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Pimeloyl-CoA

CAT: 0931-T74197-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T74197-01Size:1 mg
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CAS Number
18907-20-5
Target
Endogenous Metabolite
Related Pathways
Metabolism
Purity
1
Bioactivity
Pimeloyl-CoA is a CoA derivative formed from pimelate, serving as a precursor in the biotin biosynthesis pathway of certain bacteria.
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(CCCCCC(O)=O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Molecular Formula
C28H46N7O19P3S
Molecular Weight
909.69
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Coenzyme A, S-(hydrogen heptanedioate)

Pimeloyl-CoA is an carboxyacyl-CoA that is the S-pimeloyl derivative of coenzyme A. It has a role as a metabolite. It is functionally related to a coenzyme A and a pimelic acid. It is a conjugate acid of a pimeloyl-CoA(5-).

CAS Number18907-20-5
PubChem CID3082140
IUPAC Name7-[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]-7-oxoheptanoic acid
Molecular FormulaC28H46N7O19P3S
Molecular Weight909.7
XLogP-5
Topological Polar Surface Area426
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count26
Heavy Atom Count58
Formal Charge0
Complexity1560
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)CCCCCC(=O)O)O
InChI
InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23+,27-/m1/s1
InChIKey
LYCRXMTYUZDUGA-UYRKPTJQSA-N
Chemical Structure
2D Structure
2D structure of Coenzyme A, S-(hydrogen heptanedioate)
CAS: 18907-20-5
CID: 3082140
Formula: C28H46N7O19P3S
MW: 909.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight909.7
XLogP3-5
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count26
Exact Mass909.17820443
Monoisotopic Mass909.17820443
Topological Polar Surface Area426 Ų
Heavy Atom Count58
Formal Charge0
Complexity1560
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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CatalogName
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OR1014671-01Pimeloyl Chloride
P19460Pimeloyl chloride 98%
HY-E70236CoA-S-S-CoA
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