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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-07 19:57:16 UTC

Update Date

2022-03-07 03:18:04 UTC

HMDB ID

HMDB0112067

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

3,4-Dimethyl-5-pentyl-2-furandecanoic 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-furandecanoic acid, in particular, can be described by the shorthand notation 10D5. This refers to its 10-carbon carboxyalkyl moiety, the dimethyl substitutions in the 3- and 4-positions of its furan moiety, and its 5-carbon alkyl moiety. It has been identified in the fish liver.

Structure

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

HMDB0112067
     RDKit          3D
3,4-Dimethyl-5-pentyl-2-furandecanoic acid
 60 60  0  0  0  0  0  0  0  0999 V2000
   -7.9201   -0.2615    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6297    0.4457    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085   -0.5292    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2585   -1.6662    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288   -1.4234   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104   -0.8319   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -1.5711   -0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710   -0.8746    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -1.3713    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -1.0068   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -1.4518   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034   -1.0904   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.3643   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    1.1281   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    0.7169   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101    1.4443    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026    1.3282    1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -0.0303    2.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390   -0.8858    2.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1088   -0.4751    2.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880    0.4349    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    1.6211    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    0.4501    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    1.6863   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6240   -1.1600   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4402    0.4636   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5591   -0.4903    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2513    0.9261   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9079    1.2246    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3258   -0.9675    2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560   -0.0528    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166   -2.3873    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6211   -2.3131    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131   -0.7860   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249   -2.4078   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -0.8846    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -2.4541    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -1.5248   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    0.0750   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -2.5586   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -0.9021    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.5504   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -1.5843   -2.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    0.8037   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    0.6244   -3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    1.0191   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674    2.2244   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066   -0.3899   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725    0.9484   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.0474    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009    2.5266   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    1.8320    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449    1.9391    2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5470   -1.3138    2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034    1.3561    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    2.1071   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    2.3569    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652    2.5836   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733    1.6244   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    1.8944    0.8317 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  1  0
 18 19  2  0
 18 20  1  0
  8 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  6  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
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 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
M  END


  Mrv1652309071721402D          

 24 24  0  0  0  0            999 V2000
   -3.6589   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112067

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O3/c1-4-5-11-14-19-17(2)18(3)20(24-19)15-12-9-7-6-8-10-13-16-21(22)23/h4-16H2,1-3H3,(H,22,23)

> <INCHI_KEY>
SWOLPSUMESXJAB-UHFFFAOYSA-N

> <FORMULA>
C21H36O3

> <MOLECULAR_WEIGHT>
336.516

> <EXACT_MASS>
336.266445019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.51595058513698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-(3,4-dimethyl-5-pentylfuran-2-yl)decanoic acid

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
7.154515101000001

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019668046721

> <JCHEM_PKA_STRONGEST_BASIC>
-2.577939035073674

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
100.27759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(3,4-dimethyl-5-pentylfuran-2-yl)decanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112067
     RDKit          3D
3,4-Dimethyl-5-pentyl-2-furandecanoic acid
 60 60  0  0  0  0  0  0  0  0999 V2000
   -7.9201   -0.2615    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6297    0.4457    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085   -0.5292    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2585   -1.6662    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288   -1.4234   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104   -0.8319   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -1.5711   -0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710   -0.8746    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -1.3713    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -1.0068   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -1.4518   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034   -1.0904   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.3643   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    1.1281   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    0.7169   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101    1.4443    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026    1.3282    1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -0.0303    2.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390   -0.8858    2.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1088   -0.4751    2.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880    0.4349    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    1.6211    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    0.4501    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    1.6863   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6240   -1.1600   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4402    0.4636   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5591   -0.4903    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2513    0.9261   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9079    1.2246    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3258   -0.9675    2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560   -0.0528    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166   -2.3873    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6211   -2.3131    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131   -0.7860   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249   -2.4078   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7972   -1.5248   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    0.0750   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -2.5586   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -0.9021    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.5504   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -1.5843   -2.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    0.8037   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    0.6244   -3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    1.0191   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674    2.2244   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066   -0.3899   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725    0.9484   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.0474    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009    2.5266   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    1.8320    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449    1.9391    2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5470   -1.3138    2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034    1.3561    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    2.1071   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    2.3569    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652    2.5836   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733    1.6244   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    1.8944    0.8317 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  1  0
 18 19  2  0
 18 20  1  0
  8 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  6  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
M  END

HEADER    PROTEIN                                 07-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-17         0                                  
HETATM    1  C   UNK     0      -6.830  -3.091   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.281  -3.822   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.996  -3.126   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.298  -3.252   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.393  -2.006   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.681   0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.015  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.013   0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.348   0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.862  -2.167   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.682  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.956  -0.921   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.016   0.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.345  -2.415   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.851  -2.095   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.425  -1.082   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.349  -0.564   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.683   0.206   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      15.349  -2.104   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.606   0.063   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4    1    5                                                       
CONECT    5    4   11                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   12                                                       
CONECT   10    8   13                                                       
CONECT   11    5   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   19                                                       
CONECT   15   12   20                                                       
CONECT   16   13   21                                                       
CONECT   17    2   18   19                                                  
CONECT   18    3   17   20                                                  
CONECT   19   14   17   24                                                  
CONECT   20   15   18   24                                                  
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0112067
HETATM    1  C1  UNL     1      -7.920  -0.262   0.305  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.630   0.446   0.749  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.709  -0.529   1.433  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.259  -1.666   0.608  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.429  -1.423  -0.585  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.110  -0.832  -0.220  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.015  -1.571  -0.056  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.971  -0.875   0.266  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.429  -1.371   0.529  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.224  -1.007  -0.717  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.665  -1.452  -0.586  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.403  -1.090  -1.840  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.401   0.364  -2.078  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.074   1.128  -0.975  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.507   0.717  -0.872  1.00  0.00           C  
HETATM   16  C15 UNL     1       6.310   1.444   0.146  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.903   1.328   1.564  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.953  -0.030   2.138  1.00  0.00           C  
HETATM   19  O2  UNL     1       5.039  -0.886   2.086  1.00  0.00           O  
HETATM   20  O3  UNL     1       7.109  -0.475   2.825  1.00  0.00           O  
HETATM   21  C18 UNL     1      -1.388   0.435   0.325  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.545   1.621   0.659  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.740   0.450   0.016  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.533   1.686  -0.062  1.00  0.00           C  
HETATM   25  H1  UNL     1      -7.624  -1.160  -0.258  1.00  0.00           H  
HETATM   26  H2  UNL     1      -8.440   0.464  -0.355  1.00  0.00           H  
HETATM   27  H3  UNL     1      -8.559  -0.490   1.182  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.251   0.926  -0.142  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.908   1.225   1.488  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.326  -0.967   2.274  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.856  -0.053   1.920  1.00  0.00           H  
HETATM   32  H8  UNL     1      -6.117  -2.387   0.384  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.621  -2.313   1.301  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.913  -0.786  -1.360  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.225  -2.408  -1.067  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.837  -0.885   1.428  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.389  -2.454   0.691  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.797  -1.525  -1.594  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.103   0.075  -0.867  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.708  -2.559  -0.384  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.073  -0.902   0.275  1.00  0.00           H  
HETATM   42  H18 UNL     1       4.427  -1.550  -1.869  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.799  -1.584  -2.679  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.372   0.804  -2.183  1.00  0.00           H  
HETATM   45  H21 UNL     1       3.899   0.624  -3.074  1.00  0.00           H  
HETATM   46  H22 UNL     1       3.493   1.019  -0.043  1.00  0.00           H  
HETATM   47  H23 UNL     1       4.067   2.224  -1.255  1.00  0.00           H  
HETATM   48  H24 UNL     1       5.607  -0.390  -0.776  1.00  0.00           H  
HETATM   49  H25 UNL     1       5.973   0.948  -1.872  1.00  0.00           H  
HETATM   50  H26 UNL     1       7.366   1.047   0.069  1.00  0.00           H  
HETATM   51  H27 UNL     1       6.301   2.527  -0.122  1.00  0.00           H  
HETATM   52  H28 UNL     1       4.929   1.832   1.773  1.00  0.00           H  
HETATM   53  H29 UNL     1       6.645   1.939   2.161  1.00  0.00           H  
HETATM   54  H30 UNL     1       7.547  -1.314   2.458  1.00  0.00           H  
HETATM   55  H31 UNL     1       0.303   1.356   1.317  1.00  0.00           H  
HETATM   56  H32 UNL     1      -0.217   2.107  -0.292  1.00  0.00           H  
HETATM   57  H33 UNL     1      -1.168   2.357   1.216  1.00  0.00           H  
HETATM   58  H34 UNL     1      -2.865   2.584  -0.246  1.00  0.00           H  
HETATM   59  H35 UNL     1      -4.173   1.624  -0.983  1.00  0.00           H  
HETATM   60  H36 UNL     1      -4.141   1.894   0.832  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   23   23
CONECT    7    8
CONECT    8    9   21   21
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   19   20
CONECT   20   54
CONECT   21   22   23
CONECT   22   55   56   57
CONECT   23   24
CONECT   24   58   59   60
END

HMDB0112067
     RDKit          3D
3,4-Dimethyl-5-pentyl-2-furandecanoic acid
 60 60  0  0  0  0  0  0  0  0999 V2000
   -7.9201   -0.2615    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6297    0.4457    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085   -0.5292    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2585   -1.6662    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288   -1.4234   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104   -0.8319   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -1.5711   -0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710   -0.8746    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -1.3713    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -1.0068   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -1.4518   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034   -1.0904   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.3643   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    1.1281   -0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    0.7169   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101    1.4443    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026    1.3282    1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531   -0.0303    2.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390   -0.8858    2.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1088   -0.4751    2.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880    0.4349    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    1.6211    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    0.4501    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    1.6863   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6240   -1.1600   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4402    0.4636   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5591   -0.4903    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2513    0.9261   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9079    1.2246    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3258   -0.9675    2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560   -0.0528    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166   -2.3873    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6211   -2.3131    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131   -0.7860   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249   -2.4078   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -0.8846    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -2.4541    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -1.5248   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    0.0750   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -2.5586   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -0.9021    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.5504   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -1.5843   -2.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    0.8037   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    0.6244   -3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    1.0191   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674    2.2244   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066   -0.3899   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725    0.9484   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.0474    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009    2.5266   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    1.8320    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449    1.9391    2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5470   -1.3138    2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034    1.3561    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    2.1071   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    2.3569    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652    2.5836   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733    1.6244   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    1.8944    0.8317 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  1  0
 18 19  2  0
 18 20  1  0
  8 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  6  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-(3,4-Dimethyl-5-pentylfuran-2-yl)-decanoate	Generator
10D5	SMPDB, HMDB
DiMe(10,5)	SMPDB, HMDB
10-(3,4-dimethyl-5-pentyl-2-furyl)decanoic acid	SMPDB, HMDB
3,4-dimethyl-5-pentyl-2-furandecanoic acid	SMPDB
11,14-epoxy-12,13-dimethyl-11,13-nonadecadienoic acid	SMPDB, HMDB
11,14-epoxy-12,13-dimethylnonadeca-11,13-dienoic acid	SMPDB, HMDB
10-(3,4-dimethyl-5-pentylfuran-2-yl)decanoic acid	SMPDB, HMDB
10-(3,4-Dimethyl-5-pentylfuran-2-yl)decanoate	Generator, HMDB
3,4-Dimethyl-5-pentyl-2-furandecanoate	Generator

Chemical Formula

C₂₁H₃₆O₃

Average Molecular Weight

336.516

Monoisotopic Molecular Weight

336.266445019

IUPAC Name

10-(3,4-dimethyl-5-pentylfuran-2-yl)decanoic acid

Traditional Name

10-(3,4-dimethyl-5-pentylfuran-2-yl)decanoic acid

CAS Registry Number

116627-45-3

SMILES

CCCCCC1=C(C)C(C)=C(CCCCCCCCCC(O)=O)O1

InChI Identifier

InChI=1S/C21H36O3/c1-4-5-11-14-19-17(2)18(3)20(24-19)15-12-9-7-6-8-10-13-16-21(22)23/h4-16H2,1-3H3,(H,22,23)

InChI Key

SWOLPSUMESXJAB-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

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
logP	6.7	ALOGPS
logP	7.15	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-2.6	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	14	ChemAxon
Refractivity	100.28 m³·mol⁻¹	ChemAxon
Polarizability	43.52 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]+	186.622	31661259
DarkChem	[M-H]-	183.984	31661259
DeepCCS	[M+H]+	195.408	30932474
DeepCCS	[M-H]-	193.015	30932474
DeepCCS	[M-2H]-	226.061	30932474
DeepCCS	[M+Na]+	201.751	30932474
AllCCS	[M+H]+	193.1	32859911
AllCCS	[M+H-H2O]+	190.4	32859911
AllCCS	[M+NH4]+	195.7	32859911
AllCCS	[M+Na]+	196.4	32859911
AllCCS	[M-H]-	192.9	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	196.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dimethyl-5-pentyl-2-furandecanoic acid	CCCCCC1=C(C)C(C)=C(CCCCCCCCCC(O)=O)O1	3628.7	Standard polar	33892256
3,4-Dimethyl-5-pentyl-2-furandecanoic acid	CCCCCC1=C(C)C(C)=C(CCCCCCCCCC(O)=O)O1	2431.0	Standard non polar	33892256
3,4-Dimethyl-5-pentyl-2-furandecanoic acid	CCCCCC1=C(C)C(C)=C(CCCCCCCCCC(O)=O)O1	2521.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dimethyl-5-pentyl-2-furandecanoic acid,1TMS,isomer #1	CCCCCC1=C(C)C(C)=C(CCCCCCCCCC(=O)O[Si](C)(C)C)O1	2611.7	Semi standard non polar	33892256
3,4-Dimethyl-5-pentyl-2-furandecanoic acid,1TBDMS,isomer #1	CCCCCC1=C(C)C(C)=C(CCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O1	2863.6	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-furandecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-009f-9483000000-8b3d2357245db2675f54	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandecanoic 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-furandecanoic acid 10V, Positive-QTOF	splash10-014i-0029000000-cc17bbce2fed727a6237	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandecanoic acid 20V, Positive-QTOF	splash10-014i-5694000000-d95a4b0336a21e4a5686	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandecanoic acid 40V, Positive-QTOF	splash10-066v-9440000000-dbca3fc6a9ab1935808a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandecanoic acid 10V, Negative-QTOF	splash10-000i-0019000000-65ba948e291fb2fe46b1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandecanoic acid 20V, Negative-QTOF	splash10-00n3-1369000000-7e64130578fb5f75e170	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandecanoic acid 40V, Negative-QTOF	splash10-0adi-7950000000-da54b113ad170c662f02	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandecanoic acid 10V, Positive-QTOF	splash10-0gbi-0229000000-b16bcfed0abfb76019d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandecanoic acid 20V, Positive-QTOF	splash10-0fy9-3955000000-ddc59684f7c857d703f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandecanoic acid 40V, Positive-QTOF	splash10-0a5c-9300000000-1139acdbc0ed6cac262e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandecanoic acid 10V, Negative-QTOF	splash10-000i-0009000000-8097d552710e34d9e272	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandecanoic acid 20V, Negative-QTOF	splash10-00kr-0039000000-da4019588066b133c0c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandecanoic acid 40V, Negative-QTOF	splash10-000f-4591000000-2033fe960daa5ac0f0ac	2021-09-23	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

85564630

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

Vetter W, Wendlinger C (2013). Furan fatty acids – valuable minor fatty acids in food. Lipid Technology.
Wahl HG, Liebich HM, Hoffmann A (1994). Identification of fatty acid methyl esters as minor components of fish oil by multidimensional GC-MSD: New furan fatty acids. Journal of High Resolution Chromatography.

Showing metabocard for 3,4-Dimethyl-5-pentyl-2-furandecanoic acid (HMDB0112067)

MOL for HMDB0112067 (3,4-Dimethyl-5-pentyl-2-furandecanoic acid)

3D MOL for HMDB0112067 (3,4-Dimethyl-5-pentyl-2-furandecanoic acid)

3D SDF for HMDB0112067 (3,4-Dimethyl-5-pentyl-2-furandecanoic acid)

3D-SDF for HMDB0112067 (3,4-Dimethyl-5-pentyl-2-furandecanoic acid)

PDB for HMDB0112067 (3,4-Dimethyl-5-pentyl-2-furandecanoic acid)

3D PDB for HMDB0112067 (3,4-Dimethyl-5-pentyl-2-furandecanoic acid)

SMILES for HMDB0112067 (3,4-Dimethyl-5-pentyl-2-furandecanoic acid)

INCHI for HMDB0112067 (3,4-Dimethyl-5-pentyl-2-furandecanoic acid)

Structure for HMDB0112067 (3,4-Dimethyl-5-pentyl-2-furandecanoic acid)

3D Structure for HMDB0112067 (3,4-Dimethyl-5-pentyl-2-furandecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra