https://scidata.unf.edu/facet/00011136
generated at: 2022-12-12 16:07:51.691028
version: 2

SciData JSON-LD chemical twin file for 2,3-dihydroxypropyl nonanoate
type: scidataFramework
uid: chalklab_chemtwin_BYPJBHDBVGRMOF-UHFFFAOYSA-N
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/BYPJBHDBVGRMOF-UHFFFAOYSA-N.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_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: 2,3-dihydroxypropyl nonanoate
iupacname: 2,3-dihydroxypropyl nonanoate
formula: C12H24O4
molweight: 232.32
monoisotopicmass: 232.167
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C12H24O4/c1-2-3-4-5-6-7-8-12(15)16-10-11(14)9-13/h11,13-14H,2-10H2,1H3
inchikey: BYPJBHDBVGRMOF-UHFFFAOYSA-N
csmiles: O=C(OCC(O)CO)CCCCCCCC
ismiles: CCCCCCCCC(=O)OCC(CO)O
casrn: 3065-51-8
pubchem: 102931
dsstox: DTXSID90952908

descriptor
type: CHEMINF_000123
heavy atom: 16
atom chiral: 1
bond chiral: 0
isotope atom: 0
h bond acceptor: 4
h bond donor: 2
rotatable bond: 11
covalent unit: 1
tautomers: 1
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000012
chemont: CHEMONTID:0000175
chemont: CHEMONTID:0003808
chemont: CHEMONTID:0001133
chemont: CHEMONTID:0001597
chemont: CHEMONTID:0000286
chemont: CHEMONTID:0000324
chemont: CHEMONTID:0001137
chemont: CHEMONTID:0001238
chemont: CHEMONTID:0001661
chemont: CHEMONTID:0001831
chemont: CHEMONTID:0002467
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004150

1
type: NCIT C1940
name: Oxygen
element: obo:CHEBI_25805

2
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

3
type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

1
type: CHEBI_33250
element: element/1/
xcoord: 9.7942
ycoord: 0.0950
zcoord: 0.0000
singlebonds: 2

2
type: CHEBI_33250
element: element/1/
xcoord: 8.9282
ycoord: -1.4050
zcoord: 0.0000
doublebonds: 1

3
type: CHEBI_33250
element: element/1/
xcoord: 11.5263
ycoord: 1.0950
zcoord: 0.0000
singlebonds: 2

4
type: CHEBI_33250
element: element/1/
xcoord: 13.2583
ycoord: 0.0950
zcoord: 0.0000
singlebonds: 2

5
type: CHEBI_33250
element: element/2/
xcoord: 5.4641
ycoord: -0.4050
zcoord: 0.0000
singlebonds: 4

6
type: CHEBI_33250
element: element/2/
xcoord: 6.3301
ycoord: 0.0950
zcoord: 0.0000
singlebonds: 4

7
type: CHEBI_33250
element: element/2/
xcoord: 4.5981
ycoord: 0.0950
zcoord: 0.0000
singlebonds: 4

8
type: CHEBI_33250
element: element/2/
xcoord: 7.1962
ycoord: -0.4050
zcoord: 0.0000
singlebonds: 4

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type: CHEBI_33250
element: element/2/
xcoord: 3.7320
ycoord: -0.4050
zcoord: 0.0000
singlebonds: 4

10
type: CHEBI_33250
element: element/2/
xcoord: 8.0622
ycoord: 0.0950
zcoord: 0.0000
singlebonds: 4

11
type: CHEBI_33250
element: element/2/
xcoord: 2.8660
ycoord: 0.0950
zcoord: 0.0000
singlebonds: 4

12
type: CHEBI_33250
element: element/2/
xcoord: 2.0000
ycoord: -0.4050
zcoord: 0.0000
singlebonds: 4

13
type: CHEBI_33250
element: element/2/
xcoord: 8.9282
ycoord: -0.4050
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

14
type: CHEBI_33250
element: element/2/
xcoord: 10.6603
ycoord: -0.4050
zcoord: 0.0000
singlebonds: 4

15
type: CHEBI_33250
element: element/2/
xcoord: 12.3923
ycoord: -0.4050
zcoord: 0.0000
singlebonds: 4

16
type: CHEBI_33250
element: element/3/
xcoord: 5.0656
ycoord: -0.8799
zcoord: 0.0000
singlebonds: 4

17
type: CHEBI_33250
element: element/3/
xcoord: 5.8626
ycoord: -0.8799
zcoord: 0.0000
singlebonds: 1

18
type: CHEBI_33250
element: element/3/
xcoord: 6.7287
ycoord: 0.5699
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/3/
xcoord: 5.9316
ycoord: 0.5699
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/3/
xcoord: 4.9966
ycoord: 0.5699
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/3/
xcoord: 4.1996
ycoord: 0.5699
zcoord: 0.0000
singlebonds: 1

22
type: CHEBI_33250
element: element/3/
xcoord: 6.7976
ycoord: -0.8799
zcoord: 0.0000
singlebonds: 1

23
type: CHEBI_33250
element: element/3/
xcoord: 7.5947
ycoord: -0.8799
zcoord: 0.0000
singlebonds: 1

24
type: CHEBI_33250
element: element/3/
xcoord: 3.3335
ycoord: -0.8799
zcoord: 0.0000
singlebonds: 1

25
type: CHEBI_33250
element: element/3/
xcoord: 4.1306
ycoord: -0.8799
zcoord: 0.0000
singlebonds: 1

26
type: CHEBI_33250
element: element/3/
xcoord: 8.4607
ycoord: 0.5699
zcoord: 0.0000
singlebonds: 1

27
type: CHEBI_33250
element: element/3/
xcoord: 7.6636
ycoord: 0.5699
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/3/
xcoord: 3.2646
ycoord: 0.5699
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/3/
xcoord: 2.4675
ycoord: 0.5699
zcoord: 0.0000
singlebonds: 1

30
type: CHEBI_33250
element: element/3/
xcoord: 1.6900
ycoord: 0.1319
zcoord: 0.0000
singlebonds: 1

31
type: CHEBI_33250
element: element/3/
xcoord: 1.4631
ycoord: -0.7150
zcoord: 0.0000
singlebonds: 1

32
type: CHEBI_33250
element: element/3/
xcoord: 2.3100
ycoord: -0.9419
zcoord: 0.0000
singlebonds: 1

33
type: CHEBI_33250
element: element/3/
xcoord: 10.2617
ycoord: -0.8799
zcoord: 0.0000
singlebonds: 1

34
type: CHEBI_33250
element: element/3/
xcoord: 11.0588
ycoord: -0.8799
zcoord: 0.0000
singlebonds: 1

35
type: CHEBI_33250
element: element/3/
xcoord: 12.2624
ycoord: 0.5200
zcoord: 0.0000
singlebonds: 1

36
type: CHEBI_33250
element: element/3/
xcoord: 11.9938
ycoord: -0.8799
zcoord: 0.0000
singlebonds: 1

37
type: CHEBI_33250
element: element/3/
xcoord: 12.7908
ycoord: -0.8799
zcoord: 0.0000
singlebonds: 1

38
type: CHEBI_33250
element: element/3/
xcoord: 12.0632
ycoord: 1.4050
zcoord: 0.0000
singlebonds: 1

39
type: CHEBI_33250
element: element/3/
xcoord: 13.7953
ycoord: -0.2150
zcoord: 0.0000
singlebonds: 1

1
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/13/

2
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/14/

3
type: SIO_011118
order: 2
atoms: atom/2/
atoms: atom/13/

4
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/15/

5
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/39/

6
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/16/

7
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/40/

8
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/6/

9
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/7/

10
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/17/

11
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/18/

12
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/8/

13
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/19/

14
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/20/

15
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/9/

16
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/21/

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type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/22/

18
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/10/

19
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/23/

20
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/24/

21
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/11/

22
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/25/

23
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/26/

24
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/13/

25
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/27/

26
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/28/

27
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/12/

28
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/29/

29
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/30/

30
type: SIO_011118
order: 1
atoms: atom/12/
atoms: atom/31/

31
type: SIO_011118
order: 1
atoms: atom/12/
atoms: atom/32/

32
type: SIO_011118
order: 1
atoms: atom/12/
atoms: atom/33/

33
type: SIO_011118
order: 1
atoms: atom/14/
atoms: atom/15/

34
type: SIO_011118
order: 1
atoms: atom/14/
atoms: atom/34/

35
type: SIO_011118
order: 1
atoms: atom/14/
atoms: atom/35/

36
type: SIO_011118
order: 1
atoms: atom/15/
atoms: atom/16/

37
type: SIO_011118
order: 1
atoms: atom/15/
atoms: atom/36/

38
type: SIO_011118
order: 1
atoms: atom/16/
atoms: atom/37/

39
type: SIO_011118
order: 1
atoms: atom/16/
atoms: atom/38/

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/