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3-Ketopalmitoyl-CoA

CAT: 0572-TRC-K198003-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-K198003-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
34619-89-1
Synonyms
3-Oxohexadecanoyl-CoA; 3-Oxopalmitoyl-CoA; S-(3-Ketohexadecanoyl)coenzyme A; beta-Ketopalmitoyl-coenzyme A;
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)n2cnc3c(N)ncnc23
Molecular Formula
C37H64N7O18P3S
Molecular Weight
1019.93
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3-Oxopalmitoyl-CoA

3-oxopalmitoyl-CoA is the S-(3-oxopalmitoyl) derivative of coenzyme A. It has a role as a mouse metabolite and an Escherichia coli metabolite. It is functionally related to a palmitoyl-CoA and a 3-oxopalmitic acid. It is a conjugate acid of a 3-oxopalmitoyl-CoA(4-).

CAS Number34619-89-1
PubChem CID169621
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] 3-oxohexadecanethioate
Molecular FormulaC37H64N7O18P3S
Molecular Weight1019.9
XLogP0.5
Topological Polar Surface Area406
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count34
Heavy Atom Count66
Formal Charge0
Complexity1700
SMILES
CCCCCCCCCCCCCC(=O)CC(=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/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32+,36-/m1/s1
InChIKey
NQMPLXPCRJOSHL-BBECNAHFSA-N
Chemical Structure
2D Structure
2D structure of 3-Oxopalmitoyl-CoA
CAS: 34619-89-1
CID: 169621
Formula: C37H64N7O18P3S
MW: 1019.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1019.9
XLogP30.5
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count23
Rotatable Bond Count34
Exact Mass1019.32414038
Monoisotopic Mass1019.32414038
Topological Polar Surface Area406 Ų
Heavy Atom Count66
Formal Charge0
Complexity1700
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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Alternative Products

CatalogName
JBA61989-013-Ketopalmitoyl-coa
469722-01β-Ketopalmitoyl-L-carnitine Perchlorate
TXB-00768-013-Ketopimelyl-CoA
TXB-00746-013-Hydroxytetradecanedioyl-CoA
TXB-00707-013-Aminobutanoyl-CoA
TXB-00696-013-Hydroxypimeloyl-CoA
TXB-00693-013-Hydroxydecanedioyl-CoA
TXB-00628-013-Hydroxyisovaleryl-CoA
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