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- ChemComp-6OU: [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyl... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 6OU
NameName: [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate
Commentphospholipid*YM

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Chemical information

Composition
Formula: C39H76NO8P / Number of atoms: 125 / Formula weight: 717.996 / Formal charge: 0
Others

5jxd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6OU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JXD
History
Create componentMay 24, 2016
Other modificationJun 2, 2016
Modify model coordinates codeNov 29, 2016
Initial releaseJun 28, 2017
External linksUniChem / ChemSpider / Brenda / ChEBI / HMDB / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / Rhea / SureChEMBL / SwissLipids / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC

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InChI

InChI 1.03InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1

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InChIKey

InChI 1.03FHQVHHIBKUMWTI-OTMQOFQLSA-N

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PDB entries

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