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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2014-04-11 22:16:38 UTC

Update Date

2019-07-23 07:16:54 UTC

HMDB ID

HMDB0061646

Secondary Accession Numbers

HMDB61646

Metabolite Identification

Common Name

3-Methyl-5-propyl-2-furanundecanoic acid

Description

3-methyl-5-propyl-2-furanundecanoic 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-methyl-5-propyl-2-furanundecanoic acid, in particular, can be described by the shorthand notation 11M3. This refers to its 11-carbon carboxyalkyl moiety, the methyl substitution in the 3-position of its furan moiety, and its 3-carbon alkyl moiety.

Structure

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

HMDB0061646
     RDKit          3D
3-Methyl-5-propyl-2-furanundecanoic acid
 54 54  0  0  0  0  0  0  0  0999 V2000
   -8.2543    2.2509    1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2882    1.2502    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8673    1.6144    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    0.6288    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505   -0.4489   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775   -1.1092   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -2.3259   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827   -0.4017    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -0.7644    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327   -0.3641   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266   -0.7606   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -0.1093   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -0.5087   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -0.1355   -1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751   -0.5569   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838   -0.1821   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191   -0.6966    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1518   -0.2206    1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2339    1.2339    1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2807    1.6828    2.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185    2.1651    1.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040    0.5899    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1256    1.6983    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8006    2.8456    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5723    2.9632    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3448    1.2352   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5231    0.2195    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5952    2.6123    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8318    1.5587    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2448   -0.7385   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -2.8520   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450   -3.0200   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843   -2.0582   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -1.8381    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   -0.2143    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    0.7269   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.9289   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -1.8587   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728   -0.5597   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    0.9927   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -0.4224    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -1.5459    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    0.1144    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    1.0075   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328   -0.4655   -2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -0.3119   -2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182   -1.7151   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9479    0.9532   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8537   -0.5161   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   -1.8248    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419   -0.5581    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319   -0.6539    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0575   -0.7023    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2175    3.0253    1.7388 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  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  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  8 22  1  0
 22  4  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
  5 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 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
 21 54  1  0
M  END


  Mrv0541 04111415162D          

 23 23  0  0  0  0            999 V2000
   -0.4459   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -7.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995   -6.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8864   -6.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065   -6.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6420   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190   -7.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669   -7.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5395   -7.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8750   -8.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6955   -8.2643    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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061646

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1=C(CCC)OC(CCCCCCCCCCC(O)=O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O3/c1-3-12-17-15-16(2)18(22-17)13-10-8-6-4-5-7-9-11-14-19(20)21/h15H,3-14H2,1-2H3,(H,20,21)

> <INCHI_KEY>
XZOBJEOEOJXQBF-UHFFFAOYSA-N

> <FORMULA>
C19H32O3

> <MOLECULAR_WEIGHT>
308.4556

> <EXACT_MASS>
308.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.19237468246639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(3-methyl-5-propylfuran-2-yl)undecanoic acid

> <ALOGPS_LOGP>
6.31

> <JCHEM_LOGP>
6.196525046666666

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019755005372

> <JCHEM_PKA_STRONGEST_BASIC>
-1.686735091443171

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
90.6354

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(3-methyl-5-propylfuran-2-yl)undecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061646
     RDKit          3D
3-Methyl-5-propyl-2-furanundecanoic acid
 54 54  0  0  0  0  0  0  0  0999 V2000
   -8.2543    2.2509    1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2882    1.2502    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8673    1.6144    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    0.6288    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505   -0.4489   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775   -1.1092   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -2.3259   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827   -0.4017    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -0.7644    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327   -0.3641   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266   -0.7606   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -0.1093   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -0.5087   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -0.1355   -1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751   -0.5569   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838   -0.1821   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191   -0.6966    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1518   -0.2206    1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2339    1.2339    1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2807    1.6828    2.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185    2.1651    1.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040    0.5899    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1256    1.6983    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8006    2.8456    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5723    2.9632    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3448    1.2352   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5231    0.2195    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5952    2.6123    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8318    1.5587    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2448   -0.7385   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -2.8520   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450   -3.0200   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843   -2.0582   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -1.8381    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   -0.2143    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    0.7269   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.9289   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -1.8587   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728   -0.5597   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    0.9927   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -0.4224    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -1.5459    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    0.1144    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    1.0075   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328   -0.4655   -2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -0.3119   -2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182   -1.7151   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9479    0.9532   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8537   -0.5161   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   -1.8248    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419   -0.5581    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319   -0.6539    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0575   -0.7023    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2175    3.0253    1.7388 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  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  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  8 22  1  0
 22  4  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
  5 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 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
 21 54  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      -0.832 -14.986   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.166 -14.216   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -0.832 -16.526   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.501 -14.216   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.835 -14.986   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.169 -14.216   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.502 -14.986   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.836 -14.216   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.170 -14.986   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.503 -14.216   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.837 -14.986   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.171 -14.216   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.504 -14.986   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.838 -14.216   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.999 -12.684   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.855 -11.654   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.505 -12.364   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      16.132 -10.957   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      16.275 -13.698   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.245 -14.842   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.807 -13.859   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.433 -15.266   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.965 -15.427   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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   14                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0061646
HETATM    1  C1  UNL     1      -8.254   2.251   1.497  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.288   1.250   0.905  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.867   1.614   1.354  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.905   0.629   0.771  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.250  -0.449  -0.051  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.077  -1.109  -0.372  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.901  -2.326  -1.224  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.083  -0.402   0.269  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.620  -0.764   0.201  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.033  -0.364  -1.108  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.427  -0.761  -1.142  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.223  -0.109  -0.065  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.710  -0.509  -0.078  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.384  -0.136  -1.333  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.775  -0.557  -1.529  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.884  -0.182  -0.642  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.919  -0.697   0.735  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.152  -0.221   1.506  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.234   1.234   1.643  1.00  0.00           C  
HETATM   20  O1  UNL     1       8.281   1.683   2.204  1.00  0.00           O  
HETATM   21  O2  UNL     1       6.319   2.165   1.239  1.00  0.00           O  
HETATM   22  O3  UNL     1      -3.604   0.590   0.915  1.00  0.00           O  
HETATM   23  H1  UNL     1      -9.126   1.698   1.917  1.00  0.00           H  
HETATM   24  H2  UNL     1      -7.801   2.846   2.321  1.00  0.00           H  
HETATM   25  H3  UNL     1      -8.572   2.963   0.701  1.00  0.00           H  
HETATM   26  H4  UNL     1      -7.345   1.235  -0.205  1.00  0.00           H  
HETATM   27  H5  UNL     1      -7.523   0.220   1.241  1.00  0.00           H  
HETATM   28  H6  UNL     1      -5.595   2.612   0.979  1.00  0.00           H  
HETATM   29  H7  UNL     1      -5.832   1.559   2.457  1.00  0.00           H  
HETATM   30  H8  UNL     1      -6.245  -0.738  -0.390  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.967  -2.852  -0.944  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.745  -3.020  -1.001  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.884  -2.058  -2.301  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.457  -1.838   0.363  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.117  -0.214   1.025  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.146   0.727  -1.309  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.527  -0.929  -1.943  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.454  -1.859  -0.970  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.773  -0.560  -2.171  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.190   0.993  -0.198  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.870  -0.422   0.938  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.791  -1.546   0.226  1.00  0.00           H  
HETATM   43  H21 UNL     1       3.186   0.114   0.754  1.00  0.00           H  
HETATM   44  H22 UNL     1       3.375   1.007  -1.472  1.00  0.00           H  
HETATM   45  H23 UNL     1       2.733  -0.465  -2.222  1.00  0.00           H  
HETATM   46  H24 UNL     1       5.114  -0.312  -2.604  1.00  0.00           H  
HETATM   47  H25 UNL     1       4.718  -1.715  -1.629  1.00  0.00           H  
HETATM   48  H26 UNL     1       5.948   0.953  -0.676  1.00  0.00           H  
HETATM   49  H27 UNL     1       6.854  -0.516  -1.173  1.00  0.00           H  
HETATM   50  H28 UNL     1       6.105  -1.825   0.652  1.00  0.00           H  
HETATM   51  H29 UNL     1       5.042  -0.558   1.336  1.00  0.00           H  
HETATM   52  H30 UNL     1       8.032  -0.654   1.032  1.00  0.00           H  
HETATM   53  H31 UNL     1       7.057  -0.702   2.519  1.00  0.00           H  
HETATM   54  H32 UNL     1       6.218   3.025   1.739  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5    5   22
CONECT    5    6   30
CONECT    6    7    8    8
CONECT    7   31   32   33
CONECT    8    9   22
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   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   20   21
CONECT   21   54
END

HMDB0061646
     RDKit          3D
3-Methyl-5-propyl-2-furanundecanoic acid
 54 54  0  0  0  0  0  0  0  0999 V2000
   -8.2543    2.2509    1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2882    1.2502    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8673    1.6144    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049    0.6288    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505   -0.4489   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0775   -1.1092   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -2.3259   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827   -0.4017    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -0.7644    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327   -0.3641   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266   -0.7606   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -0.1093   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -0.5087   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -0.1355   -1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751   -0.5569   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838   -0.1821   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191   -0.6966    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1518   -0.2206    1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2339    1.2339    1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2807    1.6828    2.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185    2.1651    1.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040    0.5899    0.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1256    1.6983    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8006    2.8456    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5723    2.9632    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3448    1.2352   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5231    0.2195    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5952    2.6123    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8318    1.5587    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2448   -0.7385   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -2.8520   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450   -3.0200   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843   -2.0582   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -1.8381    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   -0.2143    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    0.7269   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.9289   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -1.8587   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728   -0.5597   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    0.9927   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -0.4224    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -1.5459    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    0.1144    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    1.0075   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328   -0.4655   -2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -0.3119   -2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182   -1.7151   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9479    0.9532   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8537   -0.5161   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   -1.8248    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419   -0.5581    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319   -0.6539    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0575   -0.7023    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2175    3.0253    1.7388 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  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  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  8 22  1  0
 22  4  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
  5 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 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
 21 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Methyl-5-propyl-2-furanundecanoate	Generator
11m3	HMDB
MonoMe(11,3)	HMDB
11-(3-Methyl-5-propyl-2-furyl)undecanoic acid	HMDB
12,15-Epoxy-13-methyl-12,14-octadecadienoic acid	HMDB
12,15-Epoxy-13-methyloctadeca-12,14-dienoic acid	HMDB
11-(3-Methyl-5-propylfuran-2-yl)undecanoic acid	HMDB
3-methyl-5-propyl-2-furanundecanoic acid	SMPDB
11-(3-Methyl-5-propylfuran-2-yl)-undecanoate	Generator

Chemical Formula

C₁₉H₃₂O₃

Average Molecular Weight

308.4556

Monoisotopic Molecular Weight

308.23514489

IUPAC Name

11-(3-methyl-5-propylfuran-2-yl)undecanoic acid

Traditional Name

11-(3-methyl-5-propylfuran-2-yl)undecanoic acid

CAS Registry Number

116627-49-7

SMILES

[H]C1=C(CCC)OC(CCCCCCCCCCC(O)=O)=C1C

InChI Identifier

InChI=1S/C19H32O3/c1-3-12-17-15-16(2)18(22-17)13-10-8-6-4-5-7-9-11-14-19(20)21/h15H,3-14H2,1-2H3,(H,20,21)

InChI Key

XZOBJEOEOJXQBF-UHFFFAOYSA-N

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	0.0036 g/L	ALOGPS
logP	6.31	ALOGPS
logP	6.2	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-1.7	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	90.64 m³·mol⁻¹	ChemAxon
Polarizability	39.19 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]+	177.189	31661259
DarkChem	[M-H]-	176.139	31661259
DeepCCS	[M+H]+	181.544	30932474
DeepCCS	[M-H]-	179.186	30932474
DeepCCS	[M-2H]-	212.368	30932474
DeepCCS	[M+Na]+	187.652	30932474
AllCCS	[M+H]+	184.5	32859911
AllCCS	[M+H-H2O]+	181.5	32859911
AllCCS	[M+NH4]+	187.3	32859911
AllCCS	[M+Na]+	188.1	32859911
AllCCS	[M-H]-	185.6	32859911
AllCCS	[M+Na-2H]-	187.1	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methyl-5-propyl-2-furanundecanoic acid	[H]C1=C(CCC)OC(CCCCCCCCCCC(O)=O)=C1C	3399.4	Standard polar	33892256
3-Methyl-5-propyl-2-furanundecanoic acid	[H]C1=C(CCC)OC(CCCCCCCCCCC(O)=O)=C1C	2268.8	Standard non polar	33892256
3-Methyl-5-propyl-2-furanundecanoic acid	[H]C1=C(CCC)OC(CCCCCCCCCCC(O)=O)=C1C	2323.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Methyl-5-propyl-2-furanundecanoic acid,1TMS,isomer #1	CCCC1=CC(C)=C(CCCCCCCCCCC(=O)O[Si](C)(C)C)O1	2423.4	Semi standard non polar	33892256
3-Methyl-5-propyl-2-furanundecanoic acid,1TBDMS,isomer #1	CCCC1=CC(C)=C(CCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O1	2647.5	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-Methyl-5-propyl-2-furanundecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ku-3980000000-dba4c2bbac98ad437181	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-5-propyl-2-furanundecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00tr-7972000000-981e4071ce38ddb92625	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-5-propyl-2-furanundecanoic 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-Methyl-5-propyl-2-furanundecanoic acid 10V, Positive-QTOF	splash10-0006-0192000000-455d6d3abf62871213b6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furanundecanoic acid 20V, Positive-QTOF	splash10-022c-1971000000-e37f8b2275fcd0769b31	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furanundecanoic acid 40V, Positive-QTOF	splash10-00di-7910000000-d323068fa31b8669cabe	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furanundecanoic acid 10V, Negative-QTOF	splash10-0a4i-0049000000-206071960c2c27c1c232	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furanundecanoic acid 20V, Negative-QTOF	splash10-052r-1394000000-1a072d30afd82b1d84f6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furanundecanoic acid 40V, Negative-QTOF	splash10-0a4l-9440000000-aff4d9582f286fa44f14	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furanundecanoic acid 10V, Positive-QTOF	splash10-0a4m-0292000000-49f51c374fbce6621173	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furanundecanoic acid 20V, Positive-QTOF	splash10-0abi-3970000000-2baabaa40a7d41476e7b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furanundecanoic acid 40V, Positive-QTOF	splash10-0a4l-9600000000-792ccb704d4b92e54ffb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furanundecanoic acid 10V, Negative-QTOF	splash10-0a4i-0019000000-ebe3152b96dfa6e9e29d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furanundecanoic acid 20V, Negative-QTOF	splash10-052r-0094000000-11054e1facf6fe412c5f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furanundecanoic acid 40V, Negative-QTOF	splash10-000e-6950000000-20d4fd263254be2a19e4	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

71339239

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-Methyl-5-propyl-2-furanundecanoic acid (HMDB0061646)

MOL for HMDB0061646 (3-Methyl-5-propyl-2-furanundecanoic acid)

3D MOL for HMDB0061646 (3-Methyl-5-propyl-2-furanundecanoic acid)

3D SDF for HMDB0061646 (3-Methyl-5-propyl-2-furanundecanoic acid)

3D-SDF for HMDB0061646 (3-Methyl-5-propyl-2-furanundecanoic acid)

PDB for HMDB0061646 (3-Methyl-5-propyl-2-furanundecanoic acid)

3D PDB for HMDB0061646 (3-Methyl-5-propyl-2-furanundecanoic acid)

SMILES for HMDB0061646 (3-Methyl-5-propyl-2-furanundecanoic acid)

INCHI for HMDB0061646 (3-Methyl-5-propyl-2-furanundecanoic acid)

Structure for HMDB0061646 (3-Methyl-5-propyl-2-furanundecanoic acid)

3D Structure for HMDB0061646 (3-Methyl-5-propyl-2-furanundecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra