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- ChemComp-79M: (2R)-2,3-dihydroxypropyl (7Z)-hexadec-7-enoate -

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Basic information

EntryDatabase: PDB chemical components / ID: 79M
NameName: (2R)-2,3-dihydroxypropyl (7Z)-hexadec-7-enoate
Synonyms: [(2R)-2,3-bis(oxidanyl)propyl] (Z)-hexadec-7-enoate

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Chemical information

Composition
Formula: C19H36O4 / Number of atoms: 59 / Formula weight: 328.487 / Formal charge: 0
Others

4brr

Type: non-polymer / PDB classification: HETAIN / Three letter code: 79M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BRR
History
Create componentJun 5, 2013
Other modificationJun 12, 2013
Initial releaseJun 18, 2014
Modify descriptorSep 5, 2014
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / 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

ACDLabs 12.01O=C(OCC(O)CO)CCCCC\C=C/CCCCCCCC
CACTVS 3.385CCCCCCCCC=CCCCCCC(=O)OC[CH](O)CO
OpenEye OEToolkits 1.9.2CCCCCCCCC=CCCCCCC(=O)OCC(CO)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCC\C=C/CCCCCC(=O)OC[C@H](O)CO
OpenEye OEToolkits 1.9.2CCCCCCCC/C=C\CCCCCC(=O)OC[C@@H](CO)O

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InChI

InChI 1.03InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h9-10,18,20-21H,2-8,11-17H2,1H3/b10-9-/t18-/m1/s1

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InChIKey

InChI 1.03OWGMAJRKMYGYBQ-HJCTWCACSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2,3-dihydroxypropyl (7Z)-hexadec-7-enoate
OpenEye OEToolkits 1.9.2[(2R)-2,3-bis(oxidanyl)propyl] (Z)-hexadec-7-enoate

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PDB entries

Showing all 5 items

PDB-4brr:
Crystal structure of the integral membrane diacylglycerol kinase - delta 7.79

PDB-4uxz:
Structure of delta7-DgkA-syn in 7.9 MAG to 2.18 angstrom resolution

PDB-4uyo:
Structure of delta7-DgkA in 7.9 MAG by serial femtosecond crystatallography to 2.18 angstrom resolution

PDB-5oc9:
Crystal Structure of human TMEM16K / Anoctamin 10

PDB-7cqm:
PlsY grown in LCP soaked with selenourea for 22 min

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