Hmdb loader

Showing metabocard for di-homo-gamma-linolenate (HMDB0304332)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:58:42 UTC
Update Date2021-09-24 08:58:42 UTC
HMDB IDHMDB0304332
Secondary Accession NumbersNone
Metabolite Identification
Common Namedi-homo-gamma-linolenate
Description Di-homo-gamma-linolenate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Di-homo-gamma-linolenate can be found in a number of food items such as shiitake, boysenberry, jute, and cocoa bean, which makes di-homo-gamma-linolenate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304332 (di-homo-gamma-linolenate)


  Mrv1533005141521442D          

 22 21  0  0  0  0            999 V2000
   -2.0033    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  5  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
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  1  22  -1
M  END
Download

3D MOL for HMDB0304332 (di-homo-gamma-linolenate)

HMDB0304332
     RDKit          3D
di-homo-gamma-linolenate
 55 54  0  0  0  0  0  0  0  0999 V2000
    6.9573   -0.9762   -2.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8902   -1.4568   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4819   -0.3703    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    0.1719   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    1.2812    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    0.7284    2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    0.6853    2.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    1.1932    2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    0.0537    2.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -0.3771    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    0.1619    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    0.6424   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916    0.5411    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    1.0372    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -0.1618    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986    0.1680   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0828   -1.0861   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5215   -1.0494   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9294   -0.6995   -1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5101    0.6426   -2.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9579    0.9065   -3.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7168    1.6992   -1.2474 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.0646   -1.2328   -2.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -1.3918   -2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869    0.1432   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8855   -1.8450   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834   -2.3025   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4268   -0.8834    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.3872    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -0.6097   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074    0.6772   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    1.8092    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659    2.0282    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458    0.3304    2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    0.2445    3.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    1.9246    3.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    1.7850    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -0.4304    3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141   -1.2505    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.6218   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    1.0006   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    1.0625   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    0.1240    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    1.4593   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373    1.8352    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719   -0.4995    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045   -1.0050   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6881    1.0116    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354    0.4772   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138   -1.4639    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994   -1.9238   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0098   -0.3498    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9447   -2.0574   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0635   -0.6918   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6593   -1.4761   -2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
M  CHG  1  22  -1
M  END
Download

3D SDF for HMDB0304332 (di-homo-gamma-linolenate)


  Mrv1533005141521442D          

 22 21  0  0  0  0            999 V2000
   -2.0033    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  5  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
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  1  22  -1
M  END
> <DATABASE_ID>
HMDB0304332

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CCC=CCC=CCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/p-1

> <INCHI_KEY>
HOBAELRKJCKHQD-UHFFFAOYSA-M

> <FORMULA>
C20H33O2

> <MOLECULAR_WEIGHT>
305.483

> <EXACT_MASS>
305.248603883

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.14932571940194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
icosa-8,11,14-trienoate

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
6.9490924676666666

> <ALOGPS_LOGS>
-7.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885823686047827

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
109.6745

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,11,14-eicosatrienoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304332 (di-homo-gamma-linolenate)

HMDB0304332
     RDKit          3D
di-homo-gamma-linolenate
 55 54  0  0  0  0  0  0  0  0999 V2000
    6.9573   -0.9762   -2.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8902   -1.4568   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4819   -0.3703    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    0.1719   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    1.2812    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    0.7284    2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    0.6853    2.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    1.1932    2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    0.0537    2.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -0.3771    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    0.1619    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    0.6424   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916    0.5411    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    1.0372    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -0.1618    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986    0.1680   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0828   -1.0861   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5215   -1.0494   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9294   -0.6995   -1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5101    0.6426   -2.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9579    0.9065   -3.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7168    1.6992   -1.2474 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.0646   -1.2328   -2.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -1.3918   -2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869    0.1432   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8855   -1.8450   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834   -2.3025   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4268   -0.8834    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.3872    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -0.6097   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074    0.6772   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348    1.8092    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659    2.0282    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458    0.3304    2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    0.2445    3.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    1.9246    3.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    1.7850    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -0.4304    3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141   -1.2505    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.6218   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    1.0006   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    1.0625   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    0.1240    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    1.4593   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373    1.8352    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719   -0.4995    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045   -1.0050   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6881    1.0116    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354    0.4772   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138   -1.4639    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994   -1.9238   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0098   -0.3498    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9447   -2.0574   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0635   -0.6918   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6593   -1.4761   -2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
M  CHG  1  22  -1
M  END
Download

PDB for HMDB0304332 (di-homo-gamma-linolenate)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -3.739   7.081   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.406   6.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.406   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.072   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.072   2.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.262   1.691   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.262   0.151   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.595  -0.619   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.929   0.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.263  -0.619   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.596   0.151   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.596   1.691   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.930   2.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O-1
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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END
Download

3D PDB for HMDB0304332 (di-homo-gamma-linolenate)

COMPND    HMDB0304332
HETATM    1  C1  UNL     1       6.957  -0.976  -2.374  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.890  -1.457  -0.960  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.482  -0.370   0.019  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.132   0.172  -0.310  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.721   1.281   0.656  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.693   0.728   2.010  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.651   0.685   2.773  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.328   1.193   2.383  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.375   0.054   2.442  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.703  -0.377   1.431  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.751   0.162   0.066  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.611   0.642  -0.312  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.592   0.541   0.562  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.954   1.037   0.140  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.863  -0.162   0.238  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.299   0.168  -0.167  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.083  -1.086  -0.025  1.00  0.00           C  
HETATM   18  C18 UNL     1      -7.521  -1.049  -0.353  1.00  0.00           C  
HETATM   19  C19 UNL     1      -7.929  -0.700  -1.731  1.00  0.00           C  
HETATM   20  C20 UNL     1      -7.510   0.643  -2.122  1.00  0.00           C  
HETATM   21  O1  UNL     1      -6.958   0.906  -3.238  1.00  0.00           O  
HETATM   22  O2  UNL     1      -7.717   1.699  -1.247  1.00  0.00           O1-
HETATM   23  H1  UNL     1       6.065  -1.233  -2.981  1.00  0.00           H  
HETATM   24  H2  UNL     1       7.867  -1.392  -2.851  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.087   0.143  -2.423  1.00  0.00           H  
HETATM   26  H4  UNL     1       7.885  -1.845  -0.670  1.00  0.00           H  
HETATM   27  H5  UNL     1       6.183  -2.303  -0.919  1.00  0.00           H  
HETATM   28  H6  UNL     1       6.427  -0.883   1.025  1.00  0.00           H  
HETATM   29  H7  UNL     1       7.263   0.387   0.098  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.375  -0.610  -0.288  1.00  0.00           H  
HETATM   31  H9  UNL     1       5.207   0.677  -1.309  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.835   1.809   0.311  1.00  0.00           H  
HETATM   33  H11 UNL     1       5.566   2.028   0.596  1.00  0.00           H  
HETATM   34  H12 UNL     1       5.646   0.330   2.392  1.00  0.00           H  
HETATM   35  H13 UNL     1       3.743   0.245   3.780  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.044   1.925   3.219  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.279   1.785   1.470  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.264  -0.430   3.444  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.014  -1.251   1.575  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.085  -0.622  -0.676  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.439   1.001  -0.075  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.755   1.062  -1.298  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.444   0.124   1.552  1.00  0.00           H  
HETATM   44  H22 UNL     1      -2.897   1.459  -0.861  1.00  0.00           H  
HETATM   45  H23 UNL     1      -3.237   1.835   0.837  1.00  0.00           H  
HETATM   46  H24 UNL     1      -3.872  -0.499   1.295  1.00  0.00           H  
HETATM   47  H25 UNL     1      -3.504  -1.005  -0.379  1.00  0.00           H  
HETATM   48  H26 UNL     1      -5.688   1.012   0.417  1.00  0.00           H  
HETATM   49  H27 UNL     1      -5.235   0.477  -1.225  1.00  0.00           H  
HETATM   50  H28 UNL     1      -6.014  -1.464   1.047  1.00  0.00           H  
HETATM   51  H29 UNL     1      -5.599  -1.924  -0.600  1.00  0.00           H  
HETATM   52  H30 UNL     1      -8.010  -0.350   0.402  1.00  0.00           H  
HETATM   53  H31 UNL     1      -7.945  -2.057  -0.035  1.00  0.00           H  
HETATM   54  H32 UNL     1      -9.063  -0.692  -1.751  1.00  0.00           H  
HETATM   55  H33 UNL     1      -7.659  -1.476  -2.484  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7    7   34
CONECT    7    8   35
CONECT    8    9   36   37
CONECT    9   10   10   38
CONECT   10   11   39
CONECT   11   12   40   41
CONECT   12   13   13   42
CONECT   13   14   43
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   21   21   22
END
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SMILES for HMDB0304332 (di-homo-gamma-linolenate)

CCCCCC=CCC=CCC=CCCCCCCC([O-])=O
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INCHI for HMDB0304332 (di-homo-gamma-linolenate)

InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Icosa-8,11,14-trienoic acidGenerator
Di-homo-γ-linolenic acidGenerator
Chemical FormulaC20H33O2
Average Molecular Weight305.483
Monoisotopic Molecular Weight305.248603883
IUPAC Nameicosa-8,11,14-trienoate
Traditional Name8,11,14-eicosatrienoate
CAS Registry NumberNot Available
SMILES
CCCCCC=CCC=CCC=CCCCCCCC([O-])=O
InChI Identifier
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/p-1
InChI KeyHOBAELRKJCKHQD-UHFFFAOYSA-M
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
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot 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
logP7.05ALOGPS
logP6.95ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)4.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity109.67 m³·mol⁻¹ChemAxon
Polarizability38.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+183.87432859911
AllCCS[M+H-H2O]+180.93332859911
AllCCS[M+Na]+187.38232859911
AllCCS[M+NH4]+186.59932859911
AllCCS[M-H]-183.86232859911
AllCCS[M+Na-2H]-185.62932859911
AllCCS[M+HCOO]-187.72632859911
DeepCCS[M+H]+180.77430932474
DeepCCS[M-H]-176.96330932474
DeepCCS[M-2H]-213.29930932474
DeepCCS[M+Na]+189.58930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - di-homo-gamma-linolenate 10V, Negative-QTOFsplash10-0a4i-0059000000-1d745a4f780d4c5695042019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - di-homo-gamma-linolenate 20V, Negative-QTOFsplash10-0bt9-0096000000-0852d04ee4baf7f676f32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - di-homo-gamma-linolenate 40V, Negative-QTOFsplash10-0bt9-3390000000-6e8c1ef9592272baaddd2019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030816
KNApSAcK IDNot Available
Chemspider ID20483633
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20982156
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 ReferencesNot Available