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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-07 19:58:22 UTC

Update Date

2022-03-07 03:18:04 UTC

HMDB ID

HMDB0112072

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Butyl-3,4-dimethyl-2-furanundecanoic acid

Description

5-Butyl-3,4-dimethyl-2-furanundecanoic 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. 5-Butyl-3,4-dimethyl-2-furanundecanoic acid, in particular, can be described by the shorthand notation 11D4. This refers to its 11-carbon carboxyalkyl moiety, the dimethyl substitutions in the 3- and 4-positions of its furan moiety, and its 4-carbon alkyl moiety. It has been identified in the fish liver.

Structure

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

HMDB0112072
     RDKit          3D
5-Butyl-3,4-dimethyl-2-furanundecanoic acid
 60 60  0  0  0  0  0  0  0  0999 V2000
   -6.4188   -0.5489   -2.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8612    0.7452   -2.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083    0.6702   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109   -0.2504   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -0.3092    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    0.2910    0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529    0.0605    1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    0.6098    2.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -0.3592    2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -0.9545    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    0.1140    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159   -0.4933   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -1.4492   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186   -1.0649   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645   -0.0162   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245    1.3626   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977    2.3038   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715    2.2451   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9099    1.4098   -1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0889    3.1232    0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -0.7431    2.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -1.2731    3.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.9787    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638   -1.8034    1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8745   -1.4521   -2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4409   -0.6733   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6425   -0.4967   -3.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393    1.1680   -3.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280    1.4436   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    1.7225   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712    0.4006   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251    0.1628   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876   -1.2606   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    0.9438    3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    1.4936    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.1872    3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    0.1632    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -1.5982    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -1.6152    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    0.7428    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.7487   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    0.2767   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.1352   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   -2.4196   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -1.7859   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531   -0.8649    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -2.0244   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    0.0411   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153   -0.3196   -2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810    1.4897   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    1.7247   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360    1.8240   -2.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573    3.2968   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0231    4.1264    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -0.5265    4.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -2.2589    3.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -1.4611    4.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -1.9197    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002   -2.8415    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703   -1.4960    2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  7 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  5  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
M  END


  Mrv1652309071721422D          

 24 24  0  0  0  0            999 V2000
   19.3465    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2674    3.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0664    4.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5260    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1905    1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2833    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9978    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4255    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3700    1.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4268    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4469    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8949    3.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1412    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2275    2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112072

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1=C(C)C(C)=C(CCCCCCCCCCC(O)=O)O1

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

> <INCHI_KEY>
HHLJTVKQHLQNRZ-UHFFFAOYSA-N

> <FORMULA>
C21H36O3

> <MOLECULAR_WEIGHT>
336.516

> <EXACT_MASS>
336.266445019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.530502720769746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(5-butyl-3,4-dimethylfuran-2-yl)undecanoic acid

> <ALOGPS_LOGP>
6.72

> <JCHEM_LOGP>
7.154515101000001

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019668046889

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5779333372478033

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
100.27759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(5-butyl-3,4-dimethylfuran-2-yl)undecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112072
     RDKit          3D
5-Butyl-3,4-dimethyl-2-furanundecanoic acid
 60 60  0  0  0  0  0  0  0  0999 V2000
   -6.4188   -0.5489   -2.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8612    0.7452   -2.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083    0.6702   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109   -0.2504   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -0.3092    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    0.2910    0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529    0.0605    1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    0.6098    2.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -0.3592    2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -0.9545    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    0.1140    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159   -0.4933   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -1.4492   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186   -1.0649   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645   -0.0162   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245    1.3626   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977    2.3038   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715    2.2451   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9099    1.4098   -1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0889    3.1232    0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -0.7431    2.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -1.2731    3.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.9787    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638   -1.8034    1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8745   -1.4521   -2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4409   -0.6733   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6425   -0.4967   -3.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393    1.1680   -3.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280    1.4436   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    1.7225   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712    0.4006   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251    0.1628   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876   -1.2606   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    0.9438    3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    1.4936    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.1872    3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    0.1632    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -1.5982    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -1.6152    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    0.7428    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.7487   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    0.2767   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.1352   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   -2.4196   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -1.7859   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531   -0.8649    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -2.0244   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    0.0411   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153   -0.3196   -2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810    1.4897   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    1.7247   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360    1.8240   -2.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573    3.2968   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0231    4.1264    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -0.5265    4.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -2.2589    3.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -1.4611    4.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -1.9197    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002   -2.8415    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703   -1.4960    2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  7 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  5  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
M  END

HEADER    PROTEIN                                 07-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-17         0                                  
HETATM    1  C   UNK     0      36.113   1.681   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.099   6.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.857   8.801   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.582   1.842   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.956   3.249   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.462   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.128   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.796   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.795   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.129   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.461   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.463   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.127   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.424   3.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.797   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.793   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.568   6.150   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.537   7.295   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.798   4.817   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.130   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.460   7.438   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.126   6.668   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      15.460   8.978   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      30.291   5.137   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4    1    5                                                       
CONECT    5    4   14                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   15                                                       
CONECT   13   11   16                                                       
CONECT   14    5   19                                                       
CONECT   15   12   20                                                       
CONECT   16   13   21                                                       
CONECT   17    2   18   19                                                  
CONECT   18    3   17   20                                                  
CONECT   19   14   17   24                                                  
CONECT   20   15   18   24                                                  
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0112072
HETATM    1  C1  UNL     1      -6.419  -0.549  -2.739  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.861   0.745  -2.260  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.108   0.670  -0.955  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.911  -0.250  -1.004  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.193  -0.309   0.273  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.059   0.291   0.529  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.653   0.061   1.754  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.412   0.610   2.309  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.713  -0.359   2.417  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.133  -0.954   1.104  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.592   0.114   0.126  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.016  -0.493  -1.192  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.128  -1.449  -1.096  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.419  -1.065  -0.525  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.265  -0.016  -1.094  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.724   1.363  -1.141  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.798   2.304  -1.741  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.972   2.245  -0.876  1.00  0.00           C  
HETATM   19  O2  UNL     1       7.910   1.410  -1.064  1.00  0.00           O  
HETATM   20  O3  UNL     1       7.089   3.123   0.198  1.00  0.00           O  
HETATM   21  C18 UNL     1      -2.575  -0.743   2.347  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.536  -1.273   3.755  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.546  -0.979   1.418  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.764  -1.803   1.599  1.00  0.00           C  
HETATM   25  H1  UNL     1      -5.875  -1.452  -2.474  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.441  -0.673  -2.274  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.643  -0.497  -3.844  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.239   1.168  -3.076  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.728   1.444  -2.076  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.785   1.722  -0.735  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.771   0.401  -0.108  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.225   0.163  -1.771  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.188  -1.261  -1.389  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.648   0.944   3.360  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.048   1.494   1.716  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.441  -1.187   3.110  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.565   0.163   2.899  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.345  -1.598   0.665  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.007  -1.615   1.282  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.349   0.743   0.592  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.707   0.749  -0.093  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.061   0.277  -1.948  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.100  -1.135  -1.493  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.735  -2.420  -0.649  1.00  0.00           H  
HETATM   45  H21 UNL     1       3.344  -1.786  -2.170  1.00  0.00           H  
HETATM   46  H22 UNL     1       4.353  -0.865   0.599  1.00  0.00           H  
HETATM   47  H23 UNL     1       5.060  -2.024  -0.545  1.00  0.00           H  
HETATM   48  H24 UNL     1       6.188   0.041  -0.422  1.00  0.00           H  
HETATM   49  H25 UNL     1       5.715  -0.320  -2.088  1.00  0.00           H  
HETATM   50  H26 UNL     1       3.881   1.490  -1.837  1.00  0.00           H  
HETATM   51  H27 UNL     1       4.427   1.725  -0.151  1.00  0.00           H  
HETATM   52  H28 UNL     1       6.036   1.824  -2.734  1.00  0.00           H  
HETATM   53  H29 UNL     1       5.357   3.297  -1.867  1.00  0.00           H  
HETATM   54  H30 UNL     1       7.023   4.126   0.031  1.00  0.00           H  
HETATM   55  H31 UNL     1      -2.104  -0.526   4.428  1.00  0.00           H  
HETATM   56  H32 UNL     1      -2.029  -2.259   3.780  1.00  0.00           H  
HETATM   57  H33 UNL     1      -3.578  -1.461   4.131  1.00  0.00           H  
HETATM   58  H34 UNL     1      -5.345  -1.920   0.677  1.00  0.00           H  
HETATM   59  H35 UNL     1      -4.400  -2.842   1.857  1.00  0.00           H  
HETATM   60  H36 UNL     1      -5.370  -1.496   2.476  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   23   23
CONECT    6    7
CONECT    7    8   21   21
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   19   20
CONECT   20   54
CONECT   21   22   23
CONECT   22   55   56   57
CONECT   23   24
CONECT   24   58   59   60
END

HMDB0112072
     RDKit          3D
5-Butyl-3,4-dimethyl-2-furanundecanoic acid
 60 60  0  0  0  0  0  0  0  0999 V2000
   -6.4188   -0.5489   -2.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8612    0.7452   -2.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083    0.6702   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109   -0.2504   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -0.3092    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    0.2910    0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529    0.0605    1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    0.6098    2.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -0.3592    2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -0.9545    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    0.1140    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159   -0.4933   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -1.4492   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186   -1.0649   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645   -0.0162   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245    1.3626   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977    2.3038   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715    2.2451   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9099    1.4098   -1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0889    3.1232    0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -0.7431    2.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -1.2731    3.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.9787    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638   -1.8034    1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8745   -1.4521   -2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4409   -0.6733   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6425   -0.4967   -3.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393    1.1680   -3.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280    1.4436   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    1.7225   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712    0.4006   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251    0.1628   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876   -1.2606   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    0.9438    3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    1.4936    1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.1872    3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    0.1632    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -1.5982    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -1.6152    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    0.7428    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.7487   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    0.2767   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.1352   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   -2.4196   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -1.7859   -2.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531   -0.8649    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -2.0244   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    0.0411   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153   -0.3196   -2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810    1.4897   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    1.7247   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360    1.8240   -2.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573    3.2968   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0231    4.1264    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -0.5265    4.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -2.2589    3.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -1.4611    4.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -1.9197    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002   -2.8415    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703   -1.4960    2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  7 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  5  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-(3,4-Dimethyl-5-butylfuran-2-yl)-undecanoate	Generator
11D4	SMPDB, HMDB
DiMe(11,4)	SMPDB, HMDB
11-(5-butyl-3,4-dimethyl-2-furyl)undecanoic acid	SMPDB, HMDB
5-butyl-3,4-dimethyl-2-furanundecanoic acid	SMPDB
12,15-epoxy-13,14-dimethyl-12,14-nonadecadienoic acid	SMPDB, HMDB
12,15-epoxy-13,14-dimethylnonadeca-12,14-dienoic acid	SMPDB, HMDB
11-(5-butyl-3,4-dimethylfuran-2-yl)undecanoic acid	SMPDB, HMDB
11-(5-Butyl-3,4-dimethylfuran-2-yl)undecanoate	Generator, HMDB
5-Butyl-3,4-dimethyl-2-furanundecanoate	Generator

Chemical Formula

C₂₁H₃₆O₃

Average Molecular Weight

336.516

Monoisotopic Molecular Weight

336.266445019

IUPAC Name

11-(5-butyl-3,4-dimethylfuran-2-yl)undecanoic acid

Traditional Name

11-(5-butyl-3,4-dimethylfuran-2-yl)undecanoic acid

CAS Registry Number

107473-41-6

SMILES

CCCCC1=C(C)C(C)=C(CCCCCCCCCCC(O)=O)O1

InChI Identifier

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

InChI Key

HHLJTVKQHLQNRZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Furanoid fatty acid
Heterocyclic fatty acid
Furan
Heteroaromatic compound
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.72	ALOGPS
logP	7.15	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.44 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	100.28 m³·mol⁻¹	ChemAxon
Polarizability	43.53 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]+	182.74	31661259
DarkChem	[M-H]-	183.808	31661259
DeepCCS	[M+H]+	192.838	30932474
DeepCCS	[M-H]-	190.48	30932474
DeepCCS	[M-2H]-	223.421	30932474
DeepCCS	[M+Na]+	199.11	30932474
AllCCS	[M+H]+	193.0	32859911
AllCCS	[M+H-H2O]+	190.3	32859911
AllCCS	[M+NH4]+	195.6	32859911
AllCCS	[M+Na]+	196.3	32859911
AllCCS	[M-H]-	192.9	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	196.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Butyl-3,4-dimethyl-2-furanundecanoic acid	CCCCC1=C(C)C(C)=C(CCCCCCCCCCC(O)=O)O1	3626.6	Standard polar	33892256
5-Butyl-3,4-dimethyl-2-furanundecanoic acid	CCCCC1=C(C)C(C)=C(CCCCCCCCCCC(O)=O)O1	2435.5	Standard non polar	33892256
5-Butyl-3,4-dimethyl-2-furanundecanoic acid	CCCCC1=C(C)C(C)=C(CCCCCCCCCCC(O)=O)O1	2527.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Butyl-3,4-dimethyl-2-furanundecanoic acid,1TMS,isomer #1	CCCCC1=C(C)C(C)=C(CCCCCCCCCCC(=O)O[Si](C)(C)C)O1	2624.7	Semi standard non polar	33892256
5-Butyl-3,4-dimethyl-2-furanundecanoic acid,1TBDMS,isomer #1	CCCCC1=C(C)C(C)=C(CCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O1	2879.9	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 - 5-Butyl-3,4-dimethyl-2-furanundecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00vu-8693000000-7fea695477a7c24685ba	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Butyl-3,4-dimethyl-2-furanundecanoic 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 - 5-Butyl-3,4-dimethyl-2-furanundecanoic acid 10V, Positive-QTOF	splash10-014i-0029000000-7767e8fdbee164153760	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Butyl-3,4-dimethyl-2-furanundecanoic acid 20V, Positive-QTOF	splash10-0f96-4984000000-dbebc160d67ec398c0d1	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Butyl-3,4-dimethyl-2-furanundecanoic acid 40V, Positive-QTOF	splash10-0udm-9650000000-3eae349837b0684e1b18	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Butyl-3,4-dimethyl-2-furanundecanoic acid 10V, Negative-QTOF	splash10-000i-0019000000-0738b3e7d72e37c2af56	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Butyl-3,4-dimethyl-2-furanundecanoic acid 20V, Negative-QTOF	splash10-014u-1369000000-236b9f7ad345f1dd6285	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Butyl-3,4-dimethyl-2-furanundecanoic acid 40V, Negative-QTOF	splash10-0ab9-7950000000-560228825485443e867e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Butyl-3,4-dimethyl-2-furanundecanoic acid 10V, Negative-QTOF	splash10-000i-0009000000-8097d552710e34d9e272	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Butyl-3,4-dimethyl-2-furanundecanoic acid 20V, Negative-QTOF	splash10-00kr-0029000000-4befd8b0f6c831677902	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Butyl-3,4-dimethyl-2-furanundecanoic acid 40V, Negative-QTOF	splash10-0006-5962000000-1928f1f9cd52ddc37d79	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Butyl-3,4-dimethyl-2-furanundecanoic acid 10V, Positive-QTOF	splash10-0gbi-0239000000-460be721318174cd6667	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Butyl-3,4-dimethyl-2-furanundecanoic acid 20V, Positive-QTOF	splash10-1029-6977000000-0ab460a94aac60a26680	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Butyl-3,4-dimethyl-2-furanundecanoic acid 40V, Positive-QTOF	splash10-0a4i-9500000000-b63d913739ec75a26b10	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13963852

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

Ishii K, Okajima H, Koyamatsu T, Okada Y, Watanabe H: The composition of furan fatty acids in the crayfish. Lipids. 1988 Jul;23(7):694-700. doi: 10.1007/BF02535671. [PubMed:27520122 ]
Vetter W, Wendlinger C (2013). Furan fatty acids – valuable minor fatty acids in food. Lipid Technology.

Showing metabocard for 5-Butyl-3,4-dimethyl-2-furanundecanoic acid (HMDB0112072)

MOL for HMDB0112072 (5-Butyl-3,4-dimethyl-2-furanundecanoic acid)

3D MOL for HMDB0112072 (5-Butyl-3,4-dimethyl-2-furanundecanoic acid)

3D SDF for HMDB0112072 (5-Butyl-3,4-dimethyl-2-furanundecanoic acid)

3D-SDF for HMDB0112072 (5-Butyl-3,4-dimethyl-2-furanundecanoic acid)

PDB for HMDB0112072 (5-Butyl-3,4-dimethyl-2-furanundecanoic acid)

3D PDB for HMDB0112072 (5-Butyl-3,4-dimethyl-2-furanundecanoic acid)

SMILES for HMDB0112072 (5-Butyl-3,4-dimethyl-2-furanundecanoic acid)

INCHI for HMDB0112072 (5-Butyl-3,4-dimethyl-2-furanundecanoic acid)

Structure for HMDB0112072 (5-Butyl-3,4-dimethyl-2-furanundecanoic acid)

3D Structure for HMDB0112072 (5-Butyl-3,4-dimethyl-2-furanundecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra