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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 16:19:37 UTC

Update Date

2022-03-07 03:18:04 UTC

HMDB ID

HMDB0112096

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

3,4-Dimethyl-5-pentyl-2-furanoctanoic 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-furanoctanoic acid, in particular, can be described by the shorthand notation 8D5. This refers to its 8-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

HMDB0112096
     RDKit          3D
3,4-Dimethyl-5-pentyl-2-furanoctanoic acid
 54 54  0  0  0  0  0  0  0  0999 V2000
   -6.4669    0.8668   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2388    1.3347   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253    2.1893   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    1.5254   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206    0.3369    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -0.4119    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -0.1884   -0.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -1.0803   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -1.2043   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -0.6895   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    0.7283   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274    1.3089    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    1.5337    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    0.4038   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247    0.8873   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346   -0.2792   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0838   -0.7417   -1.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -0.8088    0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -1.9909    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -3.1729    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -1.5498    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711   -2.1676    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5255    0.4709   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    1.6477   -2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281   -0.0171   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2066    0.4171    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1045    1.9192    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921    2.5939    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1843    3.0841   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205    2.2815   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936    1.2774   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -0.3887    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    0.6734    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -2.2150   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797   -0.5034   -2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261   -1.0044   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -1.2737    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100    1.3282   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294    0.7447    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    0.6358    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    2.3090    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717    2.0399    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409    2.3041   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.1331   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -0.5054    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    1.2380    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002    1.7087   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9973   -0.2841    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975   -4.0525    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -3.5302    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -2.9855    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956   -3.0172    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -1.3732    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -2.4863    2.8597 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
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 12 13  1  0
 13 14  1  0
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 15 16  1  0
 16 17  2  0
 16 18  1  0
  8 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  6  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
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 11 38  1  0
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 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
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 18 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
M  END

  Mrv1652309081718192D          

 22 22  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
    3.9360   -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
    4.6505    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
    5.3649   -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
    6.0794    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
    6.7939   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -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  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  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  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112096

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O3/c1-4-5-9-12-17-15(2)16(3)18(22-17)13-10-7-6-8-11-14-19(20)21/h4-14H2,1-3H3,(H,20,21)

> <INCHI_KEY>
OCUWCHQXBPXPEH-UHFFFAOYSA-N

> <FORMULA>
C19H32O3

> <MOLECULAR_WEIGHT>
308.462

> <EXACT_MASS>
308.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.23959134410794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoic acid

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
6.265377771000001

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.971817157697674

> <JCHEM_PKA_STRONGEST_BASIC>
-2.577939059218953

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
91.0756

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112096
     RDKit          3D
3,4-Dimethyl-5-pentyl-2-furanoctanoic acid
 54 54  0  0  0  0  0  0  0  0999 V2000
   -6.4669    0.8668   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2388    1.3347   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253    2.1893   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    1.5254   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206    0.3369    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -0.4119    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -0.1884   -0.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -1.0803   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -1.2043   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -0.6895   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    0.7283   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274    1.3089    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    1.5337    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    0.4038   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247    0.8873   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346   -0.2792   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0838   -0.7417   -1.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -0.8088    0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -1.9909    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -3.1729    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -1.5498    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711   -2.1676    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5255    0.4709   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    1.6477   -2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281   -0.0171   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2066    0.4171    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1045    1.9192    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921    2.5939    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1843    3.0841   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6100    1.3282   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7204    1.2380    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9973   -0.2841    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975   -4.0525    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -3.5302    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2956   -3.0172    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -1.3732    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -2.4863    2.8597 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
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 12 13  1  0
 13 14  1  0
 14 15  1  0
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 16 17  2  0
 16 18  1  0
  8 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  6  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  9 34  1  0
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 12 40  1  0
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 13 42  1  0
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 15 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
M  END

HEADER    PROTEIN                                 08-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-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       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.013   0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.681   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.862  -2.167   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.015  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.956  -0.921   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.348   0.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.345  -2.415   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.851  -2.095   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.425  -1.082   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.682  -0.564   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.016   0.206   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.682  -2.104   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.606   0.063   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4    1    5                                                       
CONECT    5    4    9                                                       
CONECT    6    7    8                                                       
CONECT    7    6   10                                                       
CONECT    8    6   11                                                       
CONECT    9    5   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   17                                                       
CONECT   13   10   18                                                       
CONECT   14   11   19                                                       
CONECT   15    2   16   17                                                  
CONECT   16    3   15   18                                                  
CONECT   17   12   15   22                                                  
CONECT   18   13   16   22                                                  
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0112096
HETATM    1  C1  UNL     1      -6.467   0.867  -1.565  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.239   1.335  -0.138  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.025   2.189  -0.016  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.734   1.525  -0.415  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.521   0.337   0.457  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.273  -0.412   0.190  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.347  -0.188  -0.680  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.394  -1.080  -0.605  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.861  -1.204  -1.412  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.985  -0.689  -0.487  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.747   0.728  -0.118  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.727   1.309   0.795  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.117   1.534   0.416  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.968   0.404  -0.029  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.425   0.887  -0.227  1.00  0.00           C  
HETATM   16  C15 UNL     1       7.235  -0.279  -0.658  1.00  0.00           C  
HETATM   17  O2  UNL     1       7.084  -0.742  -1.814  1.00  0.00           O  
HETATM   18  O3  UNL     1       8.141  -0.809   0.267  1.00  0.00           O  
HETATM   19  C16 UNL     1      -0.711  -1.991   0.413  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.067  -3.173   0.866  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.915  -1.550   0.912  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.671  -2.168   2.002  1.00  0.00           C  
HETATM   23  H1  UNL     1      -7.525   0.471  -1.612  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.292   1.648  -2.308  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.828  -0.017  -1.803  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.207   0.417   0.484  1.00  0.00           H  
HETATM   27  H5  UNL     1      -7.105   1.919   0.235  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.892   2.594   1.002  1.00  0.00           H  
HETATM   29  H7  UNL     1      -5.184   3.084  -0.681  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.920   2.281  -0.246  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.794   1.277  -1.502  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.357  -0.389   0.234  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.568   0.673   1.509  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.081  -2.215  -1.746  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.780  -0.503  -2.262  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.926  -1.004  -0.879  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.830  -1.274   0.476  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.610   1.328  -1.069  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.729   0.745   0.412  1.00  0.00           H  
HETATM   40  H18 UNL     1       2.732   0.636   1.747  1.00  0.00           H  
HETATM   41  H19 UNL     1       2.300   2.309   1.208  1.00  0.00           H  
HETATM   42  H20 UNL     1       4.672   2.040   1.280  1.00  0.00           H  
HETATM   43  H21 UNL     1       4.141   2.304  -0.439  1.00  0.00           H  
HETATM   44  H22 UNL     1       4.670   0.133  -1.102  1.00  0.00           H  
HETATM   45  H23 UNL     1       4.900  -0.505   0.555  1.00  0.00           H  
HETATM   46  H24 UNL     1       6.720   1.238   0.785  1.00  0.00           H  
HETATM   47  H25 UNL     1       6.400   1.709  -0.947  1.00  0.00           H  
HETATM   48  H26 UNL     1       8.997  -0.284   0.402  1.00  0.00           H  
HETATM   49  H27 UNL     1      -0.597  -4.053   1.076  1.00  0.00           H  
HETATM   50  H28 UNL     1       0.765  -3.530   0.074  1.00  0.00           H  
HETATM   51  H29 UNL     1       0.618  -2.986   1.813  1.00  0.00           H  
HETATM   52  H30 UNL     1      -3.296  -3.017   1.710  1.00  0.00           H  
HETATM   53  H31 UNL     1      -3.340  -1.373   2.449  1.00  0.00           H  
HETATM   54  H32 UNL     1      -2.026  -2.486   2.860  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   21   21
CONECT    7    8
CONECT    8    9   19   19
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   17   18
CONECT   18   48
CONECT   19   20   21
CONECT   20   49   50   51
CONECT   21   22
CONECT   22   52   53   54
END

HMDB0112096
     RDKit          3D
3,4-Dimethyl-5-pentyl-2-furanoctanoic acid
 54 54  0  0  0  0  0  0  0  0999 V2000
   -6.4669    0.8668   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2388    1.3347   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253    2.1893   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    1.5254   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5206    0.3369    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -0.4119    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -0.1884   -0.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -1.0803   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -1.2043   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -0.6895   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    0.7283   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274    1.3089    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167    1.5337    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    0.4038   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247    0.8873   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346   -0.2792   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0838   -0.7417   -1.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -0.8088    0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -1.9909    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -3.1729    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -1.5498    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711   -2.1676    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5255    0.4709   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    1.6477   -2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281   -0.0171   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2066    0.4171    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1045    1.9192    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921    2.5939    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1843    3.0841   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205    2.2815   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936    1.2774   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -0.3887    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    0.6734    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -2.2150   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797   -0.5034   -2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261   -1.0044   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -1.2737    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100    1.3282   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294    0.7447    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    0.6358    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    2.3090    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717    2.0399    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409    2.3041   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.1331   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -0.5054    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    1.2380    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002    1.7087   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9973   -0.2841    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975   -4.0525    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -3.5302    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -2.9855    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956   -3.0172    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -1.3732    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -2.4863    2.8597 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  2  0
 16 18  1  0
  8 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  6  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  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
 18 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-Dimethyl-5-pentyl-2-furanoctanoate	Generator
8-(3,4-Dimethyl-5-pentylfuran-2-yl)-octanoate	HMDB
8D5	HMDB
DiMe(8,5)	HMDB
8-(3,4-Dimethyl-5-pentyl-2-furyl)octanoic acid	HMDB
9,12-Epoxy-10,11-dimethyl-9,11-heptadecadienoic acid	HMDB
9,12-Epoxy-10,11-dimethylheptadeca-9,11-dienoic acid	HMDB
8-(3,4-Dimethyl-5-pentylfuran-2-yl)octanoic acid	HMDB
8-(3,4-Dimethyl-5-pentylfuran-2-yl)octanoate	HMDB
3,4-dimethyl-5-pentyl-2-furanoctanoic acid	SMPDB

Chemical Formula

C₁₉H₃₂O₃

Average Molecular Weight

308.462

Monoisotopic Molecular Weight

308.23514489

IUPAC Name

8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoic acid

Traditional Name

8-(3,4-dimethyl-5-pentylfuran-2-yl)octanoic acid

CAS Registry Number

142937-54-0

SMILES

CCCCCC1=C(C)C(C)=C(CCCCCCCC(O)=O)O1

InChI Identifier

InChI=1S/C19H32O3/c1-4-5-9-12-17-15(2)16(3)18(22-17)13-10-7-6-8-11-14-19(20)21/h4-14H2,1-3H3,(H,20,21)

InChI Key

OCUWCHQXBPXPEH-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

Exogenous (HMDB: HMDB0112096)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6	ALOGPS
logP	6.27	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.97	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	12	ChemAxon
Refractivity	91.08 m³·mol⁻¹	ChemAxon
Polarizability	39.24 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]+	178.209	31661259
DarkChem	[M-H]-	177.225	31661259
DeepCCS	[M+H]+	188.143	30932474
DeepCCS	[M-H]-	185.675	30932474
DeepCCS	[M-2H]-	218.796	30932474
DeepCCS	[M+Na]+	194.653	30932474
AllCCS	[M+H]+	184.0	32859911
AllCCS	[M+H-H2O]+	181.0	32859911
AllCCS	[M+NH4]+	186.8	32859911
AllCCS	[M+Na]+	187.6	32859911
AllCCS	[M-H]-	185.2	32859911
AllCCS	[M+Na-2H]-	186.6	32859911
AllCCS	[M+HCOO]-	188.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dimethyl-5-pentyl-2-furanoctanoic acid	CCCCCC1=C(C)C(C)=C(CCCCCCCC(O)=O)O1	3375.6	Standard polar	33892256
3,4-Dimethyl-5-pentyl-2-furanoctanoic acid	CCCCCC1=C(C)C(C)=C(CCCCCCCC(O)=O)O1	2243.3	Standard non polar	33892256
3,4-Dimethyl-5-pentyl-2-furanoctanoic acid	CCCCCC1=C(C)C(C)=C(CCCCCCCC(O)=O)O1	2323.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dimethyl-5-pentyl-2-furanoctanoic acid,1TMS,isomer #1	CCCCCC1=C(C)C(C)=C(CCCCCCCC(=O)O[Si](C)(C)C)O1	2401.7	Semi standard non polar	33892256
3,4-Dimethyl-5-pentyl-2-furanoctanoic acid,1TBDMS,isomer #1	CCCCCC1=C(C)C(C)=C(CCCCCCCC(=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 - 3,4-Dimethyl-5-pentyl-2-furanoctanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00bl-9462000000-56e488ef04a896e2a20b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanoctanoic 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-furanoctanoic acid 10V, Positive-QTOF	splash10-0006-0092000000-038c5466c5607bd0cfe7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanoctanoic acid 20V, Positive-QTOF	splash10-0cdl-7691000000-8fc5b69cfeecd9ffe600	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanoctanoic acid 40V, Positive-QTOF	splash10-05mp-9410000000-51616fd7f0ad6a8e2c4a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanoctanoic acid 10V, Negative-QTOF	splash10-0a4i-0039000000-698c7ca8a46d9be9bee9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanoctanoic acid 20V, Negative-QTOF	splash10-0a4r-1294000000-9927b0bd3708be1e1fbd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanoctanoic acid 40V, Negative-QTOF	splash10-0a4i-7950000000-c1b9a10e8c47d5431d1e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanoctanoic acid 10V, Negative-QTOF	splash10-0a4i-0029000000-ece298f217d03b0651df	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanoctanoic acid 20V, Negative-QTOF	splash10-0a4i-2198000000-798eb3ad60e3c4460e00	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanoctanoic acid 40V, Negative-QTOF	splash10-006x-3950000000-bcfc59299d4e8ed6bc49	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanoctanoic acid 10V, Positive-QTOF	splash10-052f-0092000000-6b517b6abc9d93744ffe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanoctanoic acid 20V, Positive-QTOF	splash10-0573-4950000000-6871437c733fbd187437	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanoctanoic acid 40V, Positive-QTOF	splash10-0a4i-9400000000-8dcf8de449e881a21d45	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

23255370

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12741728

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-furanoctanoic acid (HMDB0112096)

MOL for HMDB0112096 (3,4-Dimethyl-5-pentyl-2-furanoctanoic acid)

3D MOL for HMDB0112096 (3,4-Dimethyl-5-pentyl-2-furanoctanoic acid)

3D SDF for HMDB0112096 (3,4-Dimethyl-5-pentyl-2-furanoctanoic acid)

3D-SDF for HMDB0112096 (3,4-Dimethyl-5-pentyl-2-furanoctanoic acid)

PDB for HMDB0112096 (3,4-Dimethyl-5-pentyl-2-furanoctanoic acid)

3D PDB for HMDB0112096 (3,4-Dimethyl-5-pentyl-2-furanoctanoic acid)

SMILES for HMDB0112096 (3,4-Dimethyl-5-pentyl-2-furanoctanoic acid)

INCHI for HMDB0112096 (3,4-Dimethyl-5-pentyl-2-furanoctanoic acid)

Structure for HMDB0112096 (3,4-Dimethyl-5-pentyl-2-furanoctanoic acid)

3D Structure for HMDB0112096 (3,4-Dimethyl-5-pentyl-2-furanoctanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra