2-succinylbenzoic acid (CHEBI:44788)

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CHEBI:44788 - 2-succinylbenzoic acid

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ChEBI Name	2-succinylbenzoic acid

ChEBI ID	CHEBI:44788

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

Secondary ChEBI IDs	CHEBI:37026, CHEBI:44787

Supplier Information	ChemicalBook:CB41124723, ChemicalBook:CB8400042, ChemicalBook:CB1400043, eMolecules:901780

Download	Molfile XML SDF

more structures >>

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Marvin 12110714233D

26 26 0 0 0 0 999 V2000

-2.5972 -1.9111 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.8897 -3.1215 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.5388 -3.1637 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0

0.0875 -1.9984 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.9747 -0.7097 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.5942 -0.7546 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.4120 1.1182 1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0

0.1240 0.3493 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0

1.4995 0.6768 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0

1.6445 1.9379 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0

3.5692 1.6934 -1.6158 O 0 0 0 0 0 0 0 0 0 0 0 0

3.0400 2.1824 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0

3.7351 2.8234 0.1506 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.2862 1.5528 -0.2286 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.7513 0.4520 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.9416 0.4472 0.3346 O 0 0 0 0 0 0 0 0 0 0 0 0

-3.5823 -1.9350 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.3517 -3.9730 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.0130 -4.0389 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0

1.0627 -2.1034 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0

1.9791 -0.1343 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0

2.0693 0.7912 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0

1.0852 1.7957 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0

1.2096 2.8126 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0

4.5972 2.9243 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.7701 2.2867 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 4 0 0 0 0

2 3 4 0 0 0 0

4 3 4 0 0 0 0

5 1 4 0 0 0 0

5 15 1 0 0 0 0

6 5 4 0 0 0 0

4 6 4 0 0 0 0

6 8 1 0 0 0 0

8 7 2 0 0 0 0

8 9 1 0 0 0 0

9 10 1 0 0 0 0

10 12 1 0 0 0 0

12 11 2 0 0 0 0

12 13 1 0 0 0 0

15 14 1 0 0 0 0

15 16 2 0 0 0 0

1 17 1 0 0 0 0

2 18 1 0 0 0 0

3 19 1 0 0 0 0

4 20 1 0 0 0 0

9 21 1 0 0 0 0

9 22 1 0 0 0 0

10 23 1 0 0 0 0

10 24 1 0 0 0 0

13 25 1 0 0 0 0

14 26 1 0 0 0 0

M END): 20 ms

reading 26 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

26 atoms created

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

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Molfile expand

Formula

C11H10O5

Net Charge

Average Mass

222.19410

Monoisotopic Mass

222.05282

InChI

InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)

InChIKey

YIVWQNVQRXFZJB-UHFFFAOYSA-N

SMILES

OC(=O)CCC(=O)c1ccccc1C(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	2-succinylbenzoic acid (CHEBI:44788) has functional parent benzoic acid (CHEBI:30746) 2-succinylbenzoic acid (CHEBI:44788) is a dicarboxylic acid (CHEBI:35692) 2-succinylbenzoic acid (CHEBI:44788) is conjugate acid of 2-succinatobenzoate (CHEBI:18325)

Incoming	4-(2-carboxyphenyl)-4-oxobutanoyl-CoA (CHEBI:15509) has functional parent 2-succinylbenzoic acid (CHEBI:44788) 2-succinatobenzoate (CHEBI:18325) is conjugate base of 2-succinylbenzoic acid (CHEBI:44788)

IUPAC Name

2-(3-carboxypropanoyl)benzoic acid

Synonyms	Sources
2-(3-carboxypropionyl)benzoic acid	ChEBI
2-SUCCINYLBENZOATE	PDBeChem
4-(2'-carboxyphenyl)-4-oxobutyric acid	ChemIDplus
o-Succinylbenzoate	KEGG COMPOUND
o-succinylbenzoic acid	ChemIDplus
Succinylbenzoate	KEGG COMPOUND

Manual Xrefs	Databases
C00000743	KNApSAcK
C02730	KEGG COMPOUND
OSB	PDBeChem
View more database links

Registry Numbers	Types	Sources
2696599	Beilstein Registry Number	Beilstein
27415-09-4	CAS Registry Number	ChemIDplus

Last Modified

28 July 2014

CHEBI:44788 - 2-succinylbenzoic acid

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