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12-Methyltridecanoyl-CoA

CAT: 0013-GTR19253617-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19253617-01Size:10 mg
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Description
12-Methyltridecanoyl-CoA (12-Methyltridecanoyl-coenzyme A) is a derivative of coenzyme A.
CAS Number
130106-69-3
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 (CCCCCCCCCCC (C) C) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C35H62N7O17P3S
Molecular Weight
977.89
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

isomyristoyl-CoA

Isomyristoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of isomyristic acid. It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is functionally related to an isomyristic acid. It is a conjugate acid of an isomyristoyl-CoA(4-).

CAS Number130106-69-3
PubChem CID86583433
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] 12-methyltridecanethioate
Molecular FormulaC35H62N7O17P3S
Molecular Weight977.9
XLogP0.3
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count31
Heavy Atom Count63
Formal Charge0
Complexity1600
SMILES
CC(C)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
InChI
InChI=1S/C35H62N7O17P3S/c1-23(2)13-11-9-7-5-6-8-10-12-14-26(44)63-18-17-37-25(43)15-16-38-33(47)30(46)35(3,4)20-56-62(53,54)59-61(51,52)55-19-24-29(58-60(48,49)50)28(45)34(57-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,45-46H,5-20H2,1-4H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1
InChIKey
AIBXWGHBFFDDCX-QSGBVPJFSA-N
Chemical Structure
2D Structure
2D structure of isomyristoyl-CoA
CAS: 130106-69-3
CID: 86583433
Formula: C35H62N7O17P3S
MW: 977.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight977.9
XLogP30.3
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count31
Exact Mass977.31357570
Monoisotopic Mass977.31357570
Topological Polar Surface Area389 Ų
Heavy Atom Count63
Formal Charge0
Complexity1600
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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