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The chemical component you are trying to view (9TL) has been obsoleted. You have been redirected to the component which superceded it.
PEE : Summary
Code
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PEE
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One-letter code
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X
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Molecule name
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1,2-dioleoyl-sn-glycero-3-phosphoethanolamine
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Systematic names
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Formula
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C41 H78 N O8 P
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Formal charge
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0
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Molecular weight
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744.034 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
NCCOP(O)(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
SMILES
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CACTVS |
3.385 |
CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC |
Canonical SMILES
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CACTVS |
3.385 |
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC |
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IUPAC InChI | InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1 |
IUPAC InChI key | MWRBNPKJOOWZPW-NYVOMTAGSA-N |
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wwPDB Information |
Atom count
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129 (51 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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Yes
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Standard parent
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PEE
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Defined at
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1999-07-08
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Last modified at
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2021-09-17
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Status
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Released
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Obsoleted
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Not Assigned
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