ChemSpider 2D Image | 3-hydroxypimeloyl-CoA | C28H46N7O20P3S

3-hydroxypimeloyl-CoA

  • Molecular FormulaC28H46N7O20P3S
  • Average mass925.686 Da
  • Monoisotopic mass925.173096 Da
  • ChemSpider ID7821995

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,21-tetrahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphapentaco san-25-oic acid 3,5-dioxide [ACD/IUPAC Name]
(9R)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9,21-tetrahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphapentaco san-25-säure-3,5-dioxid [German] [ACD/IUPAC Name]
3-hydroxypimeloyl-CoA
Acide (9R) 3,5-dioxyde de 1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9,21-tétrahydroxy-8,8-diméthyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza -3,5-diphosphapentacosan-25-oïque [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[(6-carboxy-3-hydroxy-1-oxohexyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen ph osphate) [ACD/Index Name]
3-hydroxypimeloyl-coenzyme A
3-Hydroxypimelyl-CoA
3-hydroxypimelyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxy-3-hydroxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
S-(6-carboxy-3-hydroxyhexanoyl)-coenzyme A

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

CHEBI:15485 [DBID]
  • Miscellaneous

    • Chemical Class:

      A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypimelic acid. ChEBI CHEBI:15485

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.704
Molar Refractivity: 193.4±0.5 cm3
#H bond acceptors: 27
#H bond donors: 12
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: -4.38
ACD/LogD (pH 5.5): -11.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 476 Å2
Polarizability: 76.7±0.5 10-24cm3
Surface Tension: 96.0±7.0 dyne/cm
Molar Volume: 497.8±7.0 cm3

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