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Showing metabocard for Heneicosapentaenoic acid (HMDB0341326)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:26:10 UTC
Update Date2022-09-22 18:34:48 UTC
HMDB IDHMDB0341326
Secondary Accession NumbersNone
Metabolite Identification
Common NameHeneicosapentaenoic acid
DescriptionBased on a literature review very few articles have been published on (6Z,12Z)-henicosa-6,9,12,15,18-pentaenoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341326 (Heneicosapentaenoic acid)


  Mrv1652309092223042D          

 33 32  0  0  0  0            999 V2000
    5.3329    5.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    4.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    5.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  4  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
Download

3D MOL for HMDB0341326 (Heneicosapentaenoic acid)

Download
3D SDF for HMDB0341326 (Heneicosapentaenoic acid)

  Mrv1652309092223042D          

 33 32  0  0  0  0            999 V2000
    5.3329    5.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    4.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    5.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  4  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341326

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(CC)=C([H])CC([H])=C([H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-20H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12?,16-15-

> <INCHI_KEY>
OQOCQFSPEWCSDO-SDBVEELUSA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.485

> <EXACT_MASS>
316.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.8900299544254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoic acid

> <JCHEM_LOGP>
6.669817819333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.922492763245736

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
105.6716

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0341326 (Heneicosapentaenoic acid)
Download
PDB for HMDB0341326 (Heneicosapentaenoic acid)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  H   UNK     0       9.955  10.367   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      11.288   9.597   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.622  10.367   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.622  11.907   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.288   8.057   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      11.288   6.517   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      12.622   7.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.622   5.747   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      13.956   4.977   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      11.288   4.977   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       9.955   4.207   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       9.955   5.747   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.955   7.287   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       9.955   8.827   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       8.621   8.057   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       7.851   9.391   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       7.287   7.287   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.287   5.747   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       8.621   4.977   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       5.954   4.977   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       4.620   4.207   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       4.620   5.747   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       1.953   5.747   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       1.953   2.667   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

Download
3D PDB for HMDB0341326 (Heneicosapentaenoic acid)
Download
SMILES for HMDB0341326 (Heneicosapentaenoic acid)
[H]C(CC)=C([H])CC([H])=C([H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])CCCCC(O)=O
Download
INCHI for HMDB0341326 (Heneicosapentaenoic acid)
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-20H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12?,16-15-
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(6Z,12Z)-Henicosa-6,9,12,15,18-pentaenoateGenerator
Chemical FormulaC21H32O2
Average Molecular Weight316.485
Monoisotopic Molecular Weight316.24023027
IUPAC Name(6Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoic acid
Traditional Name(6Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoic acid
CAS Registry NumberNot Available
SMILES
[H]C(CC)=C([H])CC([H])=C([H])C\C([H])=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])CCCCC(O)=O
InChI Identifier
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-20H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12?,16-15-
InChI KeyOQOCQFSPEWCSDO-SDBVEELUSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.67ChemAxon
pKa (Strongest Acidic)4.92ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity105.67 m³·mol⁻¹ChemAxon
Polarizability37.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Retention Times 
Not Available
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920  ]