLIC ACID	clinicaltrials
MYCOPHENOLATE SODIUM	clinicaltrials
MYCOPHENOLIC ACID	rxnorm
MYCOPHENOLATE	rxnorm
MYCOPHENOLATE SODIUM	rxnorm
19264	BindingDB
MYCOPHENOLIC ACID	DailyMed
J2.768E	Nikkaji
J49.437B	Nikkaji
MYCPHA	CCDC
6832	Guide to Pharmacology
446541	PubChem
70011881	NMRShiftDB
PD001641	ProbesDrugs
HU9DX48N0T	FDA SRS
14850485	PubChem: Thomson Pharma
24280-93-1	ACToR
483-60-3	ACToR
Mycophenolic-acid(Mycophenolate)	Selleck
SCHEMBL4549	SureChEMBL
18595868	eMolecules
CHEMBL866	ChEMBL
168396	ChEBI
MOA	PDBe
DB01024	DrugBank
The data in this table is sourced from UniChem at EBI.