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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2014-04-11 22:16:35 UTC

Update Date

2019-07-23 07:16:54 UTC

HMDB ID

HMDB0061645

Secondary Accession Numbers

HMDB61645

Metabolite Identification

Common Name

3,4-Dimethyl-5-pentyl-2-furannonanoic acid

Description

3,4-dimethyl-5-pentyl-2-furannonanoic acid is a furan fatty acid (F-acid). F-acids are heterocyclic fatty acids containing a central furan moiety with a carboxylalkyl chain (mostly 7, 9, 11, or 13 carbons) in the 2-position and an alkyl chain (mostly 3 or 5 carbons) in the 5-position. Despite being found in low concentrations in food lipids, they are excellent antixoxidants and radical scavengers. This allows them to play an important role in preventing lipid peroxidation and protecting polyunsaturated fatty acids. They are often incorporated into phospholipids and cholesterol esters of fish and other marine organisms. 3,4-dimethyl-5-pentyl-2-furannonanoic acid, in particular, can be described by the shorthand notation 9D5. This refers to its 9-carbon carboxyalkyl moiety, the dimethyl substitutions in the 3- and 4-positions of its furan moiety, and its 5-carbon alkyl moiety.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0061645
     RDKit          3D
3,4-Dimethyl-5-pentyl-2-furannonanoic acid
 57 57  0  0  0  0  0  0  0  0999 V2000
    6.9037   -2.2303   -2.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920   -1.8492   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3447   -0.3747   -1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    0.0173   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176   -0.2709    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    0.1369    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716   -0.5915    1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    0.1024    2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -0.4868    2.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386   -0.3664    1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -1.0232    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503   -0.9318   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    0.4829   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678    0.5875   -1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623   -0.0567   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6965    0.0471   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8210   -0.6015   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6652   -1.1208    0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1074   -0.6692   -1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    1.4157    2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416    2.5538    2.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    1.4484    1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    2.6778    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8543   -1.8092   -3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7204   -1.7274   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141   -3.3288   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369   -2.4288   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319   -2.1039   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911   -0.1680   -2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1903    0.1851   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    1.0684   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -0.5942   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -1.3956    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    0.1214    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -1.5659    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -0.0734    3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103   -0.9927    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    0.6336    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -2.1190    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -0.6834   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -1.5770   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867   -1.3532    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    1.0733    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.9281   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938    0.1374   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792    1.6642   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827    0.4738    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001   -1.1112   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5427   -0.5265   -2.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9719    1.0665   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9028   -0.2766   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    2.2423    3.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    3.1483    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    3.2405    3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    2.4203    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    3.0735    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    3.4607    1.8843 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  8 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  6  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
M  END

  Mrv0541 04111415162D          

 23 23  0  0  0  0            999 V2000
   -0.1488   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633   -6.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -7.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677   -5.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546   -4.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -5.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5102   -4.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871   -5.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351   -6.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076   -6.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432   -6.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637   -6.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8992   -7.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7197   -7.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061645

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=C(C)C(C)=C(CCCCCCCCC(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O3/c1-4-5-10-13-18-16(2)17(3)19(23-18)14-11-8-6-7-9-12-15-20(21)22/h4-15H2,1-3H3,(H,21,22)

> <INCHI_KEY>
GGNZKBPHAMNUOU-UHFFFAOYSA-N

> <FORMULA>
C20H34O3

> <MOLECULAR_WEIGHT>
322.4822

> <EXACT_MASS>
322.250794954

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.38636106229589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoic acid

> <ALOGPS_LOGP>
6.35

> <JCHEM_LOGP>
6.709946435999999

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.873373378182316

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0535612714929488

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
95.6766

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061645
     RDKit          3D
3,4-Dimethyl-5-pentyl-2-furannonanoic acid
 57 57  0  0  0  0  0  0  0  0999 V2000
    6.9037   -2.2303   -2.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920   -1.8492   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3447   -0.3747   -1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    0.0173   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176   -0.2709    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    0.1369    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716   -0.5915    1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    0.1024    2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -0.4868    2.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386   -0.3664    1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -1.0232    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503   -0.9318   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    0.4829   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678    0.5875   -1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623   -0.0567   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6965    0.0471   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8210   -0.6015   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6652   -1.1208    0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1074   -0.6692   -1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    1.4157    2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416    2.5538    2.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    1.4484    1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    2.6778    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8543   -1.8092   -3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7204   -1.7274   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141   -3.3288   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369   -2.4288   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319   -2.1039   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911   -0.1680   -2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1903    0.1851   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    1.0684   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -0.5942   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -1.3956    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    0.1214    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -1.5659    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -0.0734    3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103   -0.9927    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    0.6336    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -2.1190    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -0.6834   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -1.5770   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867   -1.3532    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    1.0733    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.9281   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938    0.1374   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792    1.6642   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827    0.4738    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001   -1.1112   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5427   -0.5265   -2.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9719    1.0665   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9028   -0.2766   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    2.2423    3.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    3.1483    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    3.2405    3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    2.4203    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    3.0735    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    3.4607    1.8843 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  8 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  6  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
M  END

HEADER    PROTEIN                                 11-APR-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-APR-14         0                                  
HETATM    1  C   UNK     0      -0.278 -12.377   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.611 -11.607   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -0.278 -13.917   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.056 -11.607   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.390 -12.377   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.723 -11.607   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.057 -12.377   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.391 -11.607   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.724 -12.377   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.058 -11.607   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.392 -12.377   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.725 -11.607   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.886 -10.075   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.742  -9.045   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.393  -9.755   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.019  -8.348   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.163 -11.089   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.132 -12.233   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.694 -11.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.321 -12.657   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.852 -12.817   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.479 -14.224   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.010 -14.385   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    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   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   12                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0061645
HETATM    1  C1  UNL     1       6.904  -2.230  -2.194  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.592  -1.849  -1.494  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.345  -0.375  -1.681  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.056   0.017  -1.022  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.118  -0.271   0.436  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.839   0.137   1.136  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.872  -0.591   1.571  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.909   0.102   2.134  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.291  -0.487   2.701  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.539  -0.366   1.893  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.419  -1.023   0.537  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.650  -0.932  -0.309  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.027   0.483  -0.600  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.268   0.587  -1.463  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.462  -0.057  -0.790  1.00  0.00           C  
HETATM   16  C15 UNL     1      -6.696   0.047  -1.646  1.00  0.00           C  
HETATM   17  C16 UNL     1      -7.821  -0.601  -0.928  1.00  0.00           C  
HETATM   18  O2  UNL     1      -7.665  -1.121   0.202  1.00  0.00           O  
HETATM   19  O3  UNL     1      -9.107  -0.669  -1.466  1.00  0.00           O  
HETATM   20  C17 UNL     1       1.322   1.416   2.041  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.542   2.554   2.550  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.548   1.448   1.408  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.351   2.678   1.105  1.00  0.00           C  
HETATM   24  H1  UNL     1       6.854  -1.809  -3.198  1.00  0.00           H  
HETATM   25  H2  UNL     1       7.720  -1.727  -1.619  1.00  0.00           H  
HETATM   26  H3  UNL     1       7.014  -3.329  -2.183  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.737  -2.429  -1.889  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.732  -2.104  -0.404  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.291  -0.168  -2.770  1.00  0.00           H  
HETATM   30  H7  UNL     1       6.190   0.185  -1.216  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.763   1.068  -1.254  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.258  -0.594  -1.542  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.161  -1.396   0.555  1.00  0.00           H  
HETATM   34  H11 UNL     1       5.012   0.121   0.936  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.117  -1.566   2.879  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.541  -0.073   3.725  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.310  -0.993   2.444  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.980   0.634   1.887  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.245  -2.119   0.725  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.513  -0.683  -0.010  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.613  -1.577  -1.200  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.487  -1.353   0.328  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.126   1.073   0.312  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.196   0.928  -1.211  1.00  0.00           H  
HETATM   45  H22 UNL     1      -4.094   0.137  -2.453  1.00  0.00           H  
HETATM   46  H23 UNL     1      -4.479   1.664  -1.616  1.00  0.00           H  
HETATM   47  H24 UNL     1      -5.683   0.474   0.159  1.00  0.00           H  
HETATM   48  H25 UNL     1      -5.300  -1.111  -0.565  1.00  0.00           H  
HETATM   49  H26 UNL     1      -6.543  -0.527  -2.581  1.00  0.00           H  
HETATM   50  H27 UNL     1      -6.972   1.067  -1.916  1.00  0.00           H  
HETATM   51  H28 UNL     1      -9.903  -0.277  -0.984  1.00  0.00           H  
HETATM   52  H29 UNL     1      -0.155   2.242   3.383  1.00  0.00           H  
HETATM   53  H30 UNL     1       0.049   3.148   1.780  1.00  0.00           H  
HETATM   54  H31 UNL     1       1.262   3.241   3.050  1.00  0.00           H  
HETATM   55  H32 UNL     1       4.426   2.420   1.188  1.00  0.00           H  
HETATM   56  H33 UNL     1       3.163   3.074   0.106  1.00  0.00           H  
HETATM   57  H34 UNL     1       3.174   3.461   1.884  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   22   22
CONECT    7    8
CONECT    8    9   20   20
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18   18   19
CONECT   19   51
CONECT   20   21   22
CONECT   21   52   53   54
CONECT   22   23
CONECT   23   55   56   57
END

HMDB0061645
     RDKit          3D
3,4-Dimethyl-5-pentyl-2-furannonanoic acid
 57 57  0  0  0  0  0  0  0  0999 V2000
    6.9037   -2.2303   -2.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920   -1.8492   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3447   -0.3747   -1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    0.0173   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176   -0.2709    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    0.1369    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716   -0.5915    1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    0.1024    2.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -0.4868    2.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386   -0.3664    1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -1.0232    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503   -0.9318   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    0.4829   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678    0.5875   -1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623   -0.0567   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6965    0.0471   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8210   -0.6015   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6652   -1.1208    0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1074   -0.6692   -1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    1.4157    2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416    2.5538    2.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    1.4484    1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    2.6778    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8543   -1.8092   -3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7204   -1.7274   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141   -3.3288   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369   -2.4288   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319   -2.1039   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911   -0.1680   -2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1903    0.1851   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    1.0684   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -0.5942   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -1.3956    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    0.1214    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -1.5659    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -0.0734    3.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103   -0.9927    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    0.6336    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -2.1190    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -0.6834   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -1.5770   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867   -1.3532    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    1.0733    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.9281   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938    0.1374   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792    1.6642   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827    0.4738    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001   -1.1112   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5427   -0.5265   -2.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9719    1.0665   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9028   -0.2766   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    2.2423    3.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    3.1483    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    3.2405    3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    2.4203    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    3.0735    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    3.4607    1.8843 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  8 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  6  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-Dimethyl-5-pentyl-2-furannonanoate	Generator
9D5	HMDB
DiMe(9,5)	HMDB
F3 acid	HMDB
9-(3,4-Dimethyl-5-pentyl-2-furyl)nonanoic acid	HMDB
10,13-Epoxy-11,12-dimethyl-10,12-octadecadienoic acid	HMDB
10,13-Epoxy-11,12-dimethyloctadeca-10,12-dienoic acid	HMDB
9-(3,4-Dimethyl-5-pentylfuran-2-yl)nonanoic acid	HMDB
3,4-dimethyl-5-pentyl-2-furannonanoic acid	SMPDB
9-(3,4-Dimethyl-5-pentylfuran-2-yl)-nonanoate	Generator

Chemical Formula

C₂₀H₃₄O₃

Average Molecular Weight

322.4822

Monoisotopic Molecular Weight

322.250794954

IUPAC Name

9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoic acid

Traditional Name

9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoic acid

CAS Registry Number

57818-40-3

SMILES

CCCCCC1=C(C)C(C)=C(CCCCCCCCC(O)=O)O1

InChI Identifier

InChI=1S/C20H34O3/c1-4-5-10-13-18-16(2)17(3)19(23-18)14-11-8-6-7-9-12-15-20(21)22/h4-15H2,1-3H3,(H,21,22)

InChI Key

GGNZKBPHAMNUOU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Furanoid fatty acids

Alternative Parents

Substituents

Furanoid fatty acid
Medium-chain fatty acid
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Heterocyclic fatty acids (LMFA01150003 )

Ontology

Not Available

Exogenous (HMDB: HMDB0061645)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.003 g/L	ALOGPS
logP	6.35	ALOGPS
logP	6.71	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.87	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.44 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	95.68 m³·mol⁻¹	ChemAxon
Polarizability	41.39 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	182.649	31661259
DarkChem	[M-H]-	181.558	31661259
DeepCCS	[M+H]+	191.601	30932474
DeepCCS	[M-H]-	189.243	30932474
DeepCCS	[M-2H]-	222.198	30932474
DeepCCS	[M+Na]+	197.888	30932474
AllCCS	[M+H]+	188.6	32859911
AllCCS	[M+H-H2O]+	185.8	32859911
AllCCS	[M+NH4]+	191.3	32859911
AllCCS	[M+Na]+	192.1	32859911
AllCCS	[M-H]-	189.1	32859911
AllCCS	[M+Na-2H]-	190.7	32859911
AllCCS	[M+HCOO]-	192.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dimethyl-5-pentyl-2-furannonanoic acid	CCCCCC1=C(C)C(C)=C(CCCCCCCCC(O)=O)O1	3500.4	Standard polar	33892256
3,4-Dimethyl-5-pentyl-2-furannonanoic acid	CCCCCC1=C(C)C(C)=C(CCCCCCCCC(O)=O)O1	2337.2	Standard non polar	33892256
3,4-Dimethyl-5-pentyl-2-furannonanoic acid	CCCCCC1=C(C)C(C)=C(CCCCCCCCC(O)=O)O1	2422.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dimethyl-5-pentyl-2-furannonanoic acid,1TMS,isomer #1	CCCCCC1=C(C)C(C)=C(CCCCCCCCC(=O)O[Si](C)(C)C)O1	2506.6	Semi standard non polar	33892256
3,4-Dimethyl-5-pentyl-2-furannonanoic acid,1TBDMS,isomer #1	CCCCCC1=C(C)C(C)=C(CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O1	2755.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furannonanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5390000000-721c0facc48b124eeff0	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furannonanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-004r-9474000000-135fef5ccb5be3d34034	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furannonanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furannonanoic acid 10V, Positive-QTOF	splash10-0a4i-0039000000-dd3f71a7c4c3f8cd9567	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furannonanoic acid 20V, Positive-QTOF	splash10-0a4i-7694000000-1b940e2bd9461254bd63	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furannonanoic acid 40V, Positive-QTOF	splash10-0aou-9530000000-c6f9e88297860c4116c9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furannonanoic acid 10V, Negative-QTOF	splash10-00di-0019000000-8337939689d79537cfea	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furannonanoic acid 20V, Negative-QTOF	splash10-0fi0-1469000000-dfe28cbf622d735084e1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furannonanoic acid 40V, Negative-QTOF	splash10-0ab9-8960000000-65529285e74ce9d24ce0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furannonanoic acid 10V, Negative-QTOF	splash10-00di-0009000000-ddd24103f37f0e647bf1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furannonanoic acid 20V, Negative-QTOF	splash10-0fk9-0039000000-64169bb84602bbb5981b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furannonanoic acid 40V, Negative-QTOF	splash10-002o-2981000000-909eb87d55c8444bd84e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furannonanoic acid 10V, Positive-QTOF	splash10-05g0-0259000000-5513700ce572b582e554	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furannonanoic acid 20V, Positive-QTOF	splash10-05dr-3942000000-6d4476128f6c9687f83b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furannonanoic acid 40V, Positive-QTOF	splash10-0ac3-9400000000-7040cd0fa82a25a3010a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13963865

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Spiteller G: Furan fatty acids: occurrence, synthesis, and reactions. Are furan fatty acids responsible for the cardioprotective effects of a fish diet? Lipids. 2005 Aug;40(8):755-71. [PubMed:16296395 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
The AOCS Lipid Library [Link]

Showing metabocard for 3,4-Dimethyl-5-pentyl-2-furannonanoic acid (HMDB0061645)

MOL for HMDB0061645 (3,4-Dimethyl-5-pentyl-2-furannonanoic acid)

3D MOL for HMDB0061645 (3,4-Dimethyl-5-pentyl-2-furannonanoic acid)

3D SDF for HMDB0061645 (3,4-Dimethyl-5-pentyl-2-furannonanoic acid)

3D-SDF for HMDB0061645 (3,4-Dimethyl-5-pentyl-2-furannonanoic acid)

PDB for HMDB0061645 (3,4-Dimethyl-5-pentyl-2-furannonanoic acid)

3D PDB for HMDB0061645 (3,4-Dimethyl-5-pentyl-2-furannonanoic acid)

SMILES for HMDB0061645 (3,4-Dimethyl-5-pentyl-2-furannonanoic acid)

INCHI for HMDB0061645 (3,4-Dimethyl-5-pentyl-2-furannonanoic acid)

Structure for HMDB0061645 (3,4-Dimethyl-5-pentyl-2-furannonanoic acid)

3D Structure for HMDB0061645 (3,4-Dimethyl-5-pentyl-2-furannonanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra