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- ChemComp-CD4: (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(te... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CD4
NameName: (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate
Synonyms: tetramyristoyl-cardiolipin

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Chemical information

Composition
Formula: C65H126O17P2 / Number of atoms: 210 / Formula weight: 1241.633 / Formal charge: 0
Others

3g09
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CD4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G09
History
Create componentFeb 11, 2009
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEBI / HMDB / Metabolights / Nikkaji / PubChem / 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(OC(COP(=O)(OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)O)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO[P](O)(=O)OC[CH](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OC[C@H](O)CO[P@](O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC(CO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC

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InChI

InChI 1.03InChI=1S/C65H126O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-62(67)75-55-60(81-64(69)51-47-43-39-35-31-27-23-19-15-11-7-3)57-79-83(71,72)77-53-59(66)54-78-84(73,74)80-58-61(82-65(70)52-48-44-40-36-32-28-24-20-16-12-8-4)56-76-63(68)50-46-42-38-34-30-26-22-18-14-10-6-2/h59-61,66H,5-58H2,1-4H3,(H,71,72)(H,73,74)/t60-,61-/m1/s1

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InChIKey

InChI 1.03SDCJNZZAOLRVCP-GTOSQJSUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl tetradecanoate (non-preferred name)
OpenEye OEToolkits 1.5.0[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-tetradecanoyloxy-propyl] tetradecanoate

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