ChemSpider 2D Image | [hydroxy(phenyl)methyl]succinyl-CoA | C32H46N7O20P3S

[hydroxy(phenyl)methyl]succinyl-CoA

  • Molecular FormulaC32H46N7O20P3S
  • Average mass973.729 Da
  • Monoisotopic mass973.173096 Da
  • ChemSpider ID7821983

  • defined stereocentres - 5 of 7 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-trihydroxy-20-[hydroxy(phenyl)methyl]-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaz a-3,5-diphosphadocosan-22-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-trihydroxy-20-[hydroxy(phenyl)methyl]-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaz a-3,5-diphosphadocosan-22-säure-3,5-dioxid [German] [ACD/IUPAC Name]
[hydroxy(phenyl)methyl]succinyl-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-trihydroxy-20-[hydroxy(phényl)méthyl]-8,8-diméthyl-10,14,19-trioxo-2,4,6-trio xa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oïque [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[2-(carboxymethyl)-3-hydroxy-1-oxo-3-phenylpropyl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
(Hydroxymethylphenyl)succinyl-CoA
[hydroxy(phenyl)methyl]succinyl-coenzyme A
2-(α-hydroxybenzyl)succinyl-CoA
2-(α-hydroxybenzyl)succinyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(carboxymethyl)-3-hydroxy-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

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

CHEBI:28202 [DBID]
  • Miscellaneous

    • Chemical Class:

      A hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of [hydroxy(phenyl)methyl]succinic acid. ChEBI CHEBI:28202

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.714
Molar Refractivity: 209.2±0.5 cm3
#H bond acceptors: 27
#H bond donors: 12
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: -2.28
ACD/LogD (pH 5.5): -10.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 476 Å2
Polarizability: 83.0±0.5 10-24cm3
Surface Tension: 93.4±7.0 dyne/cm
Molar Volume: 533.3±7.0 cm3

Click to predict properties on the Chemicalize site


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