tricarballylic acid (CHEBI:45969)

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CHEBI:45969 - tricarballylic acid

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ChEBI Name	tricarballylic acid

ChEBI ID	CHEBI:45969

Definition	A tricarboxylic acid that is glutaric acid in which one of the β-hydrogens is substituted by a carboxy group.

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

Supplier Information	ChemicalBook:CB7272648, eMolecules:532642, ZINC000000334493

Download	Molfile XML SDF

more structures >>

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Marvin 07041115113D

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Marvin 07041115113D

20 19 0 0 0 0 999 V2000

1.2390 0.0470 1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0

0.5390 0.8750 2.2520 O 0 0 0 0 0 0 0 0 0 0 0 0

2.3390 -0.4040 2.3430 O 0 0 0 0 0 0 0 0 0 0 0 0

0.8790 -0.4770 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.4070 0.1950 -0.1280 C 0 0 1 0 0 0 0 0 0 0 0 0

-0.7730 -0.3370 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0

0.2810 0.0780 -2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0

1.1730 0.8190 -2.1670 O 0 0 0 0 0 0 0 0 0 0 0 0

0.2310 -0.3750 -3.7700 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.5240 -0.1070 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.5160 -1.1390 1.4650 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.5270 0.7690 0.9980 O 0 0 0 0 0 0 0 0 0 0 0 0

2.5700 -0.0670 3.2190 H 0 0 0 0 0 0 0 0 0 0 0 0

1.6870 -0.2580 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0

0.7270 -1.5550 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.2550 1.2730 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.8320 -1.4250 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.7370 0.0690 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0

0.9080 -0.1080 -4.4070 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.2440 0.5750 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 2 0 0 0 0

1 3 1 0 0 0 0

1 4 1 0 0 0 0

3 13 1 0 0 0 0

4 5 1 0 0 0 0

4 14 1 0 0 0 0

4 15 1 0 0 0 0

5 6 1 0 0 0 0

5 10 1 0 0 0 0

5 16 1 0 0 0 0

6 7 1 0 0 0 0

6 17 1 0 0 0 0

6 18 1 0 0 0 0

7 8 2 0 0 0 0

7 9 1 0 0 0 0

9 19 1 0 0 0 0

10 11 2 0 0 0 0

10 12 1 0 0 0 0

12 20 1 0 0 0 0

M END): 25 ms

reading 20 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

20 atoms created

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Formula

C6H8O6

Net Charge

Average Mass

176.12410

Monoisotopic Mass

176.03209

InChI

InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

InChIKey

KQTIIICEAUMSDG-UHFFFAOYSA-N

SMILES

OC(=O)CC(CC(O)=O)C(O)=O

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	tricarballylic acid (CHEBI:45969) is a tricarboxylic acid (CHEBI:27093) tricarballylic acid (CHEBI:45969) is conjugate acid of tricarballylate (CHEBI:62517)

Incoming	fumonisin (CHEBI:38224) has functional parent tricarballylic acid (CHEBI:45969) tricarballylate (CHEBI:62517) is conjugate base of tricarballylic acid (CHEBI:45969)

IUPAC Name

propane-1,2,3-tricarboxylic acid

Synonyms	Sources
1,2,3-propanetricarboxylic acid	ChemIDplus
3-carboxyglutaric acid	ChEBI
3-carboxypentanedioic acid	ChEBI
β-carboxyglutaric acid	ChemIDplus
carballylic acid	ChEBI
carboxymethylsuccinic acid	ChEBI
TRICARBALLYLIC ACID	PDBeChem

Manual Xrefs	Databases
LSM-37013	LINCS
TRC	PDBeChem
View more database links

Registry Numbers	Types	Sources
1783567	Reaxys Registry Number	Reaxys
99-14-9	CAS Registry Number	NIST Chemistry WebBook
99-14-9	CAS Registry Number	ChemIDplus

Citation

Heinl S, Hartinger D, Thamhesl M, Vekiru E, Krska R, Schatzmayr G, Moll WD, Grabherr R (2010)
Degradation of fumonisin B1 by the consecutive action of two bacterial enzymes.
Journal of biotechnology 145, 120-129 [PubMed:19922747]
[show Abstract]

Last Modified

28 November 2016

CHEBI:45969 - tricarballylic acid

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