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2-Benzoylsuccinyl-CoA

CAT: 0013-GTR19253777-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19253777-01Size:10 mg
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Description
2-Benzoylsuccinyl-CoA (2-Benzoylsuccinyl-coenzyme A) is a type of acyl-coenzyme A.
CAS Number
1383686-27-8
Smiles
O[C@H]1[C@H] (N2C=3C (N=C2) =C (N) N=CN3) O[C@H] (COP (OP (OCC ([C@H] (C (NCCC (NCCSC (C (C (=O) C4=CC=CC=C4) CC (O) =O) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C32H44N7O20P3S
Molecular Weight
971.71
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-Benzoylsuccinyl-CoA

(S)-2-benzoylsuccinyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-2-benzoylsuccinic acid. It is a conjugate acid of a (S)-2-benzoylsuccinyl-CoA(5-).

CAS Number1383686-27-8
PubChem CID11966202
IUPAC Name3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]-4-oxo-4-phenylbutanoic acid
Molecular FormulaC32H44N7O20P3S
Molecular Weight971.7
XLogP-4.6
Topological Polar Surface Area443
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count25
Rotatable Bond Count25
Heavy Atom Count63
Formal Charge0
Complexity1780
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(=O)C4=CC=CC=C4)O
InChI
InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,24-,25-,26+,30-/m1/s1
InChIKey
SGNPJINSCKFITG-IHEBCORQSA-N
Chemical Structure
2D Structure
2D structure of 2-Benzoylsuccinyl-CoA
CAS: 1383686-27-8
CID: 11966202
Formula: C32H44N7O20P3S
MW: 971.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight971.7
XLogP3-4.6
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count25
Rotatable Bond Count25
Exact Mass971.15746899
Monoisotopic Mass971.15746899
Topological Polar Surface Area443 Ų
Heavy Atom Count63
Formal Charge0
Complexity1780
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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HY-CE007652-Benzoylsuccinyl-CoA
TYD-02201-012,2-Dimethylpentanedioyl-CoA
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HY-CE008172-Hydroxymalonyl-CoA
HY-CE008162-Hydroxyglutaryl-CoA
HY-CE007722-Carboxypropyl-CoA
HY-CE007702-Carbamoylbenzoyl-CoA
HY-CE007072-Furylpropionyl-CoA
HY-CE006022-Hydroxybehenoyl-CoA

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