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Undecanedioyl-CoA

CAT: 0013-GTR19268542-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19268542-01Size:50 mg
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Description
Undecanedioyl-CoA (Undecanedioyl-coenzyme A) is a derivative of coenzyme A.
CAS Number
138149-21-0
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 (CCCCCCCCCC (O) =O) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C32H54N7O19P3S
Molecular Weight
965.79
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

11-[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]-11-oxoundecanoic acid
CAS Number138149-21-0
PubChem CID178203619
IUPAC Name11-[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]-11-oxoundecanoic acid
Molecular FormulaC32H54N7O19P3S
Molecular Weight965.8
XLogP-2.8
Topological Polar Surface Area426
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count30
Heavy Atom Count62
Formal Charge0
Complexity1630
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)CCCCCCCCCC(=O)O)O
InChI
InChI=1S/C32H54N7O19P3S/c1-32(2,27(45)30(46)35-13-12-21(40)34-14-15-62-23(43)11-9-7-5-3-4-6-8-10-22(41)42)17-55-61(52,53)58-60(50,51)54-16-20-26(57-59(47,48)49)25(44)31(56-20)39-19-38-24-28(33)36-18-37-29(24)39/h18-20,25-27,31,44-45H,3-17H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t20-,25-,26-,27+,31-/m1/s1
InChIKey
KAGXGTVFCYYQLC-GGLMWOCLSA-N
Chemical Structure
2D Structure
2D structure of 11-[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]-11-oxoundecanoic acid
CAS: 138149-21-0
CID: 178203619
Formula: C32H54N7O19P3S
MW: 965.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight965.8
XLogP3-2.8
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count24
Rotatable Bond Count30
Exact Mass965.24080468
Monoisotopic Mass965.24080468
Topological Polar Surface Area426 Ų
Heavy Atom Count62
Formal Charge0
Complexity1630
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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