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Showing NP-Card for 11-Oxahexadecanolide (NP0334275)

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Record Information
Version2.0
Created at2024-09-09 22:57:16 UTC
Updated at2024-09-09 22:57:17 UTC
NP-MRD IDNP0334275
Secondary Accession NumbersNone
Natural Product Identification
Common Name11-Oxahexadecanolide
DescriptionFlavouring compound [Superscent]
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334275 (11-Oxahexadecanolide)


  Mrv1533007131514012D          

 18 18  0  0  0  0            999 V2000
    5.0353   -1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -1.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    1.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783   -1.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    0.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
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3D MOL for NP0334275 (11-Oxahexadecanolide)

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3D SDF for NP0334275 (11-Oxahexadecanolide)

  Mrv1533007131514012D          

 18 18  0  0  0  0            999 V2000
    5.0353   -1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -1.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    1.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783   -1.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    0.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334275

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1CCCCCCCCCOCCCCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O3/c16-15-11-7-4-2-1-3-5-8-12-17-13-9-6-10-14-18-15/h1-14H2

> <INCHI_KEY>
MKEIDVFLAWJKMY-UHFFFAOYSA-N

> <FORMULA>
C15H28O3

> <MOLECULAR_WEIGHT>
256.386

> <EXACT_MASS>
256.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
30.64166923642194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7-dioxacycloheptadecan-8-one

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.7918788623333324

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.122113629156955

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
73.0686

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7-dioxacycloheptadecan-8-one

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0334275 (11-Oxahexadecanolide)
Download
PDB for NP0334275 (11-Oxahexadecanolide)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       9.399  -2.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.561  -0.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.429  -3.412   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.753   0.751   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.992  -2.859   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.609   0.486   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.557   1.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.394  -3.394   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.805  -0.484   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.850   2.007   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.119   1.169   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.197  -2.424   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.563  -2.005   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.288   2.558   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.923   2.139   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.164   3.660   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.759  -2.975   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.485   1.588   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    8                                                       
CONECT    6    9   10                                                       
CONECT    7    4   11                                                       
CONECT    8    5   12                                                       
CONECT    9    6   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   17                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   16   18                                                  
CONECT   16   15                                                            
CONECT   17   12   13                                                       
CONECT   18   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

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3D PDB for NP0334275 (11-Oxahexadecanolide)
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SMILES for NP0334275 (11-Oxahexadecanolide)
O=C1CCCCCCCCCOCCCCCO1
Download
INCHI for NP0334275 (11-Oxahexadecanolide)
InChI=1S/C15H28O3/c16-15-11-7-4-2-1-3-5-8-12-17-13-9-6-10-14-18-15/h1-14H2
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View in JSmol
Synonyms
ValueSource
11-OxahexadecanolideMeSH
Chemical FormulaC15H28O3
Average Mass256.3860 Da
Monoisotopic Mass256.20384 Da
IUPAC Name1,7-dioxacycloheptadecan-8-one
Traditional Name1,7-dioxacycloheptadecan-8-one
CAS Registry NumberNot Available
SMILES
O=C1CCCCCCCCCOCCCCCO1
InChI Identifier
InChI=1S/C15H28O3/c16-15-11-7-4-2-1-3-5-8-12-17-13-9-6-10-14-18-15/h1-14H2
InChI KeyMKEIDVFLAWJKMY-UHFFFAOYSA-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
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • 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
logP4.31ALOGPS
logP3.79ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity73.07 m³·mol⁻¹ChemAxon
Polarizability30.64 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 IDFDB029789  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18826  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available