https://scidata.unf.edu/facet/00012489
generated at: 2022-12-12 19:57:29.670913
version: 2

SciData JSON-LD chemical twin file for (3S,4S,5R)-1,3,4,6-tetrahydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
type: scidataFramework
uid: chalklab_chemtwin_DXALOGXSFLZLLN-WTZPKTTFSA-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/DXALOGXSFLZLLN-WTZPKTTFSA-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: (3S,4S,5R)-1,3,4,6-tetrahydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
iupacname: (3S,4S,5R)-1,3,4,6-tetrahydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
formula: C12H22O11
molweight: 342.3
monoisotopicmass: 342.116
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h5-15,17-21H,1-3H2/t5-,6-,7-,8-,9-,10+,11-,12+/m1/s1
inchikey: DXALOGXSFLZLLN-WTZPKTTFSA-N
casrn: 7158-70-5
pubchem: 165577
chemspider: 21403077
reaxys: 1625913
dsstox: DTXSID40992132

descriptor
type: CHEMINF_000123
heavy atom: 23
atom chiral: 8
bond chiral: 0
isotope atom: 0
h bond acceptor: 11
h bond donor: 8
rotatable bond: 8
covalent unit: 1
tautomers: -1
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000012
chemont: CHEMONTID:0003909
chemont: CHEMONTID:0001766
chemont: CHEMONTID:0003861
chemont: CHEMONTID:0000286
chemont: CHEMONTID:0001334
chemont: CHEMONTID:0001542
chemont: CHEMONTID:0001656
chemont: CHEMONTID:0001661
chemont: CHEMONTID:0002012
chemont: CHEMONTID:0002088
chemont: CHEMONTID:0002125
chemont: CHEMONTID:0002207
chemont: CHEMONTID:0002286
chemont: CHEMONTID:0002912
chemont: CHEMONTID:0002913
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004140
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: 4.2690
ycoord: -0.9050
zcoord: 0.0000
singlebonds: 2

2
type: CHEBI_33250
element: element/1/
xcoord: 6.0010
ycoord: -0.9050
zcoord: 0.0000

3
type: CHEBI_33250
element: element/1/
xcoord: 4.2690
ycoord: -3.9050
zcoord: 0.0000
singlebonds: 1

4
type: CHEBI_33250
element: element/1/
xcoord: 6.0010
ycoord: -2.9050
zcoord: 0.0000
singlebonds: 1

5
type: CHEBI_33250
element: element/1/
xcoord: 2.5369
ycoord: -2.9050
zcoord: 0.0000
singlebonds: 1

6
type: CHEBI_33250
element: element/1/
xcoord: 2.5369
ycoord: 0.0950
zcoord: 0.0000
singlebonds: 2

7
type: CHEBI_33250
element: element/1/
xcoord: 7.7331
ycoord: 0.0950
zcoord: 0.0000
singlebonds: 1

8
type: CHEBI_33250
element: element/1/
xcoord: 5.1350
ycoord: 1.5950
zcoord: 0.0000
singlebonds: 2

9
type: CHEBI_33250
element: element/1/
xcoord: 6.0010
ycoord: 2.0950
zcoord: 0.0000
singlebonds: 1

10
type: CHEBI_33250
element: element/1/
xcoord: 8.5991
ycoord: 1.5950
zcoord: 0.0000
doublebonds: 1

11
type: CHEBI_33250
element: element/1/
xcoord: 8.5991
ycoord: 3.5950
zcoord: 0.0000
singlebonds: 2

12
type: CHEBI_33250
element: element/2/
xcoord: 2.5369
ycoord: -0.9050
zcoord: 0.0000
singlebonds: 3

13
type: CHEBI_33250
element: element/2/
xcoord: 5.1350
ycoord: 0.5950
zcoord: 0.0000
singlebonds: 3

14
type: CHEBI_33250
element: element/2/
xcoord: 7.7331
ycoord: 2.0950
zcoord: 0.0000
singlebonds: 3

15
type: CHEBI_33250
element: element/2/
xcoord: 7.7331
ycoord: 3.0950
zcoord: 0.0000
singlebonds: 3

16
type: CHEBI_33250
element: element/3/
xcoord: 3.7320
ycoord: -3.2150
zcoord: 0.0000
singlebonds: 3

17
type: CHEBI_33250
element: element/3/
xcoord: 5.1350
ycoord: -3.0250
zcoord: 0.0000
singlebonds: 3

18
type: CHEBI_33250
element: element/3/
xcoord: 3.4030
ycoord: -3.0250
zcoord: 0.0000
singlebonds: 3

19
type: CHEBI_33250
element: element/3/
xcoord: 5.1350
ycoord: -0.7850
zcoord: 0.0000
singlebonds: 3

20
type: CHEBI_33250
element: element/3/
xcoord: 3.4030
ycoord: -0.7850
zcoord: 0.0000
singlebonds: 4

21
type: CHEBI_33250
element: element/3/
xcoord: 5.4641
ycoord: -0.2150
zcoord: 0.0000
singlebonds: 3

22
type: CHEBI_33250
element: element/3/
xcoord: 1.9264
ycoord: -0.7973
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

23
type: CHEBI_33250
element: element/3/
xcoord: 2.3249
ycoord: -1.4876
zcoord: 0.0000
singlebonds: 4

24
type: CHEBI_33250
element: element/3/
xcoord: 6.8671
ycoord: -0.0250
zcoord: 0.0000
singlebonds: 1

25
type: CHEBI_33250
element: element/3/
xcoord: 3.7320
ycoord: -4.2150
zcoord: 0.0000
singlebonds: 1

26
type: CHEBI_33250
element: element/3/
xcoord: 4.5244
ycoord: 0.7027
zcoord: 0.0000
singlebonds: 1

27
type: CHEBI_33250
element: element/3/
xcoord: 4.9230
ycoord: 0.0124
zcoord: 0.0000
singlebonds: 1

28
type: CHEBI_33250
element: element/3/
xcoord: 6.0010
ycoord: -3.5250
zcoord: 0.0000
singlebonds: 1

29
type: CHEBI_33250
element: element/3/
xcoord: 6.3301
ycoord: 1.2850
zcoord: 0.0000
singlebonds: 1

30
type: CHEBI_33250
element: element/3/
xcoord: 2.0000
ycoord: -2.5950
zcoord: 0.0000
singlebonds: 1

31
type: CHEBI_33250
element: element/3/
xcoord: 2.0000
ycoord: 0.4050
zcoord: 0.0000
singlebonds: 1

32
type: CHEBI_33250
element: element/3/
xcoord: 8.2700
ycoord: 0.4050
zcoord: 0.0000
singlebonds: 1

33
type: CHEBI_33250
element: element/3/
xcoord: 4.5981
ycoord: 1.9050
zcoord: 0.0000
singlebonds: 1

34
type: CHEBI_33250
element: element/3/
xcoord: 6.0010
ycoord: 2.7150
zcoord: 0.0000
singlebonds: 1

35
type: CHEBI_33250
element: element/3/
xcoord: 7.5210
ycoord: 3.6776
zcoord: 0.0000
singlebonds: 1

36
type: CHEBI_33250
element: element/3/
xcoord: 7.1225
ycoord: 2.9873
zcoord: 0.0000
singlebonds: 1

37
type: CHEBI_33250
element: element/3/
xcoord: 8.5991
ycoord: 4.2150
zcoord: 0.0000
singlebonds: 1

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

2
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/16/

3
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/33/

4
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/36/

5
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/38/

6
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/18/

7
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/39/

8
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/40/

9
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/20/

10
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/41/

11
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/42/

12
type: SIO_011118
order: 2
atoms: atom/10/
atoms: atom/22/

13
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/23/

14
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/45/

15
type: SIO_011118
order: 1
atoms: atom/12/
atoms: atom/13/

16
type: SIO_011118
order: 1
atoms: atom/12/
atoms: atom/14/

17
type: SIO_011118
order: 1
atoms: atom/12/
atoms: atom/24/

18
type: SIO_011118
order: 1
atoms: atom/13/
atoms: atom/15/

19
type: SIO_011118
order: 1
atoms: atom/13/
atoms: atom/25/

20
type: SIO_011118
order: 1
atoms: atom/14/
atoms: atom/16/

21
type: SIO_011118
order: 1
atoms: atom/14/
atoms: atom/26/

22
type: SIO_011118
order: 1
atoms: atom/15/
atoms: atom/27/

23
type: SIO_011118
order: 1
atoms: atom/16/
atoms: atom/28/

24
type: SIO_011118
order: 1
atoms: atom/17/
atoms: atom/19/

25
type: SIO_011118
order: 1
atoms: atom/17/
atoms: atom/20/

26
type: SIO_011118
order: 1
atoms: atom/17/
atoms: atom/29/

27
type: SIO_011118
order: 1
atoms: atom/18/
atoms: atom/30/

28
type: SIO_011118
order: 1
atoms: atom/18/
atoms: atom/31/

29
type: SIO_011118
order: 1
atoms: atom/19/
atoms: atom/21/

30
type: SIO_011118
order: 1
atoms: atom/19/
atoms: atom/32/

31
type: SIO_011118
order: 1
atoms: atom/20/
atoms: atom/34/

32
type: SIO_011118
order: 1
atoms: atom/20/
atoms: atom/35/

33
type: SIO_011118
order: 1
atoms: atom/21/
atoms: atom/22/

34
type: SIO_011118
order: 1
atoms: atom/21/
atoms: atom/37/

35
type: SIO_011118
order: 1
atoms: atom/22/
atoms: atom/23/

36
type: SIO_011118
order: 1
atoms: atom/23/
atoms: atom/43/

37
type: SIO_011118
order: 1
atoms: atom/23/
atoms: atom/44/

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/