Chemical Components in the PDB

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M6O : Summary

Code

M6O

One-letter code

X

Molecule name

lauric acid functionalized hexamolybdoaluminate

Systematic names

Not Assigned

Formula

C16 H30 Al Mo6 N O25

Formal charge

0

Molecular weight

1239.023 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.CCCCCCCCCCCC(=O)N[C]12C[O]34[Mo]5O[Mo]36O[Mo]7O[Mo]89O[Mo]%10(O8)O[Mo]%11(O5)O[Al]4(O6)([O]79C1)[O]%10%11C2
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCC(=O)NC12CO34[Al]5678O9[Mo]33(O[Mo]44(O5[Mo]5(O4)(O6(C1)[Mo]1(O5)(O7[Mo]4(O1)(O8(C2)[Mo]9(O4)(O3)([O])[O])([O])[O])([O])[O])([O])[O])([O])[O])([O])[O]
Canonical SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.CCCCCCCCCCCC(=O)N[C@]12C[O]34[Mo]5O[Mo]36O[Mo]7O[Mo]89O[Mo]%10(O8)O[Mo]%11(O5)O[Al]4(O6)([O]79C1)[O]%10%11C2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCC(=O)NC12CO34[Al]5678O9[Mo]33(O[Mo]44(O5[Mo]5(O4)(O6(C1)[Mo]1(O5)(O7[Mo]4(O1)(O8(C2)[Mo]9(O4)(O3)([O])[O])([O])[O])([O])[O])([O])[O])([O])[O])([O])[O]

IUPAC InChI

InChI=1S/C16H30NO4.Al.6Mo.12H2O.9O/c1-2-3-4-5-6-7-8-9-10-11-15(21)17-16(12-18,13-19)14-20;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2-14H2,1H3,(H,17,21);;;;;;;;12*1H2;;;;;;;;;/q;;6*+2;;;;;;;;;;;;;;;;;;;;;/p-12

IUPAC InChI key

DDMPEGDABTWEPM-UHFFFAOYSA-B
M6O

wwPDB Information

Atom count

79 (49 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-23

Last modified at

2020-03-13

Status

Released

Obsoleted

Not Assigned