| Common Name |
Mauritine A
| Description |
Mauritine A is found in fruits. Mauritine A is an alkaloid from the stem bark of Zizyphus jujuba (Chinese date) Mauritine a belongs to the family of Alkyl Aryl Ethers. These are organic compounds containing the alkyl aryl ether functional group with formlia R-O-R , where R is an alkyl group and R is an aryl group.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29338 (Mauritine A)
| Synonyms |
Not Available
| Chemical Formlia |
C32H41N5O5
| Average Molecliar Weight |
575.6984
| Monoisotopic Molecliar Weight |
575.310769447
| IUPAC Name |
(Z)-N-{1-[(8E,11E,13Z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propimidic acid
| Traditional Name |
(Z)-N-{1-[(8E,11E,13Z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propimidic acid
| CAS Registry Number |
38478-72-7
| SMILES |
CC(C)C(N=C(/O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(C=C3)C=C/N=C(O)C(CC3=CC=CC=C3)N=C(O)/C12
| InChI Identifier |
InChI=1S/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15-
| InChI Key |
OGCOHPMZUTVUAD-ICFOKQHNSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Carboxylic acids and derivatives
| Direct Parent |
Oligopeptides
| Alternative Parents |
Cyclic peptides
Valine and derivatives
Macrolactams
N-acyl-alpha amino acids and derivatives
Alpha amino acid amides
Alanine and derivatives
N-acylpyrrolidines
Alkyl aryl ethers
Benzene and substituted derivatives
Tertiary carboxylic acid amides
Lactams
Trialkylamines
Secondary carboxylic acid amides
Oxacyclic compounds
Azacyclic compounds
Organopnictogen compounds
Hydrocarbon derivatives
Carbonyl compounds
Organic oxides
| Substituents |
Alpha-oligopeptide
Cyclic alpha peptide
Valine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-acylpyrrolidine
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Tertiary aliphatic amine
Secondary carboxylic acid amide
Tertiary amine
Azacycle
Oxacycle
Ether
Organoheterocyclic compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Amine
Organic nitrogen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point104 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.014 mg/mLALOGPS
logP3.08ALOGPS
logP2.06ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)-0.072ChemAxon
pKa (Strongest Basic)8.05ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.55 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity161.03 m3·mol-1ChemAxon
Polarizability61.11 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000399
| KNApSAcK ID |
Not Available
| Chemspider ID |
4477635
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29338
| Metagene Link |
HMDB29338
| METLIN ID |
Not Available
| PubChem Compound |
5319311
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Triethanolamine
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 23565235
