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3-Hydroxypimeloyl-CoA

CAT: 0013-GTR19253689-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19253689-01Size:10 mg
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Description
3-Hydroxypimeloyl-CoA (3-Hydroxypimeloyl-coenzyme A) is a derivative of coenzyme A.
CAS Number
148504-35-2
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 (CC (CCCC (O) =O) O) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C28H46N7O20P3S
Molecular Weight
925.69
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-Hydroxypimeloyl-CoA

3-hydroxypimeloyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypimelic acid. It has a role as a mouse metabolite. It is a 3-hydroxy fatty acyl-CoA and an omega-carboxyacyl-CoA. It is functionally related to a pimeloyl-CoA. It is a conjugate acid of a 3-hydroxypimeloyl-CoA(5-).

CAS Number148504-35-2
PubChem CID9543022
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]-5-hydroxy-7-oxoheptanoic acid
Molecular FormulaC28H46N7O20P3S
Molecular Weight925.7
XLogP-6.1
Topological Polar Surface Area446
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count25
Rotatable Bond Count26
Heavy Atom Count59
Formal Charge0
Complexity1600
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)CC(CCCC(=O)O)O)O
InChI
InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t15?,16-,21-,22-,23+,27-/m1/s1
InChIKey
VGEBXBQECGWCRH-JXUSAFQPSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxypimeloyl-CoA
CAS: 148504-35-2
CID: 9543022
Formula: C28H46N7O20P3S
MW: 925.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight925.7
XLogP3-6.1
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count25
Rotatable Bond Count26
Exact Mass925.17311905
Monoisotopic Mass925.17311905
Topological Polar Surface Area446 Ų
Heavy Atom Count59
Formal Charge0
Complexity1600
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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TXB-00696-013-Hydroxypimeloyl-CoA
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