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3-Hydroxydecanedioyl-CoA

CAT: 0013-GTR19253693-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19253693-01Size:10 mg
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Description
3-Hydroxydecanedioyl-CoA (3-Hydroxydecanedioyl-coenzyme A) is a derivative of coenzyme A.
CAS Number
138168-88-4
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 (CCCCCCC (O) =O) O) =O) =O) =O) O) (C) C) (=O) O) (=O) O) [C@H]1OP (=O) (O) O
Molecular Formula
C31H52N7O20P3S
Molecular Weight
967.77
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

10-[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]-8-hydroxy-10-oxodecanoic acid
CAS Number138168-88-4
PubChem CID177822873
IUPAC Name10-[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]-8-hydroxy-10-oxodecanoic acid
Molecular FormulaC31H52N7O20P3S
Molecular Weight967.8
XLogP-4.7
Topological Polar Surface Area446
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count25
Rotatable Bond Count29
Heavy Atom Count62
Formal Charge0
Complexity1650
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(CCCCCCC(=O)O)O)O
InChI
InChI=1S/C31H52N7O20P3S/c1-31(2,26(45)29(46)34-10-9-20(40)33-11-12-62-22(43)13-18(39)7-5-3-4-6-8-21(41)42)15-55-61(52,53)58-60(50,51)54-14-19-25(57-59(47,48)49)24(44)30(56-19)38-17-37-23-27(32)35-16-36-28(23)38/h16-19,24-26,30,39,44-45H,3-15H2,1-2H3,(H,33,40)(H,34,46)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/t18?,19-,24-,25-,26+,30-/m1/s1
InChIKey
HYEKPXJYCGYZEG-IHEBCORQSA-N
Chemical Structure
2D Structure
2D structure of 10-[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]-8-hydroxy-10-oxodecanoic acid
CAS: 138168-88-4
CID: 177822873
Formula: C31H52N7O20P3S
MW: 967.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight967.8
XLogP3-4.7
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count25
Rotatable Bond Count29
Exact Mass967.22006924
Monoisotopic Mass967.22006924
Topological Polar Surface Area446 Ų
Heavy Atom Count62
Formal Charge0
Complexity1650
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-00768-013-Ketopimelyl-CoA
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