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- ChemComp-MW9: (21R,24R,27S)-24,27,28-trihydroxy-18,24-dioxo-19,23,25-trioxa-24l... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: MW9
NameName: (21R,24R,27S)-24,27,28-trihydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaoctacosan-21-yl (9Z)-octadec-9-enoate
Synonyms: 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-(1'-rac-glycerol)

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Chemical information

Composition
Formula: C42H81O10P / Number of atoms: 134 / Formula weight: 777.06 / Formal charge: 0
Others

7sh4

Type: non-polymer / PDB classification: HETAIN / Three letter code: MW9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SH4
History
Create componentOct 8, 2021
Initial releaseOct 5, 2022
External linksUniChem / ChemSpider / ChEBI / HMDB / LipidMaps / Metabolights / Nikkaji / PubChem / 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(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCC/C=C\CCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCC

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InChI

InChI 1.03InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39-40,43-44H,3-17,19,21-38H2,1-2H3,(H,47,48)/b20-18-/t39-,40+/m0/s1

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InChIKey

InChI 1.03ZEFGRNLJASLRBZ-QIJYXWHJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(21R,24R,27S)-24,27,28-trihydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaoctacosan-21-yl (9Z)-octadec-9-enoate
OpenEye OEToolkits 2.0.7[(2~{R})-3-[[(2~{S})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] octadecanoate

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PDB entries

Showing all 6 items

PDB-7sh4:
CD1a-phosphatidylglycerol binary structure

PDB-8yjp:
Cryo-EM structure of human apo GPR156

PDB-8yk0:
Cryo-EM structure of human GPR156-Gi3 complex

PDB-8yy9:
Cryo-EM structure of a tri-heme cytochrome-associated RC-LH1 complex from a marine photoheterotrophic bacterium, purified with magnesium-free solutions.

PDB-8yz2:
Cryo-EM structure of a tri-heme cytochrome-associated RC-LH1 complex from a marine photoheterotrophic bacterium, purified with magnesium solutions

PDB-9km0:
Cryo-EM structure of a tri-heme cytochrome-associated RC-LH1 complex from a marine photoheterotrophic bacterium, purified with EDTA-2Na-containing solutions

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