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- ChemComp-MVC: MONOVACCENIN -

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Basic information

EntryDatabase: PDB chemical components / ID: MVC
NameName: monovaccenin / Synonyms: 11.7 MAG

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Chemical information

Composition
Formula: C21H40O4 / Number of atoms: 65 / Formula weight: 356.54 / Formal charge: 0
Others

3zq8

Type: non-polymer / PDB classification: HETAIN / Three letter code: MVC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZQ8
History
Create componentJun 8, 2011
Other modificationApr 16, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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

ACDLabs 12.01O=C(OCC(O)CO)CCCCCCCCC\C=C/CCCCCC
CACTVS 3.370CCCCCCC=CCCCCCCCCCC(=O)OC[CH](O)CO
OpenEye OEToolkits 1.7.2CCCCCCC=CCCCCCCCCCC(=O)OCC(CO)O

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SMILES CANONICAL

CACTVS 3.385CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](O)CO
OpenEye OEToolkits 1.7.2CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](CO)O

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InChI

InChI 1.03InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h7-8,20,22-23H,2-6,9-19H2,1H3/b8-7-/t20-/m1/s1

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InChIKey

InChI 1.03KJHYUSLWTPMFTN-WHXUGTBJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2,3-dihydroxypropyl (11Z)-octadec-11-enoate
OpenEye OEToolkits 1.7.2[(2R)-2,3-bis(oxidanyl)propyl] (Z)-octadec-11-enoate

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PDB entries

Showing all 4 items

PDB-3zq8:
STRUCTURE OF LINEAR GRAMICIDIN D OBTAINED USING TYPE I CRYSTALS GROWN IN A monovaccenin LIPID CUBIC PHASE

PDB-4wn5:
Crystal structure of the C-terminal Per-Arnt-Sim (PASb) of human HIF-3alpha9 bound to 18:1-1-monoacylglycerol

PDB-5uhs:
Structure of a SemiSWEET D57A mutant

PDB-9csi:
A. baumannii MsbA Bound to Cerastecin Compound 5

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