Metabolite Valproic acid CoA

Name

Valproic acid CoA

Description

Not Available

Structure

Similar Structures

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

Valproic acid

Valproic acid CoA

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-002b-7301192210-46d3822aad73e34a6d27
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-1100000290-fc9831f42a5d5cb59d53
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0000000390-af3fb318317d3fcaee87
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004r-1301000390-7753293354a6bb8f30d6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0109-5400203590-18e2de836f8ad4d7c6df
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-69b38e030d9d80ba94bc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00mo-0000101930-d0a84a2d5d63791bdcf9

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[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)

External Links

Human Metabolome Database: HMDB0060877
ChemSpider: 35031809

Predicted Properties

Property	Value	Source
Water Solubility	6.1 mg/mL	ALOGPS
logP	0.73	ALOGPS
logP	-1.4	Chemaxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	Chemaxon
pKa (Strongest Basic)	4.86	Chemaxon
Physiological Charge	-4	Chemaxon
Hydrogen Acceptor Count	19	Chemaxon
Hydrogen Donor Count	9	Chemaxon
Polar Surface Area	370.61 Å²	Chemaxon
Rotatable Bond Count	25	Chemaxon
Refractivity	200.86 m³·mol^-1	Chemaxon
Polarizability	84.37 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Valproic acid CoA

Structure for Valproic acid CoA

Collision Cross Sections (CCS)