Metabolite Valproic acid CoA

Name
Valproic acid CoA
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 893.73
Monoisotopic: 893.219673435
Chemical Formula
C29H50N7O17P3S
InChI Key
UCIOSJWVYJWBEO-TWRVVBTOSA-N
InChI
InChI=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
IUPAC Name
4-({[({[(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
SMILES
CCCC(CCC)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-002b-7301192210-46d3822aad73e34a6d27
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-1100000290-fc9831f42a5d5cb59d53
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0000000390-af3fb318317d3fcaee87
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004r-1301000390-7753293354a6bb8f30d6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0109-5400203590-18e2de836f8ad4d7c6df
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-69b38e030d9d80ba94bc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mo-0000101930-d0a84a2d5d63791bdcf9
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-302.3151507
predicted
DarkChem Lite v0.1.0
[M-H]-196.99312
predicted
DeepCCS 1.0 (2019)
[M+H]+301.9793507
predicted
DarkChem Lite v0.1.0
[M+H]+198.6544
predicted
DeepCCS 1.0 (2019)
[M+Na]+302.5307507
predicted
DarkChem Lite v0.1.0
[M+Na]+205.7655
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060877
ChemSpider
35031809
Predicted Properties
PropertyValueSource
Water Solubility6.1 mg/mLALOGPS
logP0.73ALOGPS
logP-1.4Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)0.82Chemaxon
pKa (Strongest Basic)4.86Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count19Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area370.61 Å2Chemaxon
Rotatable Bond Count25Chemaxon
Refractivity200.86 m3·mol-1Chemaxon
Polarizability84.37 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon