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- ChemComp-U3D: [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] ... -

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Basic information

EntryDatabase: PDB chemical components / ID: U3D
NameName: [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Synonyms: [(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (~{Z})-icos-11-enoate

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Chemical information

Composition
Formula: C46H88NO8P / Number of atoms: 144 / Formula weight: 814.167 / Formal charge: 0
Others

6wiv

Type: non-polymer / PDB classification: HETAIN / Three letter code: U3D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WIV
History
Create componentApr 13, 2020
Modify formulaJun 18, 2020
Modify descriptorJun 18, 2020
Modify descriptorJun 22, 2020
Modify synonymsJun 22, 2020
Initial releaseJul 1, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / HMDB / LipidMaps / PubChem / SwissLipids / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C(C=[C@H]CCCCCCCC)CCCCCCCCC(=O)OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
CACTVS 3.385CCCCCCCCC=CCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC

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InChI

InChI 1.03InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h20-22,24,44H,6-19,23,25-43H2,1-5H3/b22-20-,24-21-/t44-/m1/s1

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InChIKey

InChI 1.03QLEJPADMSQQACL-WWUFLCHTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-3-{[(11Z)-icos-11-enoyl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
OpenEye OEToolkits 2.0.7[(2~{R})-3-[(~{Z})-icos-11-enoyl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate

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PDB-6wiv:
Structure of human GABA(B) receptor in an inactive state

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