Np mrd loader

Showing NP-Card for FEMA 3095 (NP0086288)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-29 06:36:52 UTC
Updated at2022-04-29 06:36:52 UTC
NP-MRD IDNP0086288
Secondary Accession NumbersNone
Natural Product Identification
Common NameFEMA 3095
Description10-Undecenal, also known as undec-10-en-al or fema 3095, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, 10-undecenal is considered to be a fatty aldehyde lipid molecule. 10-Undecenal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 10-Undecenal is an aldehydic, citrus, and fatty tasting compound. Outside of the human body, 10-Undecenal has been detected, but not quantified in, herbs and spices. FEMA 3095 is found in Coriandrum sativum and Etlingera elatior. This could make 10-undecenal a potential biomarker for the consumption of these foods.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0086288 (FEMA 3095)


  Mrv0541 05061305442D          

 12 11  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
Download

3D MOL for NP0086288 (FEMA 3095)

     RDKit          3D

 32 31  0  0  0  0  0  0  0  0999 V2000
    5.1756    1.0101    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385   -0.0135    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -0.1424    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -0.1026   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -0.2295   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    0.9014   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    0.7589   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -0.4995    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1655   -0.5446    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378   -0.5239   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398   -0.5812   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614    0.2923    0.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.1679    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    1.7545    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -0.7242   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    0.6648    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -1.1451    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926   -0.9876   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    0.8450   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -1.1964   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -0.1581   -1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    0.8113    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    1.8946   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221    1.6295    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    0.8591   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -0.5363    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -1.3991    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897    0.1994    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026   -1.5619    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942    0.3809   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -1.4501   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7971   -1.3738   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
M  END
Download

3D SDF for NP0086288 (FEMA 3095)


  Mrv0541 05061305442D          

 12 11  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086288

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=CCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2

> <INCHI_KEY>
OFHHDSQXFXLTKC-UHFFFAOYSA-N

> <FORMULA>
C11H20O

> <MOLECULAR_WEIGHT>
168.2759

> <EXACT_MASS>
168.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.82598922689792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undec-10-enal

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.571135214000001

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.555514004016299

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
53.1973

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-undecenal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0086288 (FEMA 3095)

Download
PDB for NP0086288 (FEMA 3095)
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       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

Download
3D PDB for NP0086288 (FEMA 3095)
Download
SMILES for NP0086288 (FEMA 3095)
C=CCCCCCCCCC=O
Download
INCHI for NP0086288 (FEMA 3095)
InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2
Download
View in JSmol
Synonyms
ValueSource
1-Undecen-10-alHMDB
10-HendecenalHMDB
10-Undecen-1-alHMDB
10-Undecenyl aldehydeHMDB
10-UndecylenealdehydeHMDB
10-Undecylenic aldehydeHMDB
Aldehyde C-11, undecylenicHMDB
C-11 Aldehyde, undecylenicHMDB
FEMA 3095HMDB
N-Undecylenic aldehydeHMDB
N-UNDECYLENIC aldehyde (10-1)HMDB
Undec-10-en-1-alHMDB
Undec-10-en-alHMDB
Undec-10-enalHMDB
UndecylenaldehydeHMDB
Undecylene aldehydeHMDB
Undecylenic aldehydeHMDB
Chemical FormulaC11H20O
Average Mass168.2759 Da
Monoisotopic Mass168.15142 Da
IUPAC Nameundec-10-enal
Traditional Name10-undecenal
CAS Registry NumberNot Available
SMILES
C=CCCCCCCCCC=O
InChI Identifier
InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2
InChI KeyOFHHDSQXFXLTKC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Coriandrum sativum L.Plant
Etlingera elatiorLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentMedium-chain aldehydes  
Alternative Parents
Substituents
  • Medium-chain aldehyde
    • 

  • Alpha-hydrogen aldehyde
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP4.44ALOGPS
logP3.57ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)15.56ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity53.2 m³·mol⁻¹ChemAxon
Polarizability21.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031128  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003139  
KNApSAcK IDNot Available
Chemspider ID7895  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8187  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available