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Nonadecanoyl coenzyme A

CAT: 0926-NN47201-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-NN47201-01Size:5 mg
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CAS Number
25045-61-8
MDL Number
MFCD02259059
Smiles
CCCCCCCCCCCCCCCCCCC (=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
Molecular Formula
C40H72N7O17P3S
Molecular Weight
1,048.02 g/mol
Controlled
No

Chemical Information

nonadecanoyl-CoA

Nonadecanoyl-CoA is a saturated fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is functionally related to a nonadecanoic acid. It is a conjugate acid of a nonadecanoyl-CoA(4-).

CAS Number25045-61-8
PubChem CID57376220
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] nonadecanethioate
Molecular FormulaC40H72N7O17P3S
Molecular Weight1048.0
XLogP3.3
Topological Polar Surface Area389
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count37
Heavy Atom Count68
Formal Charge0
Complexity1670
SMILES
CCCCCCCCCCCCCCCCCCC(=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/C40H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(49)68-24-23-42-30(48)21-22-43-38(52)35(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-29-34(63-65(53,54)55)33(50)39(62-29)47-28-46-32-36(41)44-27-45-37(32)47/h27-29,33-35,39,50-51H,4-26H2,1-3H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t29-,33-,34-,35+,39-/m1/s1
InChIKey
YUJZGRUJMWKAJF-ZOUGCNRJSA-N
Chemical Structure
2D Structure
2D structure of nonadecanoyl-CoA
CAS: 25045-61-8
CID: 57376220
Formula: C40H72N7O17P3S
MW: 1048.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1048.0
XLogP33.3
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count22
Rotatable Bond Count37
Exact Mass1047.39182602
Monoisotopic Mass1047.39182602
Topological Polar Surface Area389 Ų
Heavy Atom Count68
Formal Charge0
Complexity1670
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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