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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-07 19:59:49 UTC

Update Date

2022-03-07 03:18:04 UTC

HMDB ID

HMDB0112078

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,4-Dimethyl-5-propyl-2-furantridecanoic acid

Description

3,4-Dimethyl-5-propyl-2-furantridecanoic 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-propyl-2-furantridecanoic acid, in particular, can be described by the shorthand notation 13D3. This refers to its 13-carbon carboxyalkyl moiety, the dimethyl substitutions in the 3- and 4-positions of its furan moiety, and its 3-carbon alkyl moiety.

Structure

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

HMDB0112078
     RDKit          3D
3,4-Dimethyl-5-propyl-2-furantridecanoic acid
 63 63  0  0  0  0  0  0  0  0999 V2000
   -5.3717    3.8938   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073    2.5544   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215    1.7672   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    0.4781   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    0.1267    0.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -1.1083    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -1.8526    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -2.8595    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -2.2038   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -1.2408    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -1.9551    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -1.0637    2.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166   -0.4188    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881    0.4717    1.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    1.1414    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991    0.1203    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959    0.5889   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818    1.4071   -1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962    2.7360   -1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686    3.4188   -0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349    3.3332   -2.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -1.5436    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239   -2.8481    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065   -0.5405   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0176   -0.5658   -1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361    3.8423   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308    4.6023   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433    4.2108   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0154    1.9203   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361    2.7238    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098    1.6552   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607    2.3257   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -2.3927    2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986   -1.1599    2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878   -3.5305    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -3.5457    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -1.6152   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -2.9861   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -0.7223   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -0.4537    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -2.5283    2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288   -2.7529    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7836   -1.6843    2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -1.2990    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    0.1500    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377   -0.1454    2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    1.2237    2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364    1.6767    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    1.8673    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0682   -0.5929   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6414    1.1351   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194    1.5177   -2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4486    0.8477   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174    4.2235   -2.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9596   -2.5910    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779   -3.5673    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -3.2320   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   -1.5167   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0309    0.2513   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9618   -0.5133   -0.9081 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  2  0
 19 21  1  0
  6 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  4  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
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 21 57  1  0
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 25 62  1  0
 25 63  1  0
M  END


  Mrv1652309071721502D          

 25 25  0  0  0  0            999 V2000
   21.1925    1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9339    4.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7329    5.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8569    2.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5208    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8064    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2353    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0919    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9498    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3774    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6643    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6630    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3787    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9485    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0364    2.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0932    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2340    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1134    4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5613    4.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7009    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8077    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8051    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8939    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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  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 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 16 13  1  0  0  0  0
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 18  2  1  0  0  0  0
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 20 15  1  0  0  0  0
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 21 16  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112078

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H38O3/c1-4-15-20-18(2)19(3)21(25-20)16-13-11-9-7-5-6-8-10-12-14-17-22(23)24/h4-17H2,1-3H3,(H,23,24)

> <INCHI_KEY>
IGZNOKSSNQTWMY-UHFFFAOYSA-N

> <FORMULA>
C22H38O3

> <MOLECULAR_WEIGHT>
350.543

> <EXACT_MASS>
350.282095084

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.669289415786416

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-(3,4-dimethyl-5-propylfuran-2-yl)tridecanoic acid

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
7.5990837660000015

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.95201966805138

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5777811903646284

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
104.87859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(3,4-dimethyl-5-propylfuran-2-yl)tridecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112078
     RDKit          3D
3,4-Dimethyl-5-propyl-2-furantridecanoic acid
 63 63  0  0  0  0  0  0  0  0999 V2000
   -5.3717    3.8938   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073    2.5544   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215    1.7672   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    0.4781   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    0.1267    0.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -1.1083    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -1.8526    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -2.8595    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -2.2038   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -1.2408    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -1.9551    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -1.0637    2.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166   -0.4188    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881    0.4717    1.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    1.1414    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991    0.1203    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959    0.5889   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818    1.4071   -1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962    2.7360   -1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686    3.4188   -0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349    3.3332   -2.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -1.5436    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239   -2.8481    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065   -0.5405   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0176   -0.5658   -1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361    3.8423   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308    4.6023   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433    4.2108   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0154    1.9203   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361    2.7238    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098    1.6552   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607    2.3257   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1878   -3.5305    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -3.5457    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -1.6152   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -2.9861   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -0.7223   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -0.4537    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -2.5283    2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288   -2.7529    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -0.2986    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -1.6843    2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -1.2990    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    0.1500    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377   -0.1454    2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    1.2237    2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364    1.6767    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    1.8673    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214   -0.5590    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -0.5929   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3462   -0.3237   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6414    1.1351   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194    1.5177   -2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4486    0.8477   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174    4.2235   -2.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9596   -2.5910    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779   -3.5673    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -3.2320   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   -1.5167   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0309    0.2513   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9618   -0.5133   -0.9081 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  2  0
 19 21  1  0
  6 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  4  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  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      39.559   3.176   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.077   7.645   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.835  10.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.933   4.582   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.106   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.772   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.439   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.438   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.773   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.105   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.107   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.771   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.440   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.437   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.401   4.743   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.774   8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.103   8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.545   7.484   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.515   8.628   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.775   6.150   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.108   8.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.770   8.772   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.436   8.002   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      17.770  10.312   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      35.269   6.471   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4    1   15                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   16                                                       
CONECT   14   12   17                                                       
CONECT   15    4   20                                                       
CONECT   16   13   21                                                       
CONECT   17   14   22                                                       
CONECT   18    2   19   20                                                  
CONECT   19    3   18   21                                                  
CONECT   20   15   18   25                                                  
CONECT   21   16   19   25                                                  
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0112078
HETATM    1  C1  UNL     1      -5.372   3.894  -1.161  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.107   2.554  -0.549  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.022   1.767  -1.261  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.891   0.478  -0.533  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.956   0.127   0.287  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.168  -1.108   0.751  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.311  -1.853   1.710  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.489  -2.859   0.913  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.619  -2.204  -0.119  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.322  -1.241   0.539  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.199  -1.955   1.534  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.174  -1.064   2.243  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.117  -0.419   1.226  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.088   0.472   1.953  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.027   1.141   0.942  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.799   0.120   0.202  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.796   0.589  -0.774  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.282   1.407  -1.891  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.796   2.736  -1.594  1.00  0.00           C  
HETATM   20  O2  UNL     1       6.069   3.419  -0.555  1.00  0.00           O  
HETATM   21  O3  UNL     1       4.935   3.333  -2.552  1.00  0.00           O  
HETATM   22  C19 UNL     1      -4.335  -1.544   0.159  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.024  -2.848   0.341  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.807  -0.540  -0.663  1.00  0.00           C  
HETATM   25  C22 UNL     1      -6.018  -0.566  -1.488  1.00  0.00           C  
HETATM   26  H1  UNL     1      -6.236   3.842  -1.858  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.631   4.602  -0.355  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.443   4.211  -1.706  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.015   1.920  -0.491  1.00  0.00           H  
HETATM   30  H5  UNL     1      -4.736   2.724   0.493  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.310   1.655  -2.308  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.061   2.326  -1.251  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.961  -2.393   2.438  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.699  -1.160   2.284  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.188  -3.531   0.325  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.956  -3.546   1.595  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.279  -1.615  -0.798  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.086  -2.986  -0.705  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.932  -0.722  -0.243  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.288  -0.454   1.044  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.604  -2.528   2.277  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.729  -2.753   0.941  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.598  -0.299   2.791  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.784  -1.684   2.915  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.612  -1.299   0.734  1.00  0.00           H  
HETATM   46  H21 UNL     1       2.602   0.150   0.456  1.00  0.00           H  
HETATM   47  H22 UNL     1       4.738  -0.145   2.630  1.00  0.00           H  
HETATM   48  H23 UNL     1       3.565   1.224   2.571  1.00  0.00           H  
HETATM   49  H24 UNL     1       4.336   1.677   0.227  1.00  0.00           H  
HETATM   50  H25 UNL     1       5.674   1.867   1.478  1.00  0.00           H  
HETATM   51  H26 UNL     1       6.321  -0.559   0.949  1.00  0.00           H  
HETATM   52  H27 UNL     1       5.068  -0.593  -0.328  1.00  0.00           H  
HETATM   53  H28 UNL     1       7.346  -0.324  -1.166  1.00  0.00           H  
HETATM   54  H29 UNL     1       7.641   1.135  -0.226  1.00  0.00           H  
HETATM   55  H30 UNL     1       7.119   1.518  -2.673  1.00  0.00           H  
HETATM   56  H31 UNL     1       5.449   0.848  -2.449  1.00  0.00           H  
HETATM   57  H32 UNL     1       5.217   4.223  -2.956  1.00  0.00           H  
HETATM   58  H33 UNL     1      -5.960  -2.591   0.927  1.00  0.00           H  
HETATM   59  H34 UNL     1      -4.478  -3.567   0.954  1.00  0.00           H  
HETATM   60  H35 UNL     1      -5.400  -3.232  -0.619  1.00  0.00           H  
HETATM   61  H36 UNL     1      -6.104  -1.517  -2.091  1.00  0.00           H  
HETATM   62  H37 UNL     1      -6.031   0.251  -2.252  1.00  0.00           H  
HETATM   63  H38 UNL     1      -6.962  -0.513  -0.908  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   24   24
CONECT    5    6
CONECT    6    7   22   22
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   53   54
CONECT   18   19   55   56
CONECT   19   20   20   21
CONECT   21   57
CONECT   22   23   24
CONECT   23   58   59   60
CONECT   24   25
CONECT   25   61   62   63
END

HMDB0112078
     RDKit          3D
3,4-Dimethyl-5-propyl-2-furantridecanoic acid
 63 63  0  0  0  0  0  0  0  0999 V2000
   -5.3717    3.8938   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073    2.5544   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215    1.7672   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    0.4781   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    0.1267    0.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -1.1083    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -1.8526    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -2.8595    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -2.2038   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -1.2408    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -1.9551    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -1.0637    2.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166   -0.4188    1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881    0.4717    1.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    1.1414    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991    0.1203    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959    0.5889   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818    1.4071   -1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962    2.7360   -1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686    3.4188   -0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349    3.3332   -2.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -1.5436    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239   -2.8481    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065   -0.5405   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0176   -0.5658   -1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361    3.8423   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308    4.6023   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433    4.2108   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0154    1.9203   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361    2.7238    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098    1.6552   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607    2.3257   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -2.3927    2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986   -1.1599    2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878   -3.5305    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -3.5457    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -1.6152   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -2.9861   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -0.7223   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -0.4537    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -2.5283    2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288   -2.7529    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -0.2986    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -1.6843    2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -1.2990    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    0.1500    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377   -0.1454    2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    1.2237    2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364    1.6767    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    1.8673    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214   -0.5590    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -0.5929   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3462   -0.3237   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6414    1.1351   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194    1.5177   -2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4486    0.8477   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174    4.2235   -2.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9596   -2.5910    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779   -3.5673    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -3.2320   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   -1.5167   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0309    0.2513   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9618   -0.5133   -0.9081 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  2  0
 19 21  1  0
  6 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  4  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-Dimethyl-5-propyl-2-furantridecanoate	Generator
13-(3,4-Dimethyl-5-propylfuran-2-yl)-tridecanoate	HMDB
13D3	HMDB
DiMe(13,3)	HMDB
13-(3,4-Dimethyl-5-propyl-2-furyl)tridecanoic acid	HMDB
3,4-dimethyl-5-propyl-2-furantridecanoic acid	HMDB
14,17-Epoxy-15,16-dimethyl-14,16-eicosanoic acid	HMDB
14,17-Epoxy-15,16-dimethyleicosa-14,16-dienoic acid	HMDB
13-(3,4-Dimethyl-5-propylfuran-2-yl)tridecanoic acid	HMDB
13-(3,4-DIMETHYL-5-propylfuran-2-yl)tridecanoate	HMDB
3,4-dimethyl-5-propyl-2-furantridecanoate	HMDB
14,17-epoxy-15,16-dimethyleicosa-14,16-dienoic acid	SMPDB, HMDB

Chemical Formula

C₂₂H₃₈O₃

Average Molecular Weight

350.543

Monoisotopic Molecular Weight

350.282095084

IUPAC Name

13-(3,4-dimethyl-5-propylfuran-2-yl)tridecanoic acid

Traditional Name

13-(3,4-dimethyl-5-propylfuran-2-yl)tridecanoic acid

CAS Registry Number

116627-43-1

SMILES

CCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(O)=O)O1

InChI Identifier

InChI=1S/C22H38O3/c1-4-15-20-18(2)19(3)21(25-20)16-13-11-9-7-5-6-8-10-12-14-17-22(23)24/h4-17H2,1-3H3,(H,23,24)

InChI Key

IGZNOKSSNQTWMY-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

Exogenous (HMDB: HMDB0112078)

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	7.05	ALOGPS
logP	7.6	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	15	ChemAxon
Refractivity	104.88 m³·mol⁻¹	ChemAxon
Polarizability	45.67 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]+	187.765	31661259
DarkChem	[M-H]-	188.59	31661259
DeepCCS	[M+H]+	193.14	30932474
DeepCCS	[M-H]-	190.782	30932474
DeepCCS	[M-2H]-	223.669	30932474
DeepCCS	[M+Na]+	199.233	30932474
AllCCS	[M+H]+	197.3	32859911
AllCCS	[M+H-H2O]+	194.7	32859911
AllCCS	[M+NH4]+	199.7	32859911
AllCCS	[M+Na]+	200.4	32859911
AllCCS	[M-H]-	196.6	32859911
AllCCS	[M+Na-2H]-	198.6	32859911
AllCCS	[M+HCOO]-	201.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	10.83 minutes	32390414
Predicted by Siyang on May 30, 2022	27.4945 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.85 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3038.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	814.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	308.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	426.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	634.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1117.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1187.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	103.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2500.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	817.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2492.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	874.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	566.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	623.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	650.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dimethyl-5-propyl-2-furantridecanoic acid	CCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(O)=O)O1	3731.6	Standard polar	33892256
3,4-Dimethyl-5-propyl-2-furantridecanoic acid	CCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(O)=O)O1	2540.7	Standard non polar	33892256
3,4-Dimethyl-5-propyl-2-furantridecanoic acid	CCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(O)=O)O1	2625.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dimethyl-5-propyl-2-furantridecanoic acid,1TMS,isomer #1	CCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)O[Si](C)(C)C)O1	2730.8	Semi standard non polar	33892256
3,4-Dimethyl-5-propyl-2-furantridecanoic acid,1TBDMS,isomer #1	CCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O1	2986.5	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-propyl-2-furantridecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0kkl-6692100000-8e18125a5ae0afeda5d1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dimethyl-5-propyl-2-furantridecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-2691000000-4ab207083460d015e526	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dimethyl-5-propyl-2-furantridecanoic 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-propyl-2-furantridecanoic acid 10V, Positive-QTOF	splash10-001i-0009000000-5582161114415862a5ee	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-propyl-2-furantridecanoic acid 20V, Positive-QTOF	splash10-0ka9-1957000000-f1dae8d037dd5d9c8c0a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-propyl-2-furantridecanoic acid 40V, Positive-QTOF	splash10-000j-7930000000-36c532b4bfab0896fa64	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-propyl-2-furantridecanoic acid 10V, Negative-QTOF	splash10-0002-0009000000-040bf317de20cc4105aa	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-propyl-2-furantridecanoic acid 20V, Negative-QTOF	splash10-0532-0209000000-889b241f2334eb0863f6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-propyl-2-furantridecanoic acid 40V, Negative-QTOF	splash10-0a4i-8932000000-9e2205994420a9ee1792	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-propyl-2-furantridecanoic acid 10V, Negative-QTOF	splash10-0002-0009000000-532577e0c465c51348f3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-propyl-2-furantridecanoic acid 20V, Negative-QTOF	splash10-0532-1009000000-955445a3c734ca1df5b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-propyl-2-furantridecanoic acid 40V, Negative-QTOF	splash10-007o-9411000000-febd695597259cd69205	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-propyl-2-furantridecanoic acid 10V, Positive-QTOF	splash10-100r-0119000000-3ab56941339ab8f84766	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-propyl-2-furantridecanoic acid 20V, Positive-QTOF	splash10-067i-4529000000-d04df69916291faa6c2a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-propyl-2-furantridecanoic acid 40V, Positive-QTOF	splash10-0ac0-9400000000-058290480c579eeb4e9b	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

57494631

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71374382

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1636691

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 ]
Vetter W, Wendlinger C (2013). Furan fatty acids – valuable minor fatty acids in food. Lipid Technology.
Vetter W, Ulms K, Wendlinger C, van Rijn J (2016). Novel non-methylated furan fatty acids in fish from a zero discharge aquaculture system. NFS Journal.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3,4-Dimethyl-5-propyl-2-furantridecanoic acid (HMDB0112078)

MOL for HMDB0112078 (3,4-Dimethyl-5-propyl-2-furantridecanoic acid)

3D MOL for HMDB0112078 (3,4-Dimethyl-5-propyl-2-furantridecanoic acid)

3D SDF for HMDB0112078 (3,4-Dimethyl-5-propyl-2-furantridecanoic acid)

3D-SDF for HMDB0112078 (3,4-Dimethyl-5-propyl-2-furantridecanoic acid)

PDB for HMDB0112078 (3,4-Dimethyl-5-propyl-2-furantridecanoic acid)

3D PDB for HMDB0112078 (3,4-Dimethyl-5-propyl-2-furantridecanoic acid)

SMILES for HMDB0112078 (3,4-Dimethyl-5-propyl-2-furantridecanoic acid)

INCHI for HMDB0112078 (3,4-Dimethyl-5-propyl-2-furantridecanoic acid)

Structure for HMDB0112078 (3,4-Dimethyl-5-propyl-2-furantridecanoic acid)

3D Structure for HMDB0112078 (3,4-Dimethyl-5-propyl-2-furantridecanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra