Mycophenolic acid

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Systematic / IUPAC Name: (4E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-4-hexenoic acid

ID: Reference1090

Other Names: (E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid;
4-Hexenoic acid, 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-, (E)-;
4-Methyl-5-methoxy-7-hydroxy-6-(5-carboxy-3-methylpent-2-en-1-yl)-phthalide (E)-;
6-(1,3-Dihydro-7-hydroxy-5-methoxy-4-methyl-1-oxoisobenzofuran-6-yl)-4-methyl-4-hexanoic acid;
6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid (E)- ; more

Formula: C17H20O6

Class: Therapeutics/Prescription Drugs

Spectral Data

Mycophenolic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments LTQ Orbitrap XL; Orbitrap Elite; Q Exactive HF Orbitrap
No. of Spectral Trees 4
No. of Spectra 4051
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6, MS7
Ionization Methods ESI; NSI
Analyzers IT; FT
Last Modification 3/25/2015 12:39:03 PM
View Mass Spec Data > >

Identificators

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+
InChI Key HPNSFSBZBAHARI-RUDMXATFSA-N
Canonical SMILES CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O
CAS 24280931
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Other Names (E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid;
4-Hexenoic acid, 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-, (E)-;
4-Methyl-5-methoxy-7-hydroxy-6-(5-carboxy-3-methylpent-2-en-1-yl)-phthalide (E)-;
6-(1,3-Dihydro-7-hydroxy-5-methoxy-4-methyl-1-oxoisobenzofuran-6-yl)-4-methyl-4-hexanoic acid;
6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid (E)-;
4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (E)-;
(E)-6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid;
6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methylhex-4-enoic acid;
(4E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxohydroisobenzofuran-5-yl)-4-methylhex-4-enoic acid;
Melbex;
Mycophenolate;
Myfortic;
MOA;
Mycophenoic acid

In Other Databases

Wikipedia Mycophenolic acid
ChemIDPlus 000483603; 023288622; 024280931; 037415626; 023047112
PubChem 446541
ChEMBL CHEMBL866
KEGG C20380; D05096
HMDb HMDB15159
ChEBI CHEBI:168396
DrugBank APRD01603
ChemSpider 393865