Dataset

Mycophenolic acid

This MassBank record with Accession MSBNK-AAFC-AC000680 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-AC000680
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:26:47.271191
MetadataModified	2024-01-11T09:26:47.431050
MetadataPublished	2017-07-07

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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