ChemSpider 2D Image | 4,8,12-Trimethyltridecanoyl-CoA | C37H66N7O17P3S

4,8,12-Trimethyltridecanoyl-CoA

  • Molecular FormulaC37H66N7O17P3S
  • Average mass1005.943 Da
  • Monoisotopic mass1005.344849 Da
  • ChemSpider ID10140108
  • defined stereocentres - 5 of 7 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4,8,12-Triméthyltridécanethioate de S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-diméthyl-10,14-dioxo-3,5-dioxydo-2,4,6-triox ;a-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
4,8,12-Trimethyltridecanoyl-CoA
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(4,8,12-trimethyl-1-oxotridecyl)thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen ph osphate) [ACD/Index Name]
S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5- diphosphaheptadecan-17-yl} 4,8,12-trimethyltridecanethioate [ACD/IUPAC Name]
S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5- diphosphaheptadecan-17-yl}-4,8,12-trimethyltridecanthioat [German] [ACD/IUPAC Name]
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(4,8,12-trimethyltridecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
4,8,12-TMTD-CoA
4,8,12-trimethyltridecanoyl-coenzyme A
4,8,12-trimethyltridecylyl-CoA
4,8,12-trimethyltridecylyl-coenzyme A

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:15495 [DBID]
  • Miscellaneous
    • Chemical Class:

      A multi-methyl-branched fatty acyl-CoA that is the <element>S</element>-(4,8,12-trimethyltridecanoyl) derivative of coenzyme A. ChEBI CHEBI:15495

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 231.5±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 3
ACD/LogP: 2.99
ACD/LogD (pH 5.5): -5.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 91.8±0.5 10-24cm3
Surface Tension: 68.2±7.0 dyne/cm
Molar Volume: 646.8±7.0 cm3

Click to predict properties on the Chemicalize site






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