(R)-2-benzylsuccinic acid (CHEBI:41241)

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CHEBI:41241 - (R)-2-benzylsuccinic acid

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ChEBI Name	(R)-2-benzylsuccinic acid

ChEBI ID	CHEBI:41241

ChEBI ASCII Name	(R)-2-benzylsuccinic acid

Definition	The (R)-enantiomer of 2-benzylsuccinic acid.

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

Secondary ChEBI IDs	CHEBI:41240, CHEBI:10969

Supplier Information	ChemicalBook:CB01120868, eMolecules:36366006, ZINC000000291743

Download	Molfile XML SDF

more structures >>

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Marvin 05110712143D

27 27 0 0 0 0 999 V2000

3.5958 -0.9904 1.0384 O 0 0 0 0 0 0 0 0 0 0 0 0

3.2383 -1.7812 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0

2.1892 -1.4357 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0

1.0343 -0.5681 -0.1856 C 0 0 2 0 0 0 0 0 0 0 0 0

0.4006 -1.2111 0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.2064 -2.2687 0.8402 O 0 0 0 0 0 0 0 0 0 0 0 0

0.4519 -0.7124 2.0778 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.0559 0.7833 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.4088 0.3787 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.6997 2.0509 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.3722 1.2065 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.6567 2.8746 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.9943 2.4513 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0

3.7791 -2.8771 0.1419 O 0 0 0 0 0 0 0 0 0 0 0 0

-0.0131 -0.1187 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0

4.1803 -1.2146 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0

2.6641 -0.8946 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0

1.7647 -2.3456 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0

1.5238 0.3526 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.5874 -2.6532 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.7060 -0.5295 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0

0.2658 2.3851 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.3455 0.8989 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.3766 3.7759 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.6913 3.0498 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.4570 -1.0127 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0

0.4829 0.4060 -2.0743 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

4 5 1 0 0 0 0

6 5 1 0 0 0 0

7 5 2 0 0 0 0

14 2 2 0 0 0 0

4 15 1 0 0 0 0

8 15 1 0 0 0 0

9 8 4 0 0 0 0

10 8 4 0 0 0 0

11 9 4 0 0 0 0

12 10 4 0 0 0 0

13 11 4 0 0 0 0

13 12 4 0 0 0 0

1 16 1 0 0 0 0

3 17 1 0 0 0 0

3 18 1 0 0 0 0

4 19 1 0 0 0 0

6 20 1 0 0 0 0

9 21 1 0 0 0 0

10 22 1 0 0 0 0

11 23 1 0 0 0 0

12 24 1 0 0 0 0

13 25 1 0 0 0 0

15 26 1 0 0 0 0

15 27 1 0 0 0 0

M END): 16 ms

reading 27 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

27 atoms created

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

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Formula

C11H12O4

Net Charge

Average Mass

208.21058

Monoisotopic Mass

208.07356

InChI

InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1

InChIKey

GTOFKXZQQDSVFH-SECBINFHSA-N

SMILES

OC(=O)C[C@@H](Cc1ccccc1)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 )

Biological Role(s):	xenobiotic metabolite Any metabolite produced by metabolism of a xenobiotic compound. bacterial xenobiotic metabolite Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria. (via 2-benzylsuccinic acid )

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	(R)-2-benzylsuccinic acid (CHEBI:41241) has role xenobiotic metabolite (CHEBI:76206) (R)-2-benzylsuccinic acid (CHEBI:41241) is a 2-benzylsuccinic acid (CHEBI:16054)

IUPAC Name

(2R)-2-benzylbutanedioic acid

Synonyms	Sources
(2R)-2-benzylsuccinic acid	IUPAC
(R)-2-Benzylsuccinate	KEGG COMPOUND
L-BENZYLSUCCINIC ACID	PDBeChem

Manual Xrefs	Databases
BENZYLSUCCINATE	MetaCyc
BZS	PDBeChem
C09816	KEGG COMPOUND
DB07506	DrugBank
HMDB0012127	HMDB
View more database links

Registry Numbers	Types	Sources
3203120	Beilstein Registry Number	Beilstein
3203120	Reaxys Registry Number	Reaxys

Citation

Bolognesi MC, Matthews BW (1979)
Binding of the biproduct analog L-benzylsuccinic acid to thermolysin determined by X-ray crystallography.
The Journal of biological chemistry 254, 634-639 [PubMed:762086]

Last Modified

28 July 2014

CHEBI:41241 - (R)-2-benzylsuccinic acid

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