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3-Hydroxybenzoyl coenzyme A

CAT: 0926-CCA30152-01Size: 25 mgDry Ice: NoHazardous: No
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CAS Number
52301-52-7
MDL Number
MFCD28963727
Smiles
C1CC2C1CC (C2) N
Molecular Formula
C28H40N7O18P3S
Molecular Weight
887.6 g/mol
Controlled
No

Chemical Information

3-Hydroxybenzoyl-CoA

3-hydroxybenzoyl-CoA is a hydroxybenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-hydroxybenzoic acid. It is functionally related to a benzoyl-CoA and a 3-hydroxybenzoic acid. It is a conjugate acid of a 3-hydroxybenzoyl-CoA(4-).

CAS Number52301-52-7
PubChem CID11966118
IUPAC NameS-[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]ethyl] 3-hydroxybenzenecarbothioate
Molecular FormulaC28H40N7O18P3S
Molecular Weight887.6
XLogP-4.3
Topological Polar Surface Area409
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count21
Heavy Atom Count57
Formal Charge0
Complexity1550
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)C4=CC(=CC=C4)O)O
InChI
InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
InChIKey
JTBCMZVWWNFUFR-TYHXJLICSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxybenzoyl-CoA
CAS: 52301-52-7
CID: 11966118
Formula: C28H40N7O18P3S
MW: 887.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight887.6
XLogP3-4.3
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count21
Exact Mass887.13633962
Monoisotopic Mass887.13633962
Topological Polar Surface Area409 Ų
Heavy Atom Count57
Formal Charge0
Complexity1550
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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