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Add PDPC lipid and ULV SAXS form-factor experiments (Marquardt et al.… #283
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304f5c9
Add PDPC lipid and ULV SAXS form-factor experiments (Marquardt et al.…
AvNeEsH71-iam bdb3314
Fix PDPC molecule metadata filename
AvNeEsH71-iam 660a695
Remove duplicate PDPC.yaml; keep metadata.yaml only
AvNeEsH71-iam b36d6e6
Add InChIKey to PDPC metadata for autocompletion
AvNeEsH71-iam bfaeafe
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AvNeEsH71-iam 5e229cb
Update metadata.yaml
AvNeEsH71-iam 94a473c
Update metadata.yaml
AvNeEsH71-iam d51b092
Fix XRAY experiment metadata to follow README schema
AvNeEsH71-iam 41e3005
Add PDPC and SDPC SAXS form factors, PDPC molecule metadata, and CHAR…
AvNeEsH71-iam b26248b
Revert SDPC molecule files to upstream version
AvNeEsH71-iam 71609f5
Fix PDPC molecule metadata (iupac, smiles, weight)
AvNeEsH71-iam b43ad90
Fix SAXS README metadata and PDPC molecule metadata
AvNeEsH71-iam b0ebbc6
Fix SAXS README metadata and PDPC molecule metadata
AvNeEsH71-iam bd1eaf0
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AvNeEsH71-iam cf734a3
Updated README.yaml files for PDPC ULV SAXS experiment
AvNeEsH71-iam 815962a
Updated README.yaml files for PDPC ULV SAXS experiment
AvNeEsH71-iam a6cedd5
Update README.yaml
AvNeEsH71-iam daf2205
Update README.yaml
AvNeEsH71-iam 690ac72
Change sample type to SUV and add outdated fields
comcon1 b3d8124
Change sample type to SUV and add outdated fields
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| M_G1_M: | ||
| ATOMNAME: C3 | ||
| FRAGMENT: glycerol backbone | ||
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| # sn-1 | ||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
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| NMRlipids: | ||
| id: PDPC | ||
| name: 1-palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine | ||
| charge: 0 | ||
| sameAs: | ||
| ChEBI: CHEBI:84928 | ||
| pubchem.compound: 10134146 | ||
| lipidmaps: LMGP01010535 | ||
| bioschema_properties: | ||
| iupacName: '[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] | ||
| 2-(trimethylazaniumyl)ethyl phosphate' | ||
| smiles: CCCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)COC(=O)CCCC/C=C\\C=C/C=C\\C=C/C=C\\C=C/CC | ||
| inChI: InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48(50)56-43-41-58-59(53,54)57-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38H,6-7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-44H2,1-5H3,(H,53,54) | ||
| inChIKey: XMUJYVYVJAGKIS-UHFFFAOYSA-N | ||
| molecularFormula: C48H84NO8P | ||
| molecularWeight: 806.1 | ||
| name: 1-palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine | ||
| image: https://pubchem.ncbi.nlm.nih.gov/image/imgsrv.fcgi?cid=10134146&t=l | ||
| alternateName: | ||
| - PC(16:0/22:6) | ||
| - PDPC |
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Metadata should be filled by template. We have a documentation piece about it:
https://nmrlipids.github.io/FAIRMD_lipids/stable/contrib/addingMolecule.html
please read it. And please check the template. You can also read metadata files of other lipids.
Note that you may not fill "image" and "alternative names" - they will be filled automatically.