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Showing NP-Card for (E)-3-Hexadecenoic acid (NP0338039)

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Record Information
Version2.0
Created at2024-09-11 13:34:08 UTC
Updated at2024-09-11 13:34:08 UTC
NP-MRD IDNP0338039
Secondary Accession NumbersNone
Natural Product Identification
Common Name(E)-3-Hexadecenoic acid
Description(E)-3-Hexadecenoic acid, also known as (e)-3-hexadecenoate or cistanoside H, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms (E)-3-Hexadecenoic acid is a weakly acidic compound (based on its pKa). Outside of the human body, (E)-3-Hexadecenoic acid has been detected, but not quantified in, a few different foods, such as green vegetables, herbs and spices, and tea. This could make (e)-3-hexadecenoic acid a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338039 ((E)-3-Hexadecenoic acid)


  Mrv0541 05061307212D          

 18 17  0  0  0  0            999 V2000
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
M  END
Download

3D MOL for NP0338039 ((E)-3-Hexadecenoic acid)

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3D SDF for NP0338039 ((E)-3-Hexadecenoic acid)

  Mrv0541 05061307212D          

 18 17  0  0  0  0            999 V2000
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338039

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC\C=C/CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h13-14H,2-12,15H2,1H3,(H,17,18)/b14-13-

> <INCHI_KEY>
PCBKWKNYISJGPJ-YPKPFQOOSA-N

> <FORMULA>
C16H30O2

> <MOLECULAR_WEIGHT>
254.4082

> <EXACT_MASS>
254.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.55518722273797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-hexadec-3-enoic acid

> <ALOGPS_LOGP>
6.99

> <JCHEM_LOGP>
5.894661121

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.827479020877875

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
78.20019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-hexadec-3-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338039 ((E)-3-Hexadecenoic acid)
Download
PDB for NP0338039 ((E)-3-Hexadecenoic acid)
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      10.216  -7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.884  -7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.217  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551  -7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.885  -6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.218  -7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.552  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.886  -7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.219  -6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.553  -7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.887  -6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.221  -7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.554  -6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.554  -5.128   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.888  -4.358   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      28.888  -2.818   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      30.222  -5.128   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   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

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3D PDB for NP0338039 ((E)-3-Hexadecenoic acid)
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SMILES for NP0338039 ((E)-3-Hexadecenoic acid)
CCCCCCCCCCCC\C=C/CC(O)=O
Download
INCHI for NP0338039 ((E)-3-Hexadecenoic acid)
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h13-14H,2-12,15H2,1H3,(H,17,18)/b14-13-
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View in JSmol
Synonyms
ValueSource
(e)-3-HexadecenoateGenerator
Cistanoside HHMDB
(3Z)-Hexadec-3-enoateGenerator
delta(3)-Hexadecenoic acidMeSH
delta(3)-Hexadecenoic acid, (e)-isomerMeSH
delta(3)-Hexadecenoic acid, (Z)-isomerMeSH
trans-3-Hexadecenoic acidMeSH
Chemical FormulaC16H30O2
Average Mass254.4082 Da
Monoisotopic Mass254.22458 Da
IUPAC Name(3Z)-hexadec-3-enoic acid
Traditional Name(3Z)-hexadec-3-enoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC\C=C/CC(O)=O
InChI Identifier
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h13-14H,2-12,15H2,1H3,(H,17,18)/b14-13-
InChI KeyPCBKWKNYISJGPJ-YPKPFQOOSA-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 long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentLong-chain fatty acids  
Alternative Parents
Substituents
  • Long-chain fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Straight chain fatty acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP6.99ALOGPS
logP5.89ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)4.83ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity78.2 m³·mol⁻¹ChemAxon
Polarizability33.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033791  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011951  
KNApSAcK IDNot Available
Chemspider ID4511367  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5355370  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available