Showing NP-Card for C20:1 c5 (NP0340133)

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Record Information
Version2.0
Created at2024-09-12 01:40:57 UTC
Updated at2024-09-12 01:40:57 UTC
NP-MRD IDNP0340133
Secondary Accession NumbersNone
Natural Product Identification
Common NameC20:1 c5
DescriptionC20:1 C5 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. Thus, C20:1 C5 is considered to be a fatty acid lipid molecule. C20:1 C5 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0340133 (C20:1 c5)

  Mrv1652304032019052D          

 24 23  0  0  0  0            999 V2000
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -0.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -4.6993    0.0000 H   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  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
Download

3D MOL for NP0340133 (C20:1 c5)

Download
3D SDF for NP0340133 (C20:1 c5)
  Mrv1652304032019052D          

 24 23  0  0  0  0            999 V2000
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -0.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -4.6993    0.0000 H   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  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0340133

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCCCCCCCCCCC)=C(/[H])CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h15-16H,2-14,17-19H2,1H3,(H,21,22)/b16-15-

> <INCHI_KEY>
FPAQLJHSZVFKES-NXVVXOECSA-N

> <FORMULA>
C20H38O2

> <MOLECULAR_WEIGHT>
310.522

> <EXACT_MASS>
310.287180464

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.51602111028269

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-icos-5-enoic acid

> <ALOGPS_LOGP>
8.48

> <JCHEM_LOGP>
7.672935781000001

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885676019177561

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
96.60419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-icos-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0340133 (C20:1 c5)
Download
PDB for NP0340133 (C20:1 c5)
HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      12.526  -8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.860  -8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.194  -8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.527  -8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.861  -8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.195  -8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.528  -8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.862  -8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.196  -8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.529  -8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.863  -8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.197  -8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.531  -8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.864  -8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.198  -8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.532  -8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.532  -6.462   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.865  -5.692   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.865  -4.152   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.199  -3.382   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      35.199  -1.842   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      36.533  -4.152   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0      31.198 -10.312   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      33.865  -8.772   0.000  0.00  0.00           H+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   23                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

Download
3D PDB for NP0340133 (C20:1 c5)
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SMILES for NP0340133 (C20:1 c5)
[H]\C(CCCCCCCCCCCCCC)=C(/[H])CCCC(O)=O
Download
INCHI for NP0340133 (C20:1 c5)
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h15-16H,2-14,17-19H2,1H3,(H,21,22)/b16-15-
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Synonyms
ValueSource
5Z-EicosenoateGenerator
Chemical FormulaC20H38O2
Average Mass310.5220 Da
Monoisotopic Mass310.28718 Da
IUPAC Name(5Z)-icos-5-enoic acid
Traditional Name(5Z)-icos-5-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCCCCCCCC)=C(/[H])CCCC(O)=O
InChI Identifier
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h15-16H,2-14,17-19H2,1H3,(H,21,22)/b16-15-
InChI KeyFPAQLJHSZVFKES-NXVVXOECSA-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 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
logP8.48ALOGPS
logP7.67ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)4.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity96.6 m³·mol⁻¹ChemAxon
Polarizability41.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5312522  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References