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MGI : Summary

Code

MGI

One-letter code

X

Molecule name

methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate
OpenEye OEToolkits 1.5.0 methyl 4-(2,3-dihydroxy-5-methyl-phenoxy)-2-hydroxy-6-methyl-benzoate

Formula

C16 H16 O6

Formal charge

0

Molecular weight

304.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC)c2c(cc(Oc1cc(cc(O)c1O)C)cc2O)C
SMILES CACTVS 3.341 COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O
SMILES OpenEye OEToolkits 1.5.0 Cc1cc(c(c(c1)Oc2cc(c(c(c2)O)C(=O)OC)C)O)O
Canonical SMILES CACTVS 3.341 COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(c(c(c1)Oc2cc(c(c(c2)O)C(=O)OC)C)O)O

IUPAC InChI

InChI=1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3

IUPAC InChI key

BLXSEOJIXHWXQJ-UHFFFAOYSA-N
MGI

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-30

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned