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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2014-04-11 22:16:43 UTC

Update Date

2020-09-25 17:26:38 UTC

HMDB ID

HMDB0061648

Secondary Accession Numbers

HMDB61648

Metabolite Identification

Common Name

3-Methyl-5-pentyl-2-furantridecanoic acid

Description

3-methyl-5-pentyl-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-methyl-5-pentyl-2-furantridecanoic acid, in particular, can be described by the shorthand notation 13M5. This refers to its 13-carbon carboxyalkyl moiety, the methyl substitution in the 3-position of its furan moiety, and its 5-carbon alkyl moiety.

Structure

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


  Mrv0541 04111415162D          

 27 27  0  0  0  0            999 V2000
   -0.7430   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -9.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430  -10.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314   -8.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0183   -7.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4383   -8.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7739   -7.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508   -8.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988   -9.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713   -8.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0069   -9.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8273   -9.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1629  -10.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834  -10.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0061648
     RDKit          3D
3-Methyl-5-pentyl-2-furantridecanoic acid
 66 66  0  0  0  0  0  0  0  0999 V2000
   -5.6939   -3.8852    1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9679   -3.1350    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321   -2.2962   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -1.5068   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184   -0.6342   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    0.4451   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787    0.8261    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    1.8821    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087    2.5837    2.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884    2.0763    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    3.1061    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    2.7312    1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    1.4666    1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    1.4957    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    2.5677    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    2.5749   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283    1.2350   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772    1.2795   -1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5738    0.0492   -1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380   -1.2201   -2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -1.8588   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726   -2.1509    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -3.0721    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619   -3.5576   -0.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512   -3.4187    1.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    1.2335   -0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954   -4.3663    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7280   -3.2230    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4753   -4.6707    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599   -3.8650   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8444   -2.4983    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -3.0712   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119   -1.6647    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7547   -0.8022   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -2.1322   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -0.1379   -2.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -1.2368   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507    0.4512    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    3.6253    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078    2.0255    3.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336    2.6555    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    4.0896    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    3.2658   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    3.5660    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836    2.6761    2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    0.6462    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    1.2048    2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    1.5244   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    0.4800    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    2.3225    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    3.5734    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    2.7029   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    3.4008   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072    0.4236   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580    1.0998    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    2.1763   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289    1.5711   -2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258    0.2970   -2.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361   -0.0375   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090   -1.9814   -2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -1.0408   -3.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587   -2.9516   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816   -1.5561   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -2.7061    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112   -1.2714    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330   -3.3815    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 10 26  1  0
 26  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 25 66  1  0
M  END


  Mrv0541 04111415162D          

 27 27  0  0  0  0            999 V2000
   -0.7430   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -9.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430  -10.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314   -8.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0183   -7.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4383   -8.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7739   -7.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508   -8.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988   -9.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713   -8.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0069   -9.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8273   -9.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1629  -10.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834  -10.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061648

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(O)=O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C23H40O3/c1-3-4-13-16-21-19-20(2)22(26-21)17-14-11-9-7-5-6-8-10-12-15-18-23(24)25/h19H,3-18H2,1-2H3,(H,24,25)

> <INCHI_KEY>
JXBLMIJDQFTVIE-UHFFFAOYSA-N

> <FORMULA>
C23H40O3

> <MOLECULAR_WEIGHT>
364.5619

> <EXACT_MASS>
364.297745146

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
47.68275964411712

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-(3-methyl-5-pentylfuran-2-yl)tridecanoic acid

> <ALOGPS_LOGP>
7.66

> <JCHEM_LOGP>
7.974799706666666

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019754746469

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6878634777915407

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
109.03939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(3-methyl-5-pentylfuran-2-yl)tridecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061648
     RDKit          3D
3-Methyl-5-pentyl-2-furantridecanoic acid
 66 66  0  0  0  0  0  0  0  0999 V2000
   -5.6939   -3.8852    1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9679   -3.1350    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321   -2.2962   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -1.5068   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184   -0.6342   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    0.4451   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787    0.8261    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    1.8821    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087    2.5837    2.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884    2.0763    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    3.1061    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    2.7312    1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    1.4666    1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    1.4957    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    2.5677    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    2.5749   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283    1.2350   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772    1.2795   -1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5738    0.0492   -1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380   -1.2201   -2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -1.8588   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726   -2.1509    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -3.0721    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619   -3.5576   -0.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512   -3.4187    1.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    1.2335   -0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954   -4.3663    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7280   -3.2230    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4753   -4.6707    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599   -3.8650   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8444   -2.4983    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -3.0712   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119   -1.6647    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7547   -0.8022   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -2.1322   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -0.1379   -2.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -1.2368   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507    0.4512    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    3.6253    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078    2.0255    3.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336    2.6555    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    4.0896    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    3.2658   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    3.5660    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836    2.6761    2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    0.6462    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    1.2048    2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    1.5244   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    0.4800    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    2.3225    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    3.5734    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    2.7029   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    3.4008   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072    0.4236   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580    1.0998    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    2.1763   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289    1.5711   -2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258    0.2970   -2.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361   -0.0375   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090   -1.9814   -2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -1.0408   -3.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587   -2.9516   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816   -1.5561   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -2.7061    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112   -1.2714    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330   -3.3815    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 10 26  1  0
 26  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 25 66  1  0
M  END

HEADER    PROTEIN                                 11-APR-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-APR-14         0                                  
HETATM    1  C   UNK     0      -1.387 -17.595   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.721 -16.825   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -1.387 -19.135   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.053 -16.825   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.280 -17.595   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.614 -16.825   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.948 -17.595   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.282 -16.825   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.615 -17.595   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.949 -16.825   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.283 -17.595   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.616 -16.825   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.950 -17.595   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.284 -16.825   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.617 -17.595   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.951 -16.825   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.112 -15.293   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.967 -14.263   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.618 -14.973   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      18.245 -13.566   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      18.388 -16.307   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.358 -17.451   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.920 -16.468   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.546 -17.875   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.078 -18.036   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.704 -19.442   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.236 -19.604   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21   16                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0061648
HETATM    1  C1  UNL     1      -5.694  -3.885   1.563  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.968  -3.135   0.273  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.732  -2.296  -0.021  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.889  -1.507  -1.279  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.718  -0.634  -1.628  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.464   0.445  -0.644  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.279   0.826   0.398  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.663   1.882   1.086  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.209   2.584   2.275  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.488   2.076   0.397  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.478   3.106   0.752  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.662   2.731   1.951  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.109   1.467   1.796  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.103   1.496   0.648  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.124   2.568   0.799  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.076   2.575  -0.362  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.828   1.235  -0.472  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.777   1.279  -1.619  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.574   0.049  -1.805  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.938  -1.220  -2.155  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.937  -1.859  -1.284  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.373  -2.151   0.122  1.00  0.00           C  
HETATM   23  C23 UNL     1       5.529  -3.072   0.201  1.00  0.00           C  
HETATM   24  O1  UNL     1       6.062  -3.558  -0.829  1.00  0.00           O  
HETATM   25  O2  UNL     1       6.051  -3.419   1.441  1.00  0.00           O  
HETATM   26  O3  UNL     1      -2.397   1.233  -0.598  1.00  0.00           O  
HETATM   27  H1  UNL     1      -4.695  -4.366   1.557  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.728  -3.223   2.449  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.475  -4.671   1.730  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.160  -3.865  -0.522  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.844  -2.498   0.442  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.927  -3.071  -0.238  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.412  -1.665   0.799  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.755  -0.802  -1.092  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.205  -2.132  -2.135  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.985  -0.138  -2.603  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.797  -1.237  -1.812  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.251   0.451   0.706  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.851   3.625   2.294  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.008   2.026   3.210  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.334   2.656   2.214  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.960   4.090   0.980  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.792   3.266  -0.092  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.044   3.566   2.143  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.284   2.676   2.885  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.609   0.646   1.557  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.583   1.205   2.754  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.547   1.524  -0.295  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.595   0.480   0.694  1.00  0.00           H  
HETATM   50  H24 UNL     1       2.760   2.322   1.704  1.00  0.00           H  
HETATM   51  H25 UNL     1       1.691   3.573   0.958  1.00  0.00           H  
HETATM   52  H26 UNL     1       2.495   2.703  -1.308  1.00  0.00           H  
HETATM   53  H27 UNL     1       3.804   3.401  -0.296  1.00  0.00           H  
HETATM   54  H28 UNL     1       3.107   0.424  -0.567  1.00  0.00           H  
HETATM   55  H29 UNL     1       4.358   1.100   0.514  1.00  0.00           H  
HETATM   56  H30 UNL     1       5.464   2.176  -1.476  1.00  0.00           H  
HETATM   57  H31 UNL     1       4.229   1.571  -2.566  1.00  0.00           H  
HETATM   58  H32 UNL     1       6.326   0.297  -2.645  1.00  0.00           H  
HETATM   59  H33 UNL     1       6.236  -0.038  -0.884  1.00  0.00           H  
HETATM   60  H34 UNL     1       5.709  -1.981  -2.485  1.00  0.00           H  
HETATM   61  H35 UNL     1       4.389  -1.041  -3.155  1.00  0.00           H  
HETATM   62  H36 UNL     1       3.859  -2.952  -1.734  1.00  0.00           H  
HETATM   63  H37 UNL     1       2.882  -1.556  -1.400  1.00  0.00           H  
HETATM   64  H38 UNL     1       3.513  -2.706   0.598  1.00  0.00           H  
HETATM   65  H39 UNL     1       4.611  -1.271   0.730  1.00  0.00           H  
HETATM   66  H40 UNL     1       7.033  -3.381   1.668  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7    7   26
CONECT    7    8   38
CONECT    8    9   10   10
CONECT    9   39   40   41
CONECT   10   11   26
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   56   57
CONECT   19   20   58   59
CONECT   20   21   60   61
CONECT   21   22   62   63
CONECT   22   23   64   65
CONECT   23   24   24   25
CONECT   25   66
END

HMDB0061648
     RDKit          3D
3-Methyl-5-pentyl-2-furantridecanoic acid
 66 66  0  0  0  0  0  0  0  0999 V2000
   -5.6939   -3.8852    1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9679   -3.1350    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321   -2.2962   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -1.5068   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184   -0.6342   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    0.4451   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787    0.8261    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    1.8821    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087    2.5837    2.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884    2.0763    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    3.1061    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    2.7312    1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    1.4666    1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    1.4957    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    2.5677    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    2.5749   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283    1.2350   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772    1.2795   -1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5738    0.0492   -1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380   -1.2201   -2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -1.8588   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726   -2.1509    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -3.0721    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619   -3.5576   -0.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512   -3.4187    1.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    1.2335   -0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954   -4.3663    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7280   -3.2230    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4753   -4.6707    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599   -3.8650   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8444   -2.4983    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -3.0712   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119   -1.6647    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7547   -0.8022   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046   -2.1322   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -0.1379   -2.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -1.2368   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507    0.4512    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    3.6253    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078    2.0255    3.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336    2.6555    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    4.0896    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    3.2658   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    3.5660    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836    2.6761    2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    0.6462    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    1.2048    2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    1.5244   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    0.4800    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    2.3225    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    3.5734    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    2.7029   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    3.4008   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072    0.4236   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580    1.0998    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    2.1763   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289    1.5711   -2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258    0.2970   -2.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2361   -0.0375   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090   -1.9814   -2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -1.0408   -3.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587   -2.9516   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816   -1.5561   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -2.7061    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112   -1.2714    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330   -3.3815    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 10 26  1  0
 26  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
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 18 56  1  0
 18 57  1  0
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 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 25 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Methyl-5-pentyl-2-furantridecanoate	Generator
13m5	HMDB
MonoMe(13,5)	HMDB
F7 acid	HMDB
13-(3-Methyl-5-pentyl-2-furyl)tridecanoic acid	HMDB
14,17-Epoxy-15-methyl-14,16-docosadienoic acid	HMDB
14,17-Epoxy-15-methyldocosa-14,16-dienoic acid	HMDB
13-(3-Methyl-5-pentylfuran-2-yl)tridecanoic acid	HMDB
3-methyl-5-pentyl-2-furantridecanoic acid	SMPDB
14,17-epoxy-15-methyldocosa-14,16-dienoic acid	SMPDB, HMDB
13-(3-Methyl-5-pentylfuran-2-yl)tridecanoate	Generator
13-(3-Methyl-5-pentylfuran-2-yl)-tridecanoate	Generator

Chemical Formula

C₂₃H₄₀O₃

Average Molecular Weight

364.5619

Monoisotopic Molecular Weight

364.297745146

IUPAC Name

13-(3-methyl-5-pentylfuran-2-yl)tridecanoic acid

Traditional Name

13-(3-methyl-5-pentylfuran-2-yl)tridecanoic acid

CAS Registry Number

57818-42-5

SMILES

[H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(O)=O)=C1C

InChI Identifier

InChI=1S/C23H40O3/c1-3-4-13-16-21-19-20(2)22(26-21)17-14-11-9-7-5-6-8-10-12-15-18-23(24)25/h19H,3-18H2,1-2H3,(H,24,25)

InChI Key

JXBLMIJDQFTVIE-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
Water Solubility	0.0017 g/L	ALOGPS
logP	7.66	ALOGPS
logP	7.97	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.44 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	109.04 m³·mol⁻¹	ChemAxon
Polarizability	47.68 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]+	193.622	31661259
DarkChem	[M-H]-	190.751	31661259
DeepCCS	[M+H]+	194.204	30932474
DeepCCS	[M-H]-	191.653	30932474
DeepCCS	[M-2H]-	225.526	30932474
DeepCCS	[M+Na]+	200.877	30932474
AllCCS	[M+H]+	203.0	32859911
AllCCS	[M+H-H2O]+	200.5	32859911
AllCCS	[M+NH4]+	205.3	32859911
AllCCS	[M+Na]+	206.0	32859911
AllCCS	[M-H]-	200.7	32859911
AllCCS	[M+Na-2H]-	203.1	32859911
AllCCS	[M+HCOO]-	205.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methyl-5-pentyl-2-furantridecanoic acid	[H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(O)=O)=C1C	3932.0	Standard polar	33892256
3-Methyl-5-pentyl-2-furantridecanoic acid	[H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(O)=O)=C1C	2650.2	Standard non polar	33892256
3-Methyl-5-pentyl-2-furantridecanoic acid	[H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(O)=O)=C1C	2715.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Methyl-5-pentyl-2-furantridecanoic acid,1TMS,isomer #1	CCCCCC1=CC(C)=C(CCCCCCCCCCCCC(=O)O[Si](C)(C)C)O1	2819.9	Semi standard non polar	33892256
3-Methyl-5-pentyl-2-furantridecanoic acid,1TBDMS,isomer #1	CCCCCC1=CC(C)=C(CCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O1	3040.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-5-pentyl-2-furantridecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3593000000-ede15263075c0ed0366a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-5-pentyl-2-furantridecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00vi-7493100000-6aa86fb02bc9a272a005	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-5-pentyl-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-Methyl-5-pentyl-2-furantridecanoic acid 10V, Positive-QTOF	splash10-00kb-0009000000-9bf2916313ca20c2157f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furantridecanoic acid 20V, Positive-QTOF	splash10-0ldj-4937000000-38d0fb06c93975bfbebd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furantridecanoic acid 40V, Positive-QTOF	splash10-0udi-8930000000-ffcee90d02d62e842185	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furantridecanoic acid 10V, Negative-QTOF	splash10-03di-0009000000-fedc193017c8dda094af	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furantridecanoic acid 20V, Negative-QTOF	splash10-03xs-1219000000-6a5d7b943e073b4bc5ae	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furantridecanoic acid 40V, Negative-QTOF	splash10-0a4i-9742000000-1be9aa8a87b8b8c74d86	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furantridecanoic acid 10V, Positive-QTOF	splash10-00os-1119000000-2125c6021acf48a9a351	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furantridecanoic acid 20V, Positive-QTOF	splash10-05r1-4549000000-a1dc4512faf970c24feb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furantridecanoic acid 40V, Positive-QTOF	splash10-0a59-9500000000-fd5338c8abe65990e850	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furantridecanoic acid 10V, Negative-QTOF	splash10-03di-0009000000-bbff0dc3708311b91ad6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furantridecanoic acid 20V, Negative-QTOF	splash10-03dj-1029000000-b6d51de168b368f4d27f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-pentyl-2-furantridecanoic acid 40V, Negative-QTOF	splash10-05bg-9782000000-a62c9fd7eab1fe78d3d9	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

71443943

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

Spiteller G: Furan fatty acids: occurrence, synthesis, and reactions. Are furan fatty acids responsible for the cardioprotective effects of a fish diet? Lipids. 2005 Aug;40(8):755-71. [PubMed:16296395 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
The AOCS Lipid Library [Link]

Showing metabocard for 3-Methyl-5-pentyl-2-furantridecanoic acid (HMDB0061648)

MOL for HMDB0061648 (3-Methyl-5-pentyl-2-furantridecanoic acid)

3D MOL for HMDB0061648 (3-Methyl-5-pentyl-2-furantridecanoic acid)

3D SDF for HMDB0061648 (3-Methyl-5-pentyl-2-furantridecanoic acid)

3D-SDF for HMDB0061648 (3-Methyl-5-pentyl-2-furantridecanoic acid)

PDB for HMDB0061648 (3-Methyl-5-pentyl-2-furantridecanoic acid)

3D PDB for HMDB0061648 (3-Methyl-5-pentyl-2-furantridecanoic acid)

SMILES for HMDB0061648 (3-Methyl-5-pentyl-2-furantridecanoic acid)

INCHI for HMDB0061648 (3-Methyl-5-pentyl-2-furantridecanoic acid)

Structure for HMDB0061648 (3-Methyl-5-pentyl-2-furantridecanoic acid)

3D Structure for HMDB0061648 (3-Methyl-5-pentyl-2-furantridecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra