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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:09 UTC

Update Date

2022-03-07 02:52:50 UTC

HMDB ID

HMDB0031126

Secondary Accession Numbers

HMDB31126

Metabolite Identification

Common Name

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

Description

3,4-dimethyl-5-pentyl-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. 3,4-dimethyl-5-pentyl-2-furanundecanoic acid, in particular, can be described by the shorthand notation 11D5. This refers to its 11-carbon carboxyalkyl moiety, the dimethyl substitutions in the 3- and 4-positions of its furan moiety, and its 5-carbon alkyl moiety. It is found in animal foods, fish lipids, and is a component of F acid fraction present in beef blood serum.

Structure

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

HMDB0031126
     RDKit          3D
3,4-Dimethyl-5-pentyl-2-furanundecanoic acid
 63 63  0  0  0  0  0  0  0  0999 V2000
   -7.2587    0.9327   -2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4576   -0.5374   -1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0788   -1.1952   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304   -0.5013   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783   -1.2114   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -0.5570    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    0.2681    0.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    0.6531    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    1.5928    1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    2.0229    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.9159   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398    0.1347   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.0335    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    0.3130    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102   -0.7912   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -0.3363   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123    0.6736   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047    0.1694   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642   -0.9841   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0817   -1.6129   -0.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865   -1.3937   -2.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.0323    2.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    0.1664    3.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -0.7316    1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081   -1.5860    2.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2496    1.3736   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8914    1.4949   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5858    1.0443   -2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0472   -1.0521   -2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9786   -0.6005   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025   -2.2660   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614   -1.1256   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983   -0.5718    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098    0.5749   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -2.2790   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252   -1.0919   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    2.5040    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    1.1773    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531    2.8401    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619    2.4857   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261    1.4015   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    0.2452   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -0.4397    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -0.6156   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    1.4526   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    1.8807    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804    1.0747    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108   -0.1083    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   -1.5553   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5466   -1.2733    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811   -1.2168   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476    0.1096   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068    1.5848   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    1.0011   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2518    1.0022   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2409   -0.1650    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850   -1.5823   -3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    1.2535    4.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   -0.1305    4.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226   -0.4538    4.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784   -0.9983    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -1.9915    3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166   -2.4534    1.8889 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
  8 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  6  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
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 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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 23 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
M  END


  Mrv0541 05061305442D          

 25 25  0  0  0  0            999 V2000
   19.6821    0.1469    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
   19.3465    0.9005    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
   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
   18.1905    1.7404    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  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 18  1  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
 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>
HMDB0031126

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
MCTXSZNBSIMKTO-UHFFFAOYSA-N

> <FORMULA>
C22H38O3

> <MOLECULAR_WEIGHT>
350.5353

> <EXACT_MASS>
350.282095082

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
45.72838589909177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoic acid

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
7.5990837660000015

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952020083978655

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0535606430380273

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
104.87859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031126
     RDKit          3D
3,4-Dimethyl-5-pentyl-2-furanundecanoic acid
 63 63  0  0  0  0  0  0  0  0999 V2000
   -7.2587    0.9327   -2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4576   -0.5374   -1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0788   -1.1952   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304   -0.5013   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783   -1.2114   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -0.5570    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    0.2681    0.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    0.6531    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    1.5928    1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    2.0229    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.9159   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398    0.1347   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.0335    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    0.3130    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102   -0.7912   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -0.3363   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123    0.6736   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047    0.1694   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642   -0.9841   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0817   -1.6129   -0.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865   -1.3937   -2.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.0323    2.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    0.1664    3.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -0.7316    1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081   -1.5860    2.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2496    1.3736   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8914    1.4949   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5858    1.0443   -2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0472   -1.0521   -2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9786   -0.6005   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025   -2.2660   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614   -1.1256   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7304    2.5040    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    1.1773    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531    2.8401    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619    2.4857   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261    1.4015   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    0.2452   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -0.4397    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -0.6156   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    1.4526   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    1.8807    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804    1.0747    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108   -0.1083    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   -1.5553   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5466   -1.2733    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811   -1.2168   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476    0.1096   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068    1.5848   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    1.0011   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2518    1.0022   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2409   -0.1650    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850   -1.5823   -3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    1.2535    4.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   -0.1305    4.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226   -0.4538    4.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784   -0.9983    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -1.9915    3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166   -2.4534    1.8889 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
  8 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  6  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
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 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                                 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      36.740   0.274   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      36.113   1.681   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.582   1.842   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      24.795   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.794   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      33.956   3.249   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.463   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.127   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.424   3.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.797   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.793   6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.568   6.150   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.537   7.295   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.798   4.817   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.130   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.460   7.438   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.126   6.668   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      15.460   8.978   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      30.291   5.137   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4    1    5                                                       
CONECT    5    4   12                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   13                                                       
CONECT   11    9   14                                                       
CONECT   12    5   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   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    HMDB0031126
HETATM    1  C1  UNL     1      -7.259   0.933  -2.103  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.458  -0.537  -1.732  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.079  -1.195  -1.655  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.230  -0.501  -0.598  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.878  -1.211  -0.583  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.005  -0.557   0.450  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.014   0.268   0.263  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.463   0.653   1.384  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.310   1.593   1.520  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.209   2.023   0.193  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.706   0.916  -0.674  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.840   0.135  -0.067  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.010   1.033   0.200  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.166   0.313   0.804  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.710  -0.791  -0.038  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.211  -0.336  -1.389  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.312   0.674  -1.272  1.00  0.00           C  
HETATM   18  C17 UNL     1       7.505   0.169  -0.543  1.00  0.00           C  
HETATM   19  C18 UNL     1       8.164  -0.984  -1.177  1.00  0.00           C  
HETATM   20  O2  UNL     1       9.082  -1.613  -0.583  1.00  0.00           O  
HETATM   21  O3  UNL     1       7.787  -1.394  -2.439  1.00  0.00           O  
HETATM   22  C19 UNL     1      -2.144   0.032   2.423  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.874   0.166   3.876  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.118  -0.732   1.817  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.108  -1.586   2.507  1.00  0.00           C  
HETATM   26  H1  UNL     1      -8.250   1.374  -2.381  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.891   1.495  -1.219  1.00  0.00           H  
HETATM   28  H3  UNL     1      -6.586   1.044  -2.962  1.00  0.00           H  
HETATM   29  H4  UNL     1      -8.047  -1.052  -2.516  1.00  0.00           H  
HETATM   30  H5  UNL     1      -7.979  -0.600  -0.768  1.00  0.00           H  
HETATM   31  H6  UNL     1      -6.203  -2.266  -1.403  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.561  -1.126  -2.623  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.698  -0.572   0.405  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.110   0.575  -0.825  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.985  -2.279  -0.373  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.425  -1.092  -1.585  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.730   2.504   2.025  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.430   1.177   2.200  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.953   2.840   0.267  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.662   2.486  -0.359  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.126   1.401  -1.603  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.083   0.245  -1.033  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.521  -0.440   0.827  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.165  -0.616  -0.818  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.327   1.453  -0.786  1.00  0.00           H  
HETATM   46  H21 UNL     1       2.749   1.881   0.884  1.00  0.00           H  
HETATM   47  H22 UNL     1       4.980   1.075   0.965  1.00  0.00           H  
HETATM   48  H23 UNL     1       3.911  -0.108   1.794  1.00  0.00           H  
HETATM   49  H24 UNL     1       3.913  -1.555  -0.148  1.00  0.00           H  
HETATM   50  H25 UNL     1       5.547  -1.273   0.503  1.00  0.00           H  
HETATM   51  H26 UNL     1       5.581  -1.217  -1.936  1.00  0.00           H  
HETATM   52  H27 UNL     1       4.348   0.110  -1.936  1.00  0.00           H  
HETATM   53  H28 UNL     1       5.907   1.585  -0.775  1.00  0.00           H  
HETATM   54  H29 UNL     1       6.603   1.001  -2.295  1.00  0.00           H  
HETATM   55  H30 UNL     1       8.252   1.002  -0.358  1.00  0.00           H  
HETATM   56  H31 UNL     1       7.241  -0.165   0.501  1.00  0.00           H  
HETATM   57  H32 UNL     1       8.385  -1.582  -3.210  1.00  0.00           H  
HETATM   58  H33 UNL     1      -1.710   1.254   4.121  1.00  0.00           H  
HETATM   59  H34 UNL     1      -2.757  -0.131   4.469  1.00  0.00           H  
HETATM   60  H35 UNL     1      -1.023  -0.454   4.205  1.00  0.00           H  
HETATM   61  H36 UNL     1      -4.978  -0.998   2.860  1.00  0.00           H  
HETATM   62  H37 UNL     1      -3.604  -1.991   3.413  1.00  0.00           H  
HETATM   63  H38 UNL     1      -4.417  -2.453   1.889  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   24   24
CONECT    7    8
CONECT    8    9   22   22
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

HMDB0031126
     RDKit          3D
3,4-Dimethyl-5-pentyl-2-furanundecanoic acid
 63 63  0  0  0  0  0  0  0  0999 V2000
   -7.2587    0.9327   -2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4576   -0.5374   -1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0788   -1.1952   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304   -0.5013   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783   -1.2114   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -0.5570    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    0.2681    0.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    0.6531    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    1.5928    1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    2.0229    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.9159   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398    0.1347   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.0335    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    0.3130    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102   -0.7912   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -0.3363   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123    0.6736   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047    0.1694   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642   -0.9841   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0817   -1.6129   -0.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865   -1.3937   -2.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.0323    2.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    0.1664    3.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -0.7316    1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081   -1.5860    2.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2496    1.3736   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8914    1.4949   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5858    1.0443   -2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0472   -1.0521   -2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9786   -0.6005   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025   -2.2660   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614   -1.1256   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983   -0.5718    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098    0.5749   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -2.2790   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252   -1.0919   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    2.5040    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    1.1773    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531    2.8401    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619    2.4857   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261    1.4015   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    0.2452   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -0.4397    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -0.6156   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    1.4526   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    1.8807    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804    1.0747    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108   -0.1083    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   -1.5553   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5466   -1.2733    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811   -1.2168   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476    0.1096   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068    1.5848   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    1.0011   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2518    1.0022   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2409   -0.1650    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850   -1.5823   -3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    1.2535    4.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   -0.1305    4.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226   -0.4538    4.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784   -0.9983    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -1.9915    3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166   -2.4534    1.8889 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
  8 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  6  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
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 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-pentyl-2-furanundecanoate	Generator
12,15-Epoxy-13,14-dimethyleicosa-12,14-dienoic acid	HMDB
DiMe(11,5)	HMDB
F6 acid	HMDB
Furanoid F-acid F6	MeSH

Chemical Formula

C₂₂H₃₈O₃

Average Molecular Weight

350.5353

Monoisotopic Molecular Weight

350.282095082

IUPAC Name

11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoic acid

Traditional Name

11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoic acid

CAS Registry Number

57818-36-7

SMILES

CCCCCC1=C(C)C(C)=C(CCCCCCCCCCC(O)=O)O1

InChI Identifier

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

InChI Key

MCTXSZNBSIMKTO-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

Heterocyclic fatty acids (LMFA01150002 )

Ontology

Not Available

Urine (HMDB: HMDB0031126)

Cellular substructure

Extracellular (HMDB: HMDB0031126)
Membrane (HMDB: HMDB0031126)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031126)

Source

Endogenous

Endogenous (HMDB: HMDB0031126)

Animal

Animal (HMDB: HMDB0031126)

Exogenous

Food

Food (HMDB: HMDB0031126)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031126)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031126)

Cellular process

Cell signaling (HMDB: HMDB0031126)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031126)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031126)

Nutrient

Nutrient (HMDB: HMDB0031126)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031126)

Emulsifier (HMDB: HMDB0031126)

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	0.00022 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	7	ALOGPS
logP	7.6	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-1.1	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	45.73 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]+	190.101	31661259
DarkChem	[M-H]-	189.03	31661259
DeepCCS	[M+H]+	198.5	30932474
DeepCCS	[M-H]-	196.142	30932474
DeepCCS	[M-2H]-	229.049	30932474
DeepCCS	[M+Na]+	204.739	30932474
AllCCS	[M+H]+	197.5	32859911
AllCCS	[M+H-H2O]+	194.9	32859911
AllCCS	[M+NH4]+	200.0	32859911
AllCCS	[M+Na]+	200.7	32859911
AllCCS	[M-H]-	196.6	32859911
AllCCS	[M+Na-2H]-	198.6	32859911
AllCCS	[M+HCOO]-	201.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dimethyl-5-pentyl-2-furanundecanoic acid	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCC(O)=O)O1	3759.0	Standard polar	33892256
3,4-Dimethyl-5-pentyl-2-furanundecanoic acid	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCC(O)=O)O1	2525.7	Standard non polar	33892256
3,4-Dimethyl-5-pentyl-2-furanundecanoic acid	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCC(O)=O)O1	2620.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dimethyl-5-pentyl-2-furanundecanoic acid,1TMS,isomer #1	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCC(=O)O[Si](C)(C)C)O1	2717.7	Semi standard non polar	33892256
3,4-Dimethyl-5-pentyl-2-furanundecanoic acid,1TBDMS,isomer #1	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O1	2970.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanundecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-4291000000-506436a626ecbea16532	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanundecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-05di-8393100000-6dbb13ee662c52466ab8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanundecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dimethyl-5-pentyl-2-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 - 3,4-Dimethyl-5-pentyl-2-furanundecanoic acid 10V, Positive-QTOF	splash10-0ue9-0019000000-11144e269538532e8336	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanundecanoic acid 20V, Positive-QTOF	splash10-0aor-5897000000-5b2f923335c4dcbe01d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanundecanoic acid 40V, Positive-QTOF	splash10-066u-9840000000-91d3449fab1ba02a393f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanundecanoic acid 10V, Negative-QTOF	splash10-0002-0009000000-70d08ea419435b7f396b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanundecanoic acid 20V, Negative-QTOF	splash10-052b-1329000000-5e144399635b4d427bd7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanundecanoic acid 40V, Negative-QTOF	splash10-0ab9-8950000000-36add8f7dadbf0aa9b61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanundecanoic acid 10V, Positive-QTOF	splash10-0fsi-0129000000-078583666869a14d64fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanundecanoic acid 20V, Positive-QTOF	splash10-0pyi-6569000000-3af1ec89b43aa3567da9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanundecanoic acid 40V, Positive-QTOF	splash10-0a4i-9300000000-3406ce2e3ea994f0ddbf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanundecanoic acid 10V, Negative-QTOF	splash10-0002-0009000000-728bbc6fc65dc4787c44	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanundecanoic acid 20V, Negative-QTOF	splash10-000t-0019000000-568e4035f9042f3013d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanundecanoic acid 40V, Negative-QTOF	splash10-0006-6972000000-7566e01aca32a422f40c	2021-09-22	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

FDB003137

KNApSAcK ID

Not Available

Chemspider ID

23255373

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13963867

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1636731

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 3,4-Dimethyl-5-pentyl-2-furanundecanoic acid (HMDB0031126)

MOL for HMDB0031126 (3,4-Dimethyl-5-pentyl-2-furanundecanoic acid)

3D MOL for HMDB0031126 (3,4-Dimethyl-5-pentyl-2-furanundecanoic acid)

3D SDF for HMDB0031126 (3,4-Dimethyl-5-pentyl-2-furanundecanoic acid)

3D-SDF for HMDB0031126 (3,4-Dimethyl-5-pentyl-2-furanundecanoic acid)

PDB for HMDB0031126 (3,4-Dimethyl-5-pentyl-2-furanundecanoic acid)

3D PDB for HMDB0031126 (3,4-Dimethyl-5-pentyl-2-furanundecanoic acid)

SMILES for HMDB0031126 (3,4-Dimethyl-5-pentyl-2-furanundecanoic acid)

INCHI for HMDB0031126 (3,4-Dimethyl-5-pentyl-2-furanundecanoic acid)

Structure for HMDB0031126 (3,4-Dimethyl-5-pentyl-2-furanundecanoic acid)

3D Structure for HMDB0031126 (3,4-Dimethyl-5-pentyl-2-furanundecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra