Np mrd loader

Showing NP-Card for Ethylene brassylate (NP0336995)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 08:48:16 UTC
Updated at2024-09-11 08:48:16 UTC
NP-MRD IDNP0336995
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthylene brassylate
DescriptionEthylene brassylate, also known as astratone or emeressence 1150, 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. Ethylene brassylate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethylene brassylate is a sweet, ambrette, and floral tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336995 (Ethylene brassylate)


  Mrv0541 05061311512D          

 19 19  0  0  0  0            999 V2000
    4.0805   -2.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013   -0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -1.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692    0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    1.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    0.6918    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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
Download

3D MOL for NP0336995 (Ethylene brassylate)

Download
3D SDF for NP0336995 (Ethylene brassylate)

  Mrv0541 05061311512D          

 19 19  0  0  0  0            999 V2000
    4.0805   -2.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013   -0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -1.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692    0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    1.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    0.6918    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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336995

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1CCCCCCCCCCCC(=O)OCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2

> <INCHI_KEY>
XRHCAGNSDHCHFJ-UHFFFAOYSA-N

> <FORMULA>
C15H26O4

> <MOLECULAR_WEIGHT>
270.3645

> <EXACT_MASS>
270.18310932

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.902765829347352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dioxacycloheptadecane-5,17-dione

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.722898186333334

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.736794489374177

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
72.5152

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dioxacycloheptadecane-5,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336995 (Ethylene brassylate)
Download
PDB for NP0336995 (Ethylene brassylate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.617  -4.458   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.664  -2.919   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.138  -4.889   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.776  -1.652   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.272  -3.616   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.345  -0.173   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.654  -3.144   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.849   0.193   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.223  -1.666   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.418   1.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.727  -1.299   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.996   3.882   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.931   2.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.923   2.037   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.297   0.179   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.857   0.925   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.199   0.545   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.492   3.516   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.362   1.291   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   14                                                       
CONECT   11    9   15                                                       
CONECT   12   13   18                                                       
CONECT   13   12   19                                                       
CONECT   14   10   16   18                                                  
CONECT   15   11   17   19                                                  
CONECT   16   14                                                            
CONECT   17   15                                                            
CONECT   18   12   14                                                       
CONECT   19   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

Download
3D PDB for NP0336995 (Ethylene brassylate)
Download
SMILES for NP0336995 (Ethylene brassylate)
O=C1CCCCCCCCCCCC(=O)OCCO1
Download
INCHI for NP0336995 (Ethylene brassylate)
InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2
Download
View in JSmol
Synonyms
ValueSource
Ethylene brassylic acidGenerator
AstratoneHMDB
Emeressence 1150HMDB
Ethylene undecane dicarboxylateHMDB
Musk THMDB
Tridecanedioic acid, cyclic ethylene esterHMDB
1,4-Dioxacycloheptadecane-5,17-dioneHMDB
Ethylene brassylateMeSH
Chemical FormulaC15H26O4
Average Mass270.3645 Da
Monoisotopic Mass270.18311 Da
IUPAC Name1,4-dioxacycloheptadecane-5,17-dione
Traditional Name1,4-dioxacycloheptadecane-5,17-dione
CAS Registry NumberNot Available
SMILES
O=C1CCCCCCCCCCCC(=O)OCCO1
InChI Identifier
InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2
InChI KeyXRHCAGNSDHCHFJ-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
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • 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
logP4.25ALOGPS
logP3.72ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity72.52 m³·mol⁻¹ChemAxon
Polarizability30.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040459  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020212  
KNApSAcK IDNot Available
Chemspider ID54974  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61014  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available