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- ChemComp-XJ7: (2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1r,2R,3S,4S,5R,6S)-2,3,4,5... -

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Basic information

EntryDatabase: PDB chemical components / ID: XJ7
NameName: (2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1r,2R,3S,4S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate

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Chemical information

Composition
Formula: C26H49O13P / Number of atoms: 89 / Formula weight: 600.633 / Formal charge: 0
Others

7l2h

Type: non-polymer / PDB classification: HETAIN / Three letter code: XJ7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L2H
History
Create componentDec 17, 2020
Initial releaseSep 22, 2021
External linksUniChem / ChemSpider / 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 12.01CCCC(=O)OCC(COP(OC1C(C(C(C(O)C1O)O)O)O)(O)=O)OC(CCCCCCCCCCCC)=O
CACTVS 3.385CCCCCCCCCCCCC(=O)O[CH](COC(=O)CCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC)CO[P](O)(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C26H49O13P/c1-3-5-6-7-8-9-10-11-12-13-15-20(28)38-18(16-36-19(27)14-4-2)17-37-40(34,35)39-26-24(32)22(30)21(29)23(31)25(26)33/h18,21-26,29-33H,3-17H2,1-2H3,(H,34,35)/t18-,21-,22+,23-,24-,25+,26+/m0/s1

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InChIKey

InChI 1.03PJDJYKJPFGJDMA-QYTLEKTISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1r,2R,3S,4S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate
OpenEye OEToolkits 2.0.7[(2~{S})-1-butanoyloxy-3-[oxidanyl-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] tridecanoate

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