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Showing NP-Card for D6-Ambrettolide (NP0336942)

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Record Information
Version2.0
Created at2024-09-11 08:32:01 UTC
Updated at2024-09-11 08:32:01 UTC
NP-MRD IDNP0336942
Secondary Accession NumbersNone
Natural Product Identification
Common NameD6-Ambrettolide
DescriptionD6-Ambrettolide, also known as fema 2555, belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. D6-Ambrettolide is an extremely weak basic (essentially neutral) compound (based on its pKa). D6-Ambrettolide is a sweet, amber, and berry tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336942 (D6-Ambrettolide)


  Mrv0541 02241215452D          

 18 18  0  0  0  0            999 V2000
   -3.1918    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -0.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    0.0007    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
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3D MOL for NP0336942 (D6-Ambrettolide)

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3D SDF for NP0336942 (D6-Ambrettolide)

  Mrv0541 02241215452D          

 18 18  0  0  0  0            999 V2000
   -3.1918    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -0.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    0.0007    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336942

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1CCCC\C=C\CCCCCCCCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h4,6H,1-3,5,7-15H2/b6-4+

> <INCHI_KEY>
HMWPDRYGIBLSHB-GQCTYLIASA-N

> <FORMULA>
C16H28O2

> <MOLECULAR_WEIGHT>
252.3923

> <EXACT_MASS>
252.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.87072613024485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7E)-1-oxacycloheptadec-7-en-2-one

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
5.122453629

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032729758398287

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
76.63669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7E)-1-oxacycloheptadec-7-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0336942 (D6-Ambrettolide)
Download
PDB for NP0336942 (D6-Ambrettolide)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.958   0.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.958  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.623  -1.542   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.290  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.290   0.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.623   1.542   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.955  -1.542   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.623  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.623   0.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.955   1.542   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.712  -1.542   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.045  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.045   0.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.712   1.542   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.511  -1.246   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.414   0.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.511   1.244   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.958   0.001   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6   10                                                       
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7   11                                                       
CONECT    9   10   14                                                       
CONECT   10    5    9                                                       
CONECT   11    8   12                                                       
CONECT   12   11   15                                                       
CONECT   13   14   17                                                       
CONECT   14    9   13                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   13   16                                                       
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

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3D PDB for NP0336942 (D6-Ambrettolide)
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SMILES for NP0336942 (D6-Ambrettolide)
O=C1CCCC\C=C\CCCCCCCCCO1
Download
INCHI for NP0336942 (D6-Ambrettolide)
InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h4,6H,1-3,5,7-15H2/b6-4+
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View in JSmol
Synonyms
ValueSource
6-Hexadecen-1,16-olideHMDB
FEMA 2555HMDB
Oxacycloheptadec-7-en-2-oneHMDB
Chemical FormulaC16H28O2
Average Mass252.3923 Da
Monoisotopic Mass252.20893 Da
IUPAC Name(7E)-1-oxacycloheptadec-7-en-2-one
Traditional Name(7E)-1-oxacycloheptadec-7-en-2-one
CAS Registry NumberNot Available
SMILES
O=C1CCCC\C=C\CCCCCCCCCO1
InChI Identifier
InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h4,6H,1-3,5,7-15H2/b6-4+
InChI KeyHMWPDRYGIBLSHB-GQCTYLIASA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassMacrolides and analogues  
Sub ClassNot Available
Direct ParentMacrolides and analogues  
Alternative Parents
Substituents
  • Macrolide
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP5.89ALOGPS
logP5.12ChemAxon
logS-5.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity76.64 m³·mol⁻¹ChemAxon
Polarizability30.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037805  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016950  
KNApSAcK IDNot Available
Chemspider ID4728920  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5869600  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available