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Showing NP-Card for 3-Methyl-alpha-ionyl acetate (NP0337249)

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Record Information
Version2.0
Created at2024-09-11 10:01:07 UTC
Updated at2024-09-11 10:01:08 UTC
NP-MRD IDNP0337249
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methyl-alpha-ionyl acetate
Description3-Methyl-alpha-ionyl acetate is also known as methyl-a-ionyl acetic acid or fema 3845. 3-Methyl-alpha-ionyl acetate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 3-Methyl-alpha-ionyl acetate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337249 (3-Methyl-alpha-ionyl acetate)


  Mrv2104 05262312332D          

 18 18  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  8  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
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3D MOL for NP0337249 (3-Methyl-alpha-ionyl acetate)

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3D SDF for NP0337249 (3-Methyl-alpha-ionyl acetate)

  Mrv2104 05262312332D          

 18 18  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  8  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337249

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC(C)=O)C(\C)=C\C1C(C)=CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h8,10,13,15H,7,9H2,1-6H3/b12-10+

> <INCHI_KEY>
TYUPZTIJMKMYHL-ZRDIBKRKNA-N

> <FORMULA>
C16H26O2

> <MOLECULAR_WEIGHT>
250.382

> <EXACT_MASS>
250.193280077

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
29.425700001667202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl acetate

> <JCHEM_LOGP>
3.7704431410000017

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013214613988919

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
76.5225

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337249 (3-Methyl-alpha-ionyl acetate)
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PDB for NP0337249 (3-Methyl-alpha-ionyl acetate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5   16                                                            
CONECT    6   16                                                            
CONECT    7    8    9                                                       
CONECT    8    7   11                                                       
CONECT    9    7   16                                                       
CONECT   10   12   15                                                       
CONECT   11    1    8   15                                                  
CONECT   12    2   10   13                                                  
CONECT   13    3   12   18                                                  
CONECT   14    4   17   18                                                  
CONECT   15   10   11   16                                                  
CONECT   16    5    6    9   15                                             
CONECT   17   14                                                            
CONECT   18   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

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3D PDB for NP0337249 (3-Methyl-alpha-ionyl acetate)
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SMILES for NP0337249 (3-Methyl-alpha-ionyl acetate)
CC(OC(C)=O)C(\C)=C\C1C(C)=CCCC1(C)C
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INCHI for NP0337249 (3-Methyl-alpha-ionyl acetate)
InChI=1/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h8,10,13,15H,7,9H2,1-6H3/b12-10+
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Synonyms
ValueSource
(3E)-3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-yl acetateChEBI
1,2-Dimethyl-3-(2,6,6-trimethyl-2-cyclohexen-1-yl)propen-1-yl acetateChEBI
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol acetateChEBI
3-Methyl-4-(2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-yl acetateChEBI
FEMA 3845ChEBI
Methyl alpha-ionylacetateChEBI
Methyl-alpha-ionyl acetateChEBI
(3E)-3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-yl acetic acidGenerator
1,2-Dimethyl-3-(2,6,6-trimethyl-2-cyclohexen-1-yl)propen-1-yl acetic acidGenerator
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol acetic acidGenerator
3-Methyl-4-(2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-yl acetic acidGenerator
Methyl a-ionylacetateGenerator
Methyl a-ionylacetic acidGenerator
Methyl alpha-ionylacetic acidGenerator
Methyl α-ionylacetateGenerator
Methyl α-ionylacetic acidGenerator
Methyl-a-ionyl acetateGenerator
Methyl-a-ionyl acetic acidGenerator
Methyl-alpha-ionyl acetic acidGenerator
Methyl-α-ionyl acetateGenerator
Methyl-α-ionyl acetic acidGenerator
3-Methyl-a-ionyl acetateGenerator
3-Methyl-a-ionyl acetic acidGenerator
3-Methyl-alpha-ionyl acetic acidGenerator
3-Methyl-α-ionyl acetateGenerator
3-Methyl-α-ionyl acetic acidGenerator
3-Methyl-alpha-ionyl acetateChEBI
a-Isomethylionyl acetateGenerator
a-Isomethylionyl acetic acidGenerator
alpha-Isomethylionyl acetic acidGenerator
Α-isomethylionyl acetateGenerator
Α-isomethylionyl acetic acidGenerator
Chemical FormulaC16H26O2
Average Mass250.3820 Da
Monoisotopic Mass250.19328 Da
IUPAC Name(3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl acetate
Traditional Name(3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl acetate
CAS Registry NumberNot Available
SMILES
CC(OC(C)=O)C(\C)=C\C1C(C)=CCCC1(C)C
InChI Identifier
InChI=1/C16H26O2/c1-11-8-7-9-16(5,6)15(11)10-12(2)13(3)18-14(4)17/h8,10,13,15H,7,9H2,1-6H3/b12-10+
InChI KeyTYUPZTIJMKMYHL-ZRDIBKRKNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.77ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity76.52 m³·mol⁻¹ChemAxon
Polarizability29.43 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID138772  
Good Scents IDNot Available
References
General References