D-glucarate(2-) (CHEBI:30612)

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CHEBI:30612 - D-glucarate(2−)

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ChEBI Name	D-glucarate(2−)

ChEBI ID	CHEBI:30612

ChEBI ASCII Name	D-glucarate(2-)

Definition	Dicarboxylate anion of D-glucaric acid; major species at pH 7.3.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:42731, CHEBI:12953, CHEBI:20980

Supplier Information	No supplier information found for this compound.

Download	Molfile XML SDF

more structures >>

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Marvin 03230815193D

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Marvin 03230815193D

22 21 0 0 1 0 999 V2000

-1.3223 -1.7390 -1.4831 C 0 0 0 0 0 0 0 0 0 1 0 0

-1.8175 -0.6805 -0.6218 C 0 0 1 0 0 0 0 0 0 2 0 0

-0.7434 0.3947 -0.2966 C 0 0 2 0 0 0 0 0 0 3 0 0

0.5273 -0.1834 0.3918 C 0 0 1 0 0 0 0 0 0 4 0 0

1.6617 0.8523 0.6144 C 0 0 1 0 0 0 0 0 0 5 0 0

2.8235 0.2669 1.2535 C 0 0 0 0 0 0 0 0 0 6 0 0

3.1920 0.6262 2.3611 O 0 0 0 0 0 0 0 0 0 0 0 0

-0.9188 -1.5017 -2.6145 O 0 5 0 0 0 0 0 0 0 0 0 0

-2.1773 -1.0979 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.9465 -0.0676 -1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.3002 1.4155 0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0

-0.4547 0.8826 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0

0.9374 -0.9744 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0

0.1631 -0.8115 1.6233 O 0 0 0 0 0 0 0 0 0 0 0 0

1.2667 1.6692 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0

2.0514 1.4204 -0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.2428 -2.8948 -1.0953 O 0 0 0 0 0 0 0 0 0 0 0 0

3.4622 -0.6284 0.7138 O 0 5 0 0 0 0 0 0 0 0 0 0

-3.6028 -0.7870 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.0324 1.8158 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.2259 -0.1011 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0

2.6994 2.1237 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0

2 1 1 0 0 0 0

3 2 1 0 0 0 0

4 3 1 0 0 0 0

5 4 1 0 0 0 0

6 5 1 0 0 0 0

7 6 2 0 0 0 0

8 1 1 0 0 0 0

2 9 1 0 0 0 0

2 10 1 0 0 0 0

3 11 1 0 0 0 0

3 12 1 0 0 0 0

4 13 1 0 0 0 0

4 14 1 0 0 0 0

5 15 1 0 0 0 0

5 16 1 0 0 0 0

17 1 2 0 0 0 0

18 6 1 0 0 0 0

10 19 1 0 0 0 0

11 20 1 0 0 0 0

14 21 1 0 0 0 0

16 22 1 0 0 0 0

M CHG 2 8 -1 18 -1

M END): 21 ms

reading 22 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

22 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

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Molfile expand

Molfile

Formula

C6H8O8

Net Charge

-2

Average Mass

208.12292

Monoisotopic Mass

208.02301

InChI

InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1

InChIKey

DSLZVSRJTYRBFB-LLEIAEIESA-L

SMILES

O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O

Metabolite of Species	Details
Homo sapiens (NCBI:txid9606)	See: DOI

Roles Classification
Biological Role(s):	human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). (via glucarate(2-) ) plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. (via glucarate(2-) )

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	D-glucarate(2−) (CHEBI:30612) has role human metabolite (CHEBI:77746) D-glucarate(2−) (CHEBI:30612) is a glucarate(2−) (CHEBI:30613) D-glucarate(2−) (CHEBI:30612) is conjugate base of D-glucarate(1−) (CHEBI:33801)

Incoming	5-dehydro-4-deoxy-D-glucarate(2−) (CHEBI:42819) has functional parent D-glucarate(2−) (CHEBI:30612) D-glucarate(1−) (CHEBI:33801) is conjugate acid of D-glucarate(2−) (CHEBI:30612)

IUPAC Names

(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate

D-glucarate

Synonyms	Sources
D-GLUCARATE	PDBeChem
D-glucarate	UniProt

Manual Xrefs	Databases
C00818	KEGG COMPOUND
GKR	PDBeChem
View more database links

Registry Numbers	Types	Sources
3909239	Beilstein Registry Number	Beilstein
407929	Gmelin Registry Number	Gmelin

Last Modified

10 March 2014

CHEBI:30612 - D-glucarate(2−)

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