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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-07 19:59:40 UTC

Update Date

2022-03-07 03:18:04 UTC

HMDB ID

HMDB0112077

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

3,4-Dimethyl-5-pentyl-2-furandodecanoic 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-furandodecanoic acid, in particular, can be described by the shorthand notation 12D5. This refers to its 12-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 crayfish hepatopancreas.

Structure

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


  Mrv1652309071721502D          

 26 26  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
    5.3649   -0.3020    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
    6.0794    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
    6.7939   -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
    7.5083    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
    8.2228   -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
    8.9373    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
    9.6518   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3662    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6518   -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  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  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 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  1  0  0  0  0
 22 20  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
M  END

HMDB0112077
     RDKit          3D
3,4-Dimethyl-5-pentyl-2-furandodecanoic acid
 66 66  0  0  0  0  0  0  0  0999 V2000
    8.3040    1.0605    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.3939   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824    0.8452   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412   -0.6368   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5979   -1.3593   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441   -0.9829   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212   -0.1796    0.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -0.0673    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    0.7796    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -0.1730    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    0.5844    2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    1.3064    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    0.2808    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786    0.9563   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091    1.7257    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209    0.8647    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7508   -0.2373    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6984    0.3122   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3940   -0.8148   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1765   -1.6718   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6203   -2.5671    0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5545   -1.4938    0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780   -0.8457   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -1.0270   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -1.4337   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952   -2.3628   -2.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5173   -0.0036   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9640    1.7297   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6024    1.2425    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2929    1.1338    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963    2.5176   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565    1.2059   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8998    1.2635   -2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -0.9055   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863   -1.0082   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488   -2.4462   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115   -1.0003    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    1.2867    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    1.5126    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -1.0188    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -0.6461    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    1.3111    3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -0.1381    3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    2.0849    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    1.8552    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -0.4182    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   -0.2635    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    1.6669   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    0.1633   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391    2.5386    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684    2.2337   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862    0.4178    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7579    1.5016    2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3661   -0.8131    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508   -0.9118    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1171    0.8665   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4914    0.9470    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1035   -0.3801   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6573   -1.4451   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9332   -0.6483    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -1.7732   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -0.0833   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067   -1.4422   -2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -2.8518   -2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -1.8531   -3.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -3.2149   -2.1291 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  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  8 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  6  2  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 22 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
M  END


  Mrv1652309071721502D          

 26 26  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
    5.3649   -0.3020    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
    6.0794    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
    6.7939   -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
    7.5083    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
    8.2228   -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
    8.9373    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
    9.6518   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3662    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6518   -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  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  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 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  1  0  0  0  0
 22 20  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112077

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H40O3/c1-4-5-13-16-21-19(2)20(3)22(26-21)17-14-11-9-7-6-8-10-12-15-18-23(24)25/h4-18H2,1-3H3,(H,24,25)

> <INCHI_KEY>
HGEOLCAWDKVRFU-UHFFFAOYSA-N

> <FORMULA>
C23H40O3

> <MOLECULAR_WEIGHT>
364.57

> <EXACT_MASS>
364.297745148

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.82455290619775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoic acid

> <ALOGPS_LOGP>
7.33

> <JCHEM_LOGP>
8.043652431000002

> <ALOGPS_LOGS>
-5.34

> <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>
109.47959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112077
     RDKit          3D
3,4-Dimethyl-5-pentyl-2-furandodecanoic acid
 66 66  0  0  0  0  0  0  0  0999 V2000
    8.3040    1.0605    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.3939   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824    0.8452   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412   -0.6368   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5979   -1.3593   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441   -0.9829   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212   -0.1796    0.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -0.0673    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    0.7796    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -0.1730    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    0.5844    2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    1.3064    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    0.2808    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786    0.9563   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091    1.7257    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209    0.8647    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7508   -0.2373    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6984    0.3122   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3940   -0.8148   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1765   -1.6718   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6203   -2.5671    0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5545   -1.4938    0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780   -0.8457   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -1.0270   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -1.4337   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952   -2.3628   -2.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5173   -0.0036   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9640    1.7297   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6024    1.2425    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2929    1.1338    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963    2.5176   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565    1.2059   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8998    1.2635   -2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -0.9055   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863   -1.0082   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488   -2.4462   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115   -1.0003    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    1.2867    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    1.5126    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -1.0188    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -0.6461    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    1.3111    3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -0.1381    3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    2.0849    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    1.8552    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -0.4182    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   -0.2635    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    1.6669   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    0.1633   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391    2.5386    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684    2.2337   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862    0.4178    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7579    1.5016    2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3661   -0.8131    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508   -0.9118    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1171    0.8665   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4914    0.9470    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1035   -0.3801   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6573   -1.4451   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9332   -0.6483    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -1.7732   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -0.0833   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067   -1.4422   -2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -2.8518   -2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -1.8531   -3.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -3.2149   -2.1291 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  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  8 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  6  2  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 22 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  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      10.015  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.681   0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.348   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.682  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.013   0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.016   0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.862  -2.167   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.349  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.956  -0.921   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.683   0.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.345  -2.415   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.851  -2.095   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.425  -1.082   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.017  -0.564   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      19.350   0.206   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.017  -2.104   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.606   0.063   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4    1    5                                                       
CONECT    5    4   13                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   15                                                       
CONECT   13    5   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   21                                                       
CONECT   17   14   22                                                       
CONECT   18   15   23                                                       
CONECT   19    2   20   21                                                  
CONECT   20    3   19   22                                                  
CONECT   21   16   19   26                                                  
CONECT   22   17   20   26                                                  
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0112077
HETATM    1  C1  UNL     1       8.304   1.060   0.118  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.852   1.394  -0.077  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.282   0.845  -1.337  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.341  -0.637  -1.459  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.598  -1.359  -0.368  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.144  -0.983  -0.377  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.521  -0.180   0.441  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.249  -0.067   0.155  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.248   0.780   0.904  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.436  -0.173   1.787  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.578   0.584   2.579  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.526   1.306   1.655  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.226   0.281   0.795  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.179   0.956  -0.149  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.209   1.726   0.595  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.021   0.865   1.510  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.751  -0.237   0.768  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.698   0.312  -0.260  1.00  0.00           C  
HETATM   19  C18 UNL     1      -7.394  -0.815  -0.968  1.00  0.00           C  
HETATM   20  C19 UNL     1      -8.177  -1.672  -0.060  1.00  0.00           C  
HETATM   21  O2  UNL     1      -7.620  -2.567   0.612  1.00  0.00           O  
HETATM   22  O3  UNL     1      -9.554  -1.494   0.062  1.00  0.00           O  
HETATM   23  C20 UNL     1       1.978  -0.846  -0.933  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.678  -1.027  -1.614  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.201  -1.434  -1.272  1.00  0.00           C  
HETATM   26  C23 UNL     1       3.395  -2.363  -2.396  1.00  0.00           C  
HETATM   27  H1  UNL     1       8.517  -0.004  -0.073  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.964   1.730  -0.483  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.602   1.242   1.181  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.293   1.134   0.831  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.796   2.518  -0.156  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.257   1.206  -1.479  1.00  0.00           H  
HETATM   33  H7  UNL     1       6.900   1.263  -2.183  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.950  -0.906  -2.472  1.00  0.00           H  
HETATM   35  H9  UNL     1       7.386  -1.008  -1.441  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.749  -2.446  -0.387  1.00  0.00           H  
HETATM   37  H11 UNL     1       6.011  -1.000   0.603  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.609   1.287   0.184  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.749   1.513   1.556  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.031  -1.019   1.199  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.133  -0.646   2.546  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.009   1.311   3.227  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.116  -0.138   3.229  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.015   2.085   1.073  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.252   1.855   2.304  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.769  -0.418   1.457  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.497  -0.263   0.145  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.641   1.667  -0.823  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.655   0.163  -0.791  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.739   2.539   1.180  1.00  0.00           H  
HETATM   51  H25 UNL     1      -4.868   2.234  -0.168  1.00  0.00           H  
HETATM   52  H26 UNL     1      -4.386   0.418   2.284  1.00  0.00           H  
HETATM   53  H27 UNL     1      -5.758   1.502   2.057  1.00  0.00           H  
HETATM   54  H28 UNL     1      -6.366  -0.813   1.499  1.00  0.00           H  
HETATM   55  H29 UNL     1      -5.051  -0.912   0.247  1.00  0.00           H  
HETATM   56  H30 UNL     1      -6.117   0.866  -1.016  1.00  0.00           H  
HETATM   57  H31 UNL     1      -7.491   0.947   0.200  1.00  0.00           H  
HETATM   58  H32 UNL     1      -8.104  -0.380  -1.721  1.00  0.00           H  
HETATM   59  H33 UNL     1      -6.657  -1.445  -1.536  1.00  0.00           H  
HETATM   60  H34 UNL     1      -9.933  -0.648   0.474  1.00  0.00           H  
HETATM   61  H35 UNL     1       0.076  -1.773  -1.065  1.00  0.00           H  
HETATM   62  H36 UNL     1       0.086  -0.083  -1.633  1.00  0.00           H  
HETATM   63  H37 UNL     1       0.807  -1.442  -2.642  1.00  0.00           H  
HETATM   64  H38 UNL     1       2.417  -2.852  -2.665  1.00  0.00           H  
HETATM   65  H39 UNL     1       3.723  -1.853  -3.327  1.00  0.00           H  
HETATM   66  H40 UNL     1       4.072  -3.215  -2.129  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   25   25
CONECT    7    8
CONECT    8    9   23   23
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   56   57
CONECT   19   20   58   59
CONECT   20   21   21   22
CONECT   22   60
CONECT   23   24   25
CONECT   24   61   62   63
CONECT   25   26
CONECT   26   64   65   66
END

HMDB0112077
     RDKit          3D
3,4-Dimethyl-5-pentyl-2-furandodecanoic acid
 66 66  0  0  0  0  0  0  0  0999 V2000
    8.3040    1.0605    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.3939   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824    0.8452   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412   -0.6368   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5979   -1.3593   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441   -0.9829   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212   -0.1796    0.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -0.0673    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    0.7796    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -0.1730    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    0.5844    2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    1.3064    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258    0.2808    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786    0.9563   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091    1.7257    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209    0.8647    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7508   -0.2373    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6984    0.3122   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3940   -0.8148   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1765   -1.6718   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6203   -2.5671    0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5545   -1.4938    0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780   -0.8457   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -1.0270   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -1.4337   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952   -2.3628   -2.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5173   -0.0036   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9640    1.7297   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6024    1.2425    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2929    1.1338    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7963    2.5176   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565    1.2059   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8998    1.2635   -2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -0.9055   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863   -1.0082   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488   -2.4462   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115   -1.0003    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    1.2867    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    1.5126    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -1.0188    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -0.6461    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    1.3111    3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -0.1381    3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    2.0849    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    1.8552    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -0.4182    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   -0.2635    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    1.6669   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    0.1633   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391    2.5386    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684    2.2337   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3862    0.4178    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7579    1.5016    2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3661   -0.8131    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508   -0.9118    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1171    0.8665   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4914    0.9470    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1035   -0.3801   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6573   -1.4451   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9332   -0.6483    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -1.7732   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -0.0833   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067   -1.4422   -2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -2.8518   -2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -1.8531   -3.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -3.2149   -2.1291 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
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 11 12  1  0
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 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  8 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  6  2  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
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 26 64  1  0
 26 65  1  0
 26 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12-(3,4-Dimethyl-5-pentylfuran-2-yl)dodecanoate	Generator
12D5	SMPDB, HMDB
DiMe(12,5)	SMPDB, HMDB
12-(3,4-dimethyl-5-pentyl-2-furyl)dodecanoic acid	SMPDB, HMDB
3,4-dimethyl-5-pentyl-2-furandodecanoic acid	SMPDB
13,16-epoxy-14,15-dimethyl-13,15-heneicosadienoic acid	SMPDB, HMDB
13,16-epoxy-14,15-dimethylheneicosa-13,15-dienoic acid	SMPDB, HMDB
12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoic acid	SMPDB, HMDB
3,4-Dimethyl-5-pentyl-2-furandodecanoate	Generator

Chemical Formula

C₂₃H₄₀O₃

Average Molecular Weight

364.57

Monoisotopic Molecular Weight

364.297745148

IUPAC Name

12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoic acid

Traditional Name

12-(3,4-dimethyl-5-pentylfuran-2-yl)dodecanoic acid

CAS Registry Number

180346-58-1

SMILES

CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCC(O)=O)O1

InChI Identifier

InChI=1S/C23H40O3/c1-4-5-13-16-21-19(2)20(3)22(26-21)17-14-11-9-7-6-8-10-12-15-18-23(24)25/h4-18H2,1-3H3,(H,24,25)

InChI Key

HGEOLCAWDKVRFU-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
logP	7.33	ALOGPS
logP	8.04	ChemAxon
logS	-5.3	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	16	ChemAxon
Refractivity	109.48 m³·mol⁻¹	ChemAxon
Polarizability	47.82 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]+	194.453	31661259
DarkChem	[M-H]-	190.908	31661259
DeepCCS	[M+H]+	202.267	30932474
DeepCCS	[M-H]-	199.909	30932474
DeepCCS	[M-2H]-	232.901	30932474
DeepCCS	[M+Na]+	208.591	30932474
AllCCS	[M+H]+	201.8	32859911
AllCCS	[M+H-H2O]+	199.3	32859911
AllCCS	[M+NH4]+	204.2	32859911
AllCCS	[M+Na]+	204.8	32859911
AllCCS	[M-H]-	200.1	32859911
AllCCS	[M+Na-2H]-	202.5	32859911
AllCCS	[M+HCOO]-	205.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dimethyl-5-pentyl-2-furandodecanoic acid	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCC(O)=O)O1	3891.5	Standard polar	33892256
3,4-Dimethyl-5-pentyl-2-furandodecanoic acid	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCC(O)=O)O1	2620.0	Standard non polar	33892256
3,4-Dimethyl-5-pentyl-2-furandodecanoic acid	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCC(O)=O)O1	2719.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dimethyl-5-pentyl-2-furandodecanoic acid,1TMS,isomer #1	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCC(=O)O[Si](C)(C)C)O1	2823.6	Semi standard non polar	33892256
3,4-Dimethyl-5-pentyl-2-furandodecanoic acid,1TBDMS,isomer #1	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O1	3075.4	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-furandodecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-7394100000-012a966ae2e177915dbb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandodecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandodecanoic 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-furandodecanoic acid 10V, Positive-QTOF	splash10-00kb-0009000000-b1eebb40eae5304bda64	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandodecanoic acid 20V, Positive-QTOF	splash10-066r-4958000000-ad873b74688f16231dcf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandodecanoic acid 40V, Positive-QTOF	splash10-05mn-9640000000-3eaa51fef752e25fe754	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandodecanoic acid 10V, Negative-QTOF	splash10-03di-0009000000-67964f332d83c8e9cdcc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandodecanoic acid 20V, Negative-QTOF	splash10-03xs-1209000000-d56572faed403d0d8508	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandodecanoic acid 40V, Negative-QTOF	splash10-0ab9-7932000000-ee1122ef51e55f183a2b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandodecanoic acid 10V, Positive-QTOF	splash10-00mk-0119000000-c81c3faa28778dfe8c72	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandodecanoic acid 20V, Positive-QTOF	splash10-00ov-4229000000-1fbe3a86bfb64355d6d4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandodecanoic acid 40V, Positive-QTOF	splash10-0a4l-9400000000-ce83e9526dbdd80b62f8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandodecanoic acid 10V, Negative-QTOF	splash10-03di-0009000000-5a41dfad4128bd3cb253	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandodecanoic acid 20V, Negative-QTOF	splash10-03dj-1019000000-87073727c91094d78a5a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furandodecanoic acid 40V, Negative-QTOF	splash10-006x-9535000000-b21595d80d8c9693ff72	2021-09-24	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

85564640

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 ]
Vetter W, Wendlinger C (2013). Furan fatty acids – valuable minor fatty acids in food. Lipid Technology.

Showing metabocard for 3,4-Dimethyl-5-pentyl-2-furandodecanoic acid (HMDB0112077)

MOL for HMDB0112077 (3,4-Dimethyl-5-pentyl-2-furandodecanoic acid)

3D MOL for HMDB0112077 (3,4-Dimethyl-5-pentyl-2-furandodecanoic acid)

3D SDF for HMDB0112077 (3,4-Dimethyl-5-pentyl-2-furandodecanoic acid)

3D-SDF for HMDB0112077 (3,4-Dimethyl-5-pentyl-2-furandodecanoic acid)

PDB for HMDB0112077 (3,4-Dimethyl-5-pentyl-2-furandodecanoic acid)

3D PDB for HMDB0112077 (3,4-Dimethyl-5-pentyl-2-furandodecanoic acid)

SMILES for HMDB0112077 (3,4-Dimethyl-5-pentyl-2-furandodecanoic acid)

INCHI for HMDB0112077 (3,4-Dimethyl-5-pentyl-2-furandodecanoic acid)

Structure for HMDB0112077 (3,4-Dimethyl-5-pentyl-2-furandodecanoic acid)

3D Structure for HMDB0112077 (3,4-Dimethyl-5-pentyl-2-furandodecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra