Showing Metabocard for valproyl-CoA (BASm0011181)

Common NameValproyl-coa
Descriptiontrue
Structure
Molecular FormulaC29H50N7O17P3S
Average Mass893.73000
Monoisotopic Mass893.21967
IUPAC Name4-({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2-propylpentanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
Traditional Name4-[({[(2s,3r,4s,5s)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-n-[2-({2-[(2-propylpentanoyl)sulfanyl]ethyl}-c-hydroxycarbonimidoyl)ethyl]butanimidic acid
CAS Registry NumberNot Available
SMILESCCCC(CCC)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
InChI IdentifierInChI=1S/C29H50N7O17P3S/c1-5-7-17(8-6-2)28(41)57-12-11-31-19(37)9-10-32-26(40)23(39)29(3,4)14-50-56(47,48)53-55(45,46)49-13-18-22(52-54(42,43)44)21(38)27(51-18)36-16-35-20-24(30)33-15-34-25(20)36/h15-18,21-23,27,38-39H,5-14H2,1-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,21-,22-,23?,27-/m0/s1
InChI KeyUCIOSJWVYJWBEO-TWRVVBTOSA-N
CHEBI IDCHEBI:156457
HMDB IDHMDB0060877
Pathways
NameSMPDB/PathBank
Valproic Acid Metabolism Pathway
StateNot Available
Water Solubility6.10e+00 g/l
logP0.73
logS-2.17
pKa (Strongest Acidic)0.82
pKa (Strongest Basic)4.97
Hydrogen Acceptor Count19
Hydrogen Donor Count9
Polar Surface Area370.61 Ų
Rotatable Bond Count25
Physiological Charge-3
Formal Charge0
Refractivity200.86 m³·mol⁻¹
Polarizability84.38

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