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3-Hydroxytetradecanedioyl-CoA

CAT: 0931-TXB-00746-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TXB-00746-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
138168-90-8
Target
Others
Related Pathways
Others
Bioactivity
3-Hydroxytetradecanedioyl-CoA (3-Hydroxytetradecanedioyl-coenzyme A) is a derivative of coenzyme A.
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(CCCCCCCCCCC(O)=O)O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O
Molecular Formula
C35H60N7O20P3S
Molecular Weight
1023.87
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

14-[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]-12-hydroxy-14-oxotetradecanoic acid
CAS Number138168-90-8
PubChem CID177822871
IUPAC Name14-[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]-12-hydroxy-14-oxotetradecanoic acid
Molecular FormulaC35H60N7O20P3S
Molecular Weight1023.9
XLogP-2.5
Topological Polar Surface Area446
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count25
Rotatable Bond Count33
Heavy Atom Count66
Formal Charge0
Complexity1720
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(CCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C35H60N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-23,28-30,34,43,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/t22?,23-,28-,29-,30+,34-/m1/s1
InChIKey
FFGRDSVMHUQCLS-GKUVPWJKSA-N
Chemical Structure
2D Structure
2D structure of 14-[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]-12-hydroxy-14-oxotetradecanoic acid
CAS: 138168-90-8
CID: 177822871
Formula: C35H60N7O20P3S
MW: 1023.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1023.9
XLogP3-2.5
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count25
Rotatable Bond Count33
Exact Mass1023.28266950
Monoisotopic Mass1023.28266950
Topological Polar Surface Area446 Ų
Heavy Atom Count66
Formal Charge0
Complexity1720
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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Alternative Products

CatalogName
HY-CE010463-Hydroxytetradecanedioyl-CoA
HY-CE00329(3S) -Hydroxytetradecanedioyl-CoA
GTR19268187-016-Hydroxytetradecanedioyl-CoA
GTR19268129-015-Hydroxytetradecanedioyl-CoA
GTR19267763-017-Hydroxytetradecanedioyl-CoA
HY-CE011433-Oxooctanoyl-CoA
HY-CE011403-Methyltricosanoyl-CoA
HY-CE011353-Methylphenylalanine-CoA
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