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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:54 UTC

Update Date

2022-03-07 02:52:49 UTC

HMDB ID

HMDB0031091

Secondary Accession Numbers

HMDB31091

Metabolite Identification

Common Name

3-Methyl-5-pentyl-2-furannonanoic acid

Description

3-methyl-5-pentyl-2-furannonanoic acid is a furan fatty acid (F-acid). F-acids are heterocyclic fatty acids containing a central furan moiety with a carboxylalkyl chain (mostly 7, 9, 11, or 13 carbons) in the 2-position and an alkyl chain (mostly 3 or 5 carbons) in the 5-position. Despite being found in low concentrations in food lipids, they are excellent antixoxidants and radical scavengers. This allows them to play an important role in preventing lipid peroxidation and protecting polyunsaturated fatty acids. They are often incorporated into phospholipids and cholesterol esters of fish and other marine organisms. 3-methyl-5-pentyl-2-furannonanoic acid, in particular, can be described by the shorthand notation 9M5. This refers to its 9-carbon carboxyalkyl moiety, the methyl substitution in the 3-position of its furan moiety, and its 5-carbon alkyl moiety. It is a component of F acid fraction present in beef blood serum.

Structure

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

HMDB0031091
     RDKit          3D
3-Methyl-5-pentyl-2-furannonanoic acid
 54 54  0  0  0  0  0  0  0  0999 V2000
   -7.5223    0.7469   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5779   -0.4172    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484   -0.4054   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481    0.8496   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    1.1043   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    0.1203    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -0.8347   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -1.5344   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -2.6620   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -0.9616    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -1.3841    1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   -0.9212    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    0.5617    1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128    0.9572    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    0.4325   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916    0.9005   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    0.4627    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9889    0.9332    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5728    0.4813   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161   -0.2820   -1.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    0.9333   -1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802   -0.0041    1.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190    1.6404    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4593    0.5665    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8428    0.9509   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1920   -1.3427   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164   -0.3763    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631   -1.3196   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3418   -0.4681   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5259    1.6853   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2004    0.7601   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918    1.0683    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360    2.1546   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -1.0537   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992   -3.1926   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -3.4023   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -2.3754   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645   -2.4940    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -0.9786    2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -1.3818    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -1.2772    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    1.0210    2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    1.0359    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967    0.6048    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    2.0613    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710   -0.6688   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    0.8963   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    2.0329   -0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426    0.6147   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    0.7747    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395   -0.6612    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0217    2.0523    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6953    0.6350    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4717    1.3603   -0.6414 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 10 22  1  0
 22  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 21 54  1  0
M  END

  Mrv0541 05061305432D          

 22 22  0  0  0  0            999 V2000
   17.0156   -0.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4000    4.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6801    0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8596    0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6169    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9024    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5240    1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7035    1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7603    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7590    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7805    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285    3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3680    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4748    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5610    2.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  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
 16  2  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>
HMDB0031091

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
TUQVXFOSXOCQCM-UHFFFAOYSA-N

> <FORMULA>
C19H32O3

> <MOLECULAR_WEIGHT>
308.4556

> <EXACT_MASS>
308.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.13492083179564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(3-methyl-5-pentylfuran-2-yl)nonanoic acid

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
6.196525046666666

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.869512823460774

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6878636215899308

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
90.6354

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(3-methyl-5-pentylfuran-2-yl)nonanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031091
     RDKit          3D
3-Methyl-5-pentyl-2-furannonanoic acid
 54 54  0  0  0  0  0  0  0  0999 V2000
   -7.5223    0.7469   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5779   -0.4172    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484   -0.4054   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481    0.8496   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    1.1043   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    0.1203    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -0.8347   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -1.5344   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -2.6620   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -0.9616    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -1.3841    1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   -0.9212    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    0.5617    1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128    0.9572    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    0.4325   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916    0.9005   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    0.4627    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9889    0.9332    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5728    0.4813   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161   -0.2820   -1.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    0.9333   -1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802   -0.0041    1.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190    1.6404    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4593    0.5665    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8428    0.9509   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1920   -1.3427   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164   -0.3763    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631   -1.3196   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3418   -0.4681   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5259    1.6853   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2004    0.7601   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918    1.0683    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360    2.1546   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -1.0537   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992   -3.1926   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -3.4023   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -2.3754   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645   -2.4940    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -0.9786    2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -1.3818    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -1.2772    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    1.0210    2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    1.0359    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967    0.6048    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    2.0613    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710   -0.6688   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    0.8963   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    2.0329   -0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426    0.6147   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    0.7747    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395   -0.6612    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0217    2.0523    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6953    0.6350    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4717    1.3603   -0.6414 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 10 22  1  0
 22  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 21 54  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      31.762  -1.060   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.880   7.467   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.136   0.347   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.605   0.508   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.818   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.484   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.152   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.151   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.978   1.915   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.485   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.817   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.447   2.076   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.819   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.483   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.590   4.817   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.560   5.961   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.820   3.483   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.153   5.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.150   6.105   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.816   5.335   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.150   7.645   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      25.314   3.803   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   16                                                            
CONECT    3    1    4                                                       
CONECT    4    3    9                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   10                                                       
CONECT    8    6   11                                                       
CONECT    9    4   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   17                                                       
CONECT   13   10   18                                                       
CONECT   14   11   19                                                       
CONECT   15   16   17                                                       
CONECT   16    2   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    HMDB0031091
HETATM    1  C1  UNL     1      -7.522   0.747  -0.058  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.578  -0.417   0.025  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.648  -0.405  -1.193  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.848   0.850  -1.259  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.953   1.104  -0.103  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.865   0.120   0.083  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.507  -0.835  -0.836  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.446  -1.534  -0.239  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.743  -2.662  -0.876  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.232  -0.962   0.992  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.202  -1.384   1.972  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.187  -0.921   1.599  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.304   0.562   1.510  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.713   0.957   1.143  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.187   0.433  -0.164  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.592   0.901  -0.435  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.604   0.463   0.572  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.989   0.933   0.284  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.573   0.481  -0.981  1.00  0.00           C  
HETATM   20  O1  UNL     1       7.016  -0.282  -1.798  1.00  0.00           O  
HETATM   21  O2  UNL     1       8.863   0.933  -1.318  1.00  0.00           O  
HETATM   22  O3  UNL     1      -2.080  -0.004   1.135  1.00  0.00           O  
HETATM   23  H1  UNL     1      -7.019   1.640   0.385  1.00  0.00           H  
HETATM   24  H2  UNL     1      -8.459   0.567   0.509  1.00  0.00           H  
HETATM   25  H3  UNL     1      -7.843   0.951  -1.110  1.00  0.00           H  
HETATM   26  H4  UNL     1      -7.192  -1.343  -0.071  1.00  0.00           H  
HETATM   27  H5  UNL     1      -6.016  -0.376   0.956  1.00  0.00           H  
HETATM   28  H6  UNL     1      -5.063  -1.320  -1.183  1.00  0.00           H  
HETATM   29  H7  UNL     1      -6.342  -0.468  -2.069  1.00  0.00           H  
HETATM   30  H8  UNL     1      -5.526   1.685  -1.475  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.200   0.760  -2.183  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.592   1.068   0.826  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.536   2.155  -0.117  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.897  -1.054  -1.836  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.099  -3.193  -0.147  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.524  -3.402  -1.217  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.207  -2.375  -1.812  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.165  -2.494   2.086  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.462  -0.979   2.979  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.504  -1.382   0.646  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.899  -1.277   2.371  1.00  0.00           H  
HETATM   42  H20 UNL     1       1.101   1.021   2.509  1.00  0.00           H  
HETATM   43  H21 UNL     1       0.601   1.036   0.810  1.00  0.00           H  
HETATM   44  H22 UNL     1       3.397   0.605   1.955  1.00  0.00           H  
HETATM   45  H23 UNL     1       2.829   2.061   1.130  1.00  0.00           H  
HETATM   46  H24 UNL     1       3.171  -0.669  -0.247  1.00  0.00           H  
HETATM   47  H25 UNL     1       2.557   0.896  -0.978  1.00  0.00           H  
HETATM   48  H26 UNL     1       4.561   2.033  -0.467  1.00  0.00           H  
HETATM   49  H27 UNL     1       4.943   0.615  -1.446  1.00  0.00           H  
HETATM   50  H28 UNL     1       5.349   0.775   1.617  1.00  0.00           H  
HETATM   51  H29 UNL     1       5.640  -0.661   0.605  1.00  0.00           H  
HETATM   52  H30 UNL     1       7.022   2.052   0.283  1.00  0.00           H  
HETATM   53  H31 UNL     1       7.695   0.635   1.097  1.00  0.00           H  
HETATM   54  H32 UNL     1       9.472   1.360  -0.641  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    7   22
CONECT    7    8   34
CONECT    8    9   10   10
CONECT    9   35   36   37
CONECT   10   11   22
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20   20   21
CONECT   21   54
END

HMDB0031091
     RDKit          3D
3-Methyl-5-pentyl-2-furannonanoic acid
 54 54  0  0  0  0  0  0  0  0999 V2000
   -7.5223    0.7469   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5779   -0.4172    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484   -0.4054   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481    0.8496   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    1.1043   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    0.1203    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -0.8347   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -1.5344   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -2.6620   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -0.9616    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -1.3841    1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   -0.9212    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    0.5617    1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128    0.9572    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    0.4325   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916    0.9005   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    0.4627    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9889    0.9332    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5728    0.4813   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161   -0.2820   -1.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    0.9333   -1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802   -0.0041    1.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190    1.6404    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4593    0.5665    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8428    0.9509   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1920   -1.3427   -0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164   -0.3763    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631   -1.3196   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3418   -0.4681   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5259    1.6853   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2004    0.7601   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918    1.0683    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360    2.1546   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -1.0537   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992   -3.1926   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -3.4023   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -2.3754   -1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645   -2.4940    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -0.9786    2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -1.3818    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -1.2772    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    1.0210    2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    1.0359    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967    0.6048    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    2.0613    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710   -0.6688   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    0.8963   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    2.0329   -0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426    0.6147   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    0.7747    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395   -0.6612    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0217    2.0523    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6953    0.6350    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4717    1.3603   -0.6414 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 10 22  1  0
 22  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 21 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Methyl-5-pentyl-2-furannonanoate	Generator
10,13-Epoxy-11-methyl-10,12-octadecadienoic acid	HMDB
10,13-Epoxy-11-methyloctadeca-10,12-dienoic acid	HMDB, MeSH
Emod F-acid	HMDB, MeSH
F2 acid	HMDB
Furan fatty acid F18	HMDB
MonoMe(9,5)	HMDB
10,13-Epoxy-11-methyloctadeca-10,12-dienoate	Generator

Chemical Formula

C₁₉H₃₂O₃

Average Molecular Weight

308.4556

Monoisotopic Molecular Weight

308.23514489

IUPAC Name

9-(3-methyl-5-pentylfuran-2-yl)nonanoic acid

Traditional Name

9-(3-methyl-5-pentylfuran-2-yl)nonanoic acid

CAS Registry Number

57818-39-0

SMILES

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

InChI Identifier

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

InChI Key

TUQVXFOSXOCQCM-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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0031091)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031091)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031091)

Source

Endogenous

Endogenous (HMDB: HMDB0031091)

Animal

Animal (HMDB: HMDB0031091)

Exogenous

Food

Food (HMDB: HMDB0031091)

Exogenous (HMDB: HMDB0031091)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031091)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031091)

Lipid metabolism pathway (HMDB: HMDB0031091)

Cellular process

Cell signaling (HMDB: HMDB0031091)

Biochemical process

Lipid transport (HMDB: HMDB0031091)

Role

Biological role

Energy source (HMDB: HMDB0031091)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031091)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	440.00 to 441.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.0078 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.241 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0037 g/L	ALOGPS
logP	6.21	ALOGPS
logP	6.2	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.87	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.44 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	90.64 m³·mol⁻¹	ChemAxon
Polarizability	39.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.973	31661259
DarkChem	[M-H]-	178.306	31661259
DeepCCS	[M+H]+	186.829	30932474
DeepCCS	[M-H]-	184.279	30932474
DeepCCS	[M-2H]-	218.263	30932474
DeepCCS	[M+Na]+	194.552	30932474
AllCCS	[M+H]+	184.7	32859911
AllCCS	[M+H-H2O]+	181.7	32859911
AllCCS	[M+NH4]+	187.5	32859911
AllCCS	[M+Na]+	188.3	32859911
AllCCS	[M-H]-	185.6	32859911
AllCCS	[M+Na-2H]-	187.0	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methyl-5-pentyl-2-furannonanoic acid	CCCCCC1=CC(C)=C(CCCCCCCCC(O)=O)O1	3451.7	Standard polar	33892256
3-Methyl-5-pentyl-2-furannonanoic acid	CCCCCC1=CC(C)=C(CCCCCCCCC(O)=O)O1	2271.2	Standard non polar	33892256
3-Methyl-5-pentyl-2-furannonanoic acid	CCCCCC1=CC(C)=C(CCCCCCCCC(O)=O)O1	2311.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Methyl-5-pentyl-2-furannonanoic acid,1TMS,isomer #1	CCCCCC1=CC(C)=C(CCCCCCCCC(=O)O[Si](C)(C)C)O1	2414.9	Semi standard non polar	33892256
3-Methyl-5-pentyl-2-furannonanoic acid,1TBDMS,isomer #1	CCCCCC1=CC(C)=C(CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O1	2633.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-5-pentyl-2-furannonanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7690000000-c5bbd48128775f6a3fbd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-5-pentyl-2-furannonanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00vu-9562000000-91f955a655e60032d6cf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-5-pentyl-2-furannonanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-5-pentyl-2-furannonanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furannonanoic acid 10V, Positive-QTOF	splash10-0006-0092000000-c8fb52a9e2691ea4596a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furannonanoic acid 20V, Positive-QTOF	splash10-0pbc-7791000000-ddf397335feb6b60f31a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furannonanoic acid 40V, Positive-QTOF	splash10-0zfu-9510000000-5aaa7b8b9a5f546e5aa8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furannonanoic acid 10V, Negative-QTOF	splash10-0a4i-0049000000-c394419cf6e46dbad52b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furannonanoic acid 20V, Negative-QTOF	splash10-0bti-1394000000-228fe2e22858d191555a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furannonanoic acid 40V, Negative-QTOF	splash10-0a4i-9850000000-7f08681678c46225a805	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furannonanoic acid 10V, Positive-QTOF	splash10-0596-0494000000-91ad9daaac1f5b79e71a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furannonanoic acid 20V, Positive-QTOF	splash10-05bf-8961000000-f99ae5d34af72e311858	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furannonanoic acid 40V, Positive-QTOF	splash10-0537-9300000000-b8ddcd2b2265d90ac7fd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furannonanoic acid 10V, Negative-QTOF	splash10-0a4i-0029000000-3ce69093dec9a0bda305	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furannonanoic acid 20V, Negative-QTOF	splash10-0a4r-1296000000-69df5df5e6b5b62935f4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furannonanoic acid 40V, Negative-QTOF	splash10-00s6-2940000000-f44a6ce23cd37596ec05	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB003096

KNApSAcK ID

Not Available

Chemspider ID

2342093

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3085134

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1514431

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3-Methyl-5-pentyl-2-furannonanoic acid (HMDB0031091)

MOL for HMDB0031091 (3-Methyl-5-pentyl-2-furannonanoic acid)

3D MOL for HMDB0031091 (3-Methyl-5-pentyl-2-furannonanoic acid)

3D SDF for HMDB0031091 (3-Methyl-5-pentyl-2-furannonanoic acid)

3D-SDF for HMDB0031091 (3-Methyl-5-pentyl-2-furannonanoic acid)

PDB for HMDB0031091 (3-Methyl-5-pentyl-2-furannonanoic acid)

3D PDB for HMDB0031091 (3-Methyl-5-pentyl-2-furannonanoic acid)

SMILES for HMDB0031091 (3-Methyl-5-pentyl-2-furannonanoic acid)

INCHI for HMDB0031091 (3-Methyl-5-pentyl-2-furannonanoic acid)

Structure for HMDB0031091 (3-Methyl-5-pentyl-2-furannonanoic acid)

3D Structure for HMDB0031091 (3-Methyl-5-pentyl-2-furannonanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra