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- ChemComp-6CM: N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)HEXANAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: 6CM
NameName: N-((E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl)hexanamide
Synonyms: C6-CERAMIDE; N-HEXANOYL-D-ERYTHRO-SPHINGOSINE; (2S,3R,4E)-2-HEXANOYLAMINOOCTADEC-4-ENE-1,3-DIOL; (2S,3R,4E)-2-HEXANOYLAMINO-1,3-OCTADEC-4-ENEDIOL

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Chemical information

Composition
Formula: C24H47NO3 / Number of atoms: 75 / Formula weight: 397.635 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6CM
History
Create componentNov 28, 2005
Modify descriptorJun 4, 2011
Modify synonymsMay 26, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / Metabolights / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 10.04O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCC
CACTVS 3.341CCCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(=O)CCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCC)O

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCC\C=C\[C@H]([C@H](CO)NC(=O)CCCCC)O

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InChI

InChI 1.03InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1

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InChIKey

InChI 1.03NPRJSFWNFTXXQC-QFWQFVLDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]hexanamide
OpenEye OEToolkits 1.5.0N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide

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PDB entries

Showing all 2 items

PDB-2e3n:
Crystal structure of CERT START domain in complex with C6-ceramide (P212121)

PDB-7yiu:
Cryo-EM structure of the C6-ceramide-bound SPT-ORMDL3 complex

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