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3-Carboxypropyl-CoA

CAT: 0804-HY-CE00847Size: 1 EachDry Ice: NoHazardous: No
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Description
3-Carboxypropyl-CoA (3-Carboxypropyl coenzyme A) is a coenzyme A derivative.
CAS Number
158839-27-1
Product Name Alternative
3-Carboxypropyl coenzyme A
UNSPSC
12352204
Target
Biochemical Assay Reagents
Related Pathways
Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Smiles
O[C@H]1[C@@H](O[C@@H]([C@H]1OP(O)(O)=O)COP(OP(OCC(C)(C)[C@@H](O)C(NCCC(NCCSCCCC(O)=O)=O)=O)(O)=O)(O)=O)N2C3=NC=NC(N)=C3N=C2
Molecular Formula
C25H42N7O18P3S
Molecular Weight
853.62
References & Citations
[1]3-Carboxypropyl-CoA
Shipping Conditions
Room temperature
Scientific Category
Enzyme
Clinical Information
No Development Reported

Chemical Information

3-carboxypropyl-coenzyme A
CAS Number158839-27-1
PubChem CID449583
IUPAC Name4-[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]ethylsulfanyl]butanoic acid
Molecular FormulaC25H42N7O18P3S
Molecular Weight853.6
XLogP-5.5
Topological Polar Surface Area409
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count23
Heavy Atom Count54
Formal Charge0
Complexity1430
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)NCCSCCCC(=O)O)O
InChI
InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(33)27-7-9-54-8-3-4-16(34)35)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,33)(H,28,38)(H,34,35)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
InChIKey
PDZSKLWSGCQECH-CITAKDKDSA-N
Chemical Structure
2D Structure
2D structure of 3-carboxypropyl-coenzyme A
CAS: 158839-27-1
CID: 449583
Formula: C25H42N7O18P3S
MW: 853.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight853.6
XLogP3-5.5
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count23
Exact Mass853.15198968
Monoisotopic Mass853.15198968
Topological Polar Surface Area409 Ų
Heavy Atom Count54
Formal Charge0
Complexity1430
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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