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LMK : Summary
Code
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LMK
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One-letter code
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X
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Molecule name
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trimethyl-[(2~{R})-1-oxidanyl-1-oxidanylidene-4-[(2~{S})-2-[(1~{S})-1-oxidanyloctadecoxy]-3-[(1~{R})-1-oxidanyloctadecoxy]propoxy]butan-2-yl]azanium
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Systematic names
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Formula
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C46 H94 N O7
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Formal charge
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1
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Molecular weight
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773.241 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CCCCCCCCCCCCCCCCC[CH](O)OC[CH](COCC[CH](C(O)=O)[N+](C)(C)C)O[CH](O)CCCCCCCCCCCCCCCCC |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCCCCCCCCCCCCCCC(O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(CCCCCCCCCCCCCCCCC)O |
Canonical SMILES
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CACTVS |
3.385 |
CCCCCCCCCCCCCCCCC[C@H](O)OC[C@H](COCC[C@H](C(O)=O)[N+](C)(C)C)O[C@H](O)CCCCCCCCCCCCCCCCC |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCCCCCCCCCCCCCC[C@H](O)OC[C@H](COCC[C@H](C(=O)O)[N+](C)(C)C)O[C@@H](CCCCCCCCCCCCCCCCC)O |
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IUPAC InChI | InChI=1S/C46H93NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(48)53-41-42(40-52-39-38-43(46(50)51)47(3,4)5)54-45(49)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42-45,48-49H,6-41H2,1-5H3/p+1/t42-,43+,44+,45-/m0/s1 |
IUPAC InChI key | BUXLRCGOLVGJEI-LHQLQFMZSA-O |
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wwPDB Information |
Atom count
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148 (54 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2019-08-27
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Last modified at
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2020-06-19
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Status
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Released
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Obsoleted
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Not Assigned
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