Chemical Components in the PDB

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JM9 : Summary

Code

JM9

One-letter code

X

Molecule name

1,3-bis(13-methyltetradecanoyloxy)propan-2-yl pentadecanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1,3-bis(13-methyltetradecanoyloxy)propan-2-yl pentadecanoate

Formula

C48 H92 O6

Formal charge

0

Molecular weight

765.24 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C

IUPAC InChI

InChI=1S/C48H92O6/c1-6-7-8-9-10-11-12-13-18-25-30-35-40-48(51)54-45(41-52-46(49)38-33-28-23-19-14-16-21-26-31-36-43(2)3)42-53-47(50)39-34-29-24-20-15-17-22-27-32-37-44(4)5/h43-45H,6-42H2,1-5H3

IUPAC InChI key

FXZBBNDITVPQLC-UHFFFAOYSA-N
JM9

wwPDB Information

Atom count

146 (54 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-08

Last modified at

2024-03-01

Status

Released

Obsoleted

Not Assigned