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- ChemComp-MK0: 1-O-[(S)-hydroxy{[(4S,8S,16S,20S)-4,8,12,16,20-pentamethylheptaco... -

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Basic information

EntryDatabase: PDB chemical components / ID: MK0
NameName: 1-O-[(S)-hydroxy{[(4S,8S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-beta-D-mannopyranose

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Chemical information

Composition
Formula: C38H77O9P / Number of atoms: 125 / Formula weight: 708.986 / Formal charge: 0
Others

3ov6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MK0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OV6
History
Create componentSep 17, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / LipidMaps / PubChem / PubChem_TPharma / 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=P(O)(OC1OC(C(O)C(O)C1O)CO)OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC
CACTVS 3.370CCCCCCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.0CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)(O)OC1C(C(C(C(O1)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.0CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO[P@](=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38-/m0/s1

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InChIKey

InChI 1.03BWDAWKXFHWFXEQ-RIEBCBCMSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-O-[(S)-hydroxy{[(4S,8S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-beta-D-mannopyranose
OpenEye OEToolkits 1.7.0[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl] [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3ov6:
CD1c in complex with MPM (mannosyl-beta1-phosphomycoketide)

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