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Showing NP-Card for (+)-Myrtenyl formate (NP0338360)

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Record Information
Version2.0
Created at2024-09-11 15:04:06 UTC
Updated at2024-09-11 15:04:06 UTC
NP-MRD IDNP0338360
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-Myrtenyl formate
Description Based on a literature review very few articles have been published on (+)-Myrtenyl formate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338360 ((+)-Myrtenyl formate)


  Mrv2104 05262317362D          

 13 14  0  0  0  0            999 V2000
   -0.4129   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -1.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    2.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
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3D MOL for NP0338360 ((+)-Myrtenyl formate)

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3D SDF for NP0338360 ((+)-Myrtenyl formate)

  Mrv2104 05262317362D          

 13 14  0  0  0  0            999 V2000
   -0.4129   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -1.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    2.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338360

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C2CC1C(COC=O)=CC2

> <INCHI_IDENTIFIER>
InChI=1/C11H16O2/c1-11(2)9-4-3-8(6-13-7-12)10(11)5-9/h3,7,9-10H,4-6H2,1-2H3

> <INCHI_KEY>
QHPJGDWWLWJMPM-UHFFFAOYNA-N

> <FORMULA>
C11H16O2

> <MOLECULAR_WEIGHT>
180.247

> <EXACT_MASS>
180.115029755

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.285044119228345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl formate

> <JCHEM_LOGP>
1.9133169920000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.82763425967211

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.158

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
myrtenyl formate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338360 ((+)-Myrtenyl formate)
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PDB for NP0338360 ((+)-Myrtenyl formate)
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      -0.771  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.771  -3.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.562  -3.852   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.893  -3.081   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.893  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.562  -0.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.562  -2.311   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.524  -3.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.106  -2.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.562   0.769   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.771   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.771   3.081   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.106   3.852   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5   10                                                  
CONECT    7    1    3    8    9                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0338360 ((+)-Myrtenyl formate)
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SMILES for NP0338360 ((+)-Myrtenyl formate)
CC1(C)C2CC1C(COC=O)=CC2
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INCHI for NP0338360 ((+)-Myrtenyl formate)
InChI=1/C11H16O2/c1-11(2)9-4-3-8(6-13-7-12)10(11)5-9/h3,7,9-10H,4-6H2,1-2H3
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View in JSmol
Synonyms
ValueSource
(+)-Myrtenyl formic acidGenerator
Chemical FormulaC11H16O2
Average Mass180.2470 Da
Monoisotopic Mass180.11503 Da
IUPAC Name{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl formate
Traditional Namemyrtenyl formate
CAS Registry NumberNot Available
SMILES
CC1(C)C2CC1C(COC=O)=CC2
InChI Identifier
InChI=1/C11H16O2/c1-11(2)9-4-3-8(6-13-7-12)10(11)5-9/h3,7,9-10H,4-6H2,1-2H3
InChI KeyQHPJGDWWLWJMPM-UHFFFAOYNA-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
logP1.91ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.16 m³·mol⁻¹ChemAxon
Polarizability20.29 ųChemAxon
Number of Rings2ChemAxon
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 IDNot Available
Good Scents IDNot Available
References
General References