https://scidata.unf.edu/facet/00012750
generated at: 2022-12-12 21:52:55.048941
version: 2

SciData JSON-LD chemical twin file for (2S)-2-amino-3-methylbutanoate;tetrabutylphosphanium
type: scidataFramework
uid: chalklab_chemtwin_IOXDPECNXMWUKW-VWMHFEHESA-M
authors: 1
description: Metadata, identifiers, descriptors and molecular graph about a chemical substance
publisher: Chalk Research Laboratory, University of North Florida
version: 1.1
keywords: chemical twin
keywords: digital twin
keywords: chemical substance
permalink: https://scidata.unf.edu/tranche/chalklab/chemtwin/IOXDPECNXMWUKW-VWMHFEHESA-M.jsonld
toc: sdo:scientificData
toc: sdo:system
toc: sdo:compound
toc: dc:source
toc: dc:rights
ids: obo:IAO_0000578
ids: ss:CHEMINF_000123
ids: ss:CHEMINF_000022
ids: obo:NCIT_C1940
ids: obo:CHEBI_25555
ids: ss:SIO_011118
ids: obo:CHEBI_28659
ids: obo:CHEBI_25805
ids: obo:CHEBI_27594
ids: obo:CHEBI_49637
scidata: scidata
sources: Chalk Research Group - SciData JSON-LD
rights: 1

1
type: author
name: Stuart Chalk
orcid: 0000-0002-0703-7776

scidata
type: scientificData
discipline: w3i:Chemistry
system: system

1
type: substance
name: (2S)-2-amino-3-methylbutanoate;tetrabutylphosphanium
iupacname: (2S)-2-amino-3-methylbutanoate;tetrabutylphosphanium
formula: C21H46NO2P
molweight: 375.6
monoisotopicmass: 375.327
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C16H36P.C5H11NO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3(2)4(6)5(7)8/h5-16H2,1-4H3;3-4H,6H2,1-2H3,(H,7,8)/q+1;/p-1/t;4-/m.0/s1
inchikey: IOXDPECNXMWUKW-VWMHFEHESA-M
csmiles: CCCC[P+](CCCC)(CCCC)CCCC.CC(C)C(C(=O)[O-])N
ismiles: CCCC[P+](CCCC)(CCCC)CCCC.CC(C)[C@@H](C(=O)[O-])N
pubchem: 126640310

descriptor
type: CHEMINF_000123
heavy atom: 25
atom chiral: 1
bond chiral: 0
isotope atom: 0
h bond acceptor: 3
h bond donor: 1
rotatable bond: 13
covalent unit: 2
tautomers: -1

1
type: NCIT C1940
name: Phosphorus
element: obo:CHEBI_28659

2
type: NCIT C1940
name: Oxygen
element: obo:CHEBI_25805

3
type: NCIT C1940
name: Nitrogen
element: obo:CHEBI_25555

4
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

5
type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

1
type: CHEBI_33250
element: element/1/
xcoord: 4.0010
ycoord: 4.0010
zcoord: 0.0000
singlebonds: 4
charge: 1

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element: element/2/
xcoord: 2.7020
ycoord: 10.0021
zcoord: 0.0000
singlebonds: 1
charge: -1

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element: element/2/
xcoord: 4.4340
ycoord: 10.0021
zcoord: 0.0000
doublebonds: 1

4
type: CHEBI_33250
element: element/3/
xcoord: 2.7020
ycoord: 12.0021
zcoord: 0.0000
singlebonds: 2

5
type: CHEBI_33250
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ycoord: 4.5010
zcoord: 0.0000
singlebonds: 4

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singlebonds: 4

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zcoord: 0.0000
singlebonds: 4

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xcoord: 5.7331
ycoord: 4.0010
zcoord: 0.0000
singlebonds: 4

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singlebonds: 4

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zcoord: 0.0000
singlebonds: 4

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ycoord: 2.2690
zcoord: 0.0000
singlebonds: 4

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ycoord: 4.5010
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singlebonds: 4

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zcoord: 0.0000
singlebonds: 4

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type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 4

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singlebonds: 4

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singlebonds: 4

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singlebonds: 4

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type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 3

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type: CHEBI_33250
element: element/4/
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zcoord: 0.0000
singlebonds: 4

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element: element/4/
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zcoord: 0.0000
singlebonds: 4

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element: element/5/
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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
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type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
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xcoord: 3.0261
ycoord: 6.2006
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
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ycoord: 1.0044
zcoord: 0.0000
singlebonds: 1

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zcoord: 0.0000
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type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
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ycoord: 3.6910
zcoord: 0.0000
singlebonds: 1

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element: element/5/
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/5/
xcoord: 0.8469
ycoord: 4.5380
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
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singlebonds: 1

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type: CHEBI_33250
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type: CHEBI_33250
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type: CHEBI_33250
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type: CHEBI_33250
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type: CHEBI_33250
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1
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Chalk Research Group - SciData JSON-LD
type: source
url: https://scidata.unf.edu

1
type: rights
holder: Chalk Research Group - University of North Florida
license: https://creativecommons.org/licenses/by-nc/4.0/