Metabolite Propionyl Coenzyme A

Name

Propionyl Coenzyme A

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 823.597
Monoisotopic: 823.141423115

Chemical Formula

C₂₄H₄₀N₇O₁₇P₃S

InChI Key

QAQREVBBADEHPA-IEXPHMLFSA-N

InChI

InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

SMILES

[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-1000000190-6eec54bd981d9425a79a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0100000290-bffc5c478a014e2556d2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056u-7202105960-4afa4988e3fad9ff042e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-aa097f4f4d10ccb4001c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-5100208920-307481b1c31ced0f7db6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0019000000-cc8a327a6876530b7617
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0100000190-de87fd9621d9840648ea
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0100000290-0e8c076c3e36969d892e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ar3-4020107940-32956382fc2b76e07a5d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000102310-655a92cbf9710d7c90ad
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0019000000-8dd1daeda33f1498dc81
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00rj-3100204910-4078a855a96f957810b0

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	292.3076064	predicted	DarkChem Lite v0.1.0
[M-H]-	174.92638	predicted	DeepCCS 1.0 (2019)
[M-H]-	292.3076064	predicted	DarkChem Lite v0.1.0
[M-H]-	174.92638	predicted	DeepCCS 1.0 (2019)
[M+H]+	293.2822064	predicted	DarkChem Lite v0.1.0
[M+H]+	176.75938	predicted	DeepCCS 1.0 (2019)
[M+H]+	293.2822064	predicted	DarkChem Lite v0.1.0
[M+H]+	176.75938	predicted	DeepCCS 1.0 (2019)
[M+Na]+	292.7423064	predicted	DarkChem Lite v0.1.0
[M+Na]+	184.05183	predicted	DeepCCS 1.0 (2019)
[M+Na]+	292.7423064	predicted	DarkChem Lite v0.1.0
[M+Na]+	184.05183	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 83731
ChEBI: 15539
ZINC: ZINC000008551120
PDBe Ligand: 1VU

Predicted Properties

Property	Value	Source
Water Solubility	4.27 mg/mL	ALOGPS
logP	-0.31	ALOGPS
logP	-5.4	Chemaxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.83	Chemaxon
pKa (Strongest Basic)	4.89	Chemaxon
Physiological Charge	-4	Chemaxon
Hydrogen Acceptor Count	17	Chemaxon
Hydrogen Donor Count	9	Chemaxon
Polar Surface Area	363.63 Å²	Chemaxon
Rotatable Bond Count	21	Chemaxon
Refractivity	176.83 m³·mol^-1	Chemaxon
Polarizability	72.61 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 Propionyl Coenzyme A

Structure for Propionyl Coenzyme A

Collision Cross Sections (CCS)