Chemical Components in the PDB

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MX7 : Summary

Code

MX7

One-letter code

X

Molecule name

(2R)-3-(phosphonooxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-3-(phosphonooxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate
OpenEye OEToolkits 1.7.6 [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxy-propyl] (Z)-octadec-9-enoate

Formula

C39 H73 O8 P

Formal charge

0

Molecular weight

700.966 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC(COP(=O)(O)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical SMILES CACTVS 3.385 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC

IUPAC InChI

InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/b19-17-,20-18-/t37-/m1/s1

IUPAC InChI key

MHUWZNTUIIFHAS-DSSVUWSHSA-N
MX7

wwPDB Information

Atom count

121 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-30

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned