Metabolite Undecanoate

Name

Undecanoate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 186.295
Monoisotopic: 186.161979948

Chemical Formula

C₁₁H₂₂O₂

InChI Key

ZDPHROOEEOARMN-UHFFFAOYSA-N

InChI

InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)

IUPAC Name

undecanoic acid

SMILES

CCCCCCCCCCC(O)=O

Reactions

Testosterone undecanoate

Testosterone and Undecanoate
- Testosterone
  
  Dihydrotestosterone
  - Dihydrotestosterone
    
    3-alpha-androstanediol and 3-beta-androstenediol
- Undecanoate
  
  Acetyl Coenzyme A
  - Acetyl Coenzyme A
    
    Propionyl Coenzyme A

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-9100000000-72ea3e0d851c8fb332c0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-5ca105d7427c60df71fd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-9d688bdf92c922574478
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-d1b5add6131eaa72cec5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05mo-9500000000-38bedcd6c9e690b6b3d4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9000000000-2e1a9690c9030f7220a5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-9100000000-72ea3e0d851c8fb332c0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-5ca105d7427c60df71fd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-9d688bdf92c922574478
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-d1b5add6131eaa72cec5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05mo-9500000000-38bedcd6c9e690b6b3d4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9000000000-2e1a9690c9030f7220a5
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.0841849	predicted	DarkChem Lite v0.1.0
[M-H]-	162.363233	predicted	DarkChem Standard v0.1.0
[M-H]-	158.4521849	predicted	DarkChem Lite v0.1.0
[M-H]-	157.9382849	predicted	DarkChem Lite v0.1.0
[M-H]-	143.99	predicted	DeepCCS 1.0 (2019)
[M-H]-	158.0841849	predicted	DarkChem Lite v0.1.0
[M-H]-	162.363233	predicted	DarkChem Standard v0.1.0
[M-H]-	158.4521849	predicted	DarkChem Lite v0.1.0
[M-H]-	157.9382849	predicted	DarkChem Lite v0.1.0
[M-H]-	143.99	predicted	DeepCCS 1.0 (2019)
[M+H]+	147.57591	predicted	DeepCCS 1.0 (2019)
[M+H]+	147.57591	predicted	DeepCCS 1.0 (2019)
[M+Na]+	156.38704	predicted	DeepCCS 1.0 (2019)
[M+Na]+	156.38704	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0000947
KEGG Compound: C17715
ChemSpider: 7888
BindingDB: 50511006
ChEBI: 32368
ChEMBL: CHEMBL108030
ZINC: ZINC000001586297
PDBe Ligand: 11A
Wikipedia: Undecylic_acid

Predicted Properties

Property	Value	Source
Water Solubility	0.0228 mg/mL	ALOGPS
logP	4.49	ALOGPS
logP	4.03	Chemaxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.95	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	37.3 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	54.08 m³·mol^-1	Chemaxon
Polarizability	23.73 Å³	Chemaxon
Number of Rings	0	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Undecanoate

Structure for Undecanoate

Collision Cross Sections (CCS)