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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 16:17:19 UTC

Update Date

2022-03-07 03:18:04 UTC

HMDB ID

HMDB0112081

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

3,4-Dimethyl-5-pentyl-2-furanpentadecanoic 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-furanpentadecanoic acid, in particular, can be described by the shorthand notation 15D5. This refers to its 15-carbon carboxyalkyl moiety, the dimethyl substitutions in the 3- and 4-positions of its furan moiety, and its 5-carbon alkyl moiety. It has been identified in mussels.

Structure

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


  Mrv1652309071721512D          

 29 29  0  0  0  0            999 V2000
   25.0150    1.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6003    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3993    6.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6794    2.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8589    2.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4728    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7583    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1873    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0439    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9018    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3294    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6162    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6149    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3307    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9005    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5234    3.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0452    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1860    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7029    3.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7596    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4715    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7798    4.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2278    5.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3673    4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4741    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7570    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0426    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7570    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5603    4.1808    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 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 22  1  0  0  0  0
 24 19  1  0  0  0  0
 24 22  2  0  0  0  0
 25 20  1  0  0  0  0
 25 23  2  0  0  0  0
 26 21  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
M  END

HMDB0112081
     RDKit          3D
3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid
 75 75  0  0  0  0  0  0  0  0999 V2000
  -10.8476    0.1801   -2.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6401   -0.1864   -1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8475    1.0746   -1.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6122    0.9484   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6122   -0.0283   -1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364   -0.0467   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    0.5252   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694    0.2931    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    0.7425    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -0.3937    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    0.0214    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    0.4524    1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.9092    2.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.0104    2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -0.5603    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913    0.4894    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    1.4391    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799    0.7971    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051    0.0575   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266   -0.5660    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1265   -1.3600   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8027   -0.7727   -1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9569   -0.3686   -2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744   -0.7203   -2.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    0.4637   -3.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408   -0.4742    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746   -0.9840    2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878   -0.6824    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868   -1.4559    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4708    0.8251   -3.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3661   -0.6913   -3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4974    0.8555   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0786   -1.0203   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0344   -0.5118   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5658    1.5294   -2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4925    1.8432   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1258    1.9687   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8351    0.7741    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2308    0.3404   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202   -1.0261   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936    1.5681   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    1.1200    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.6219   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787   -1.3158    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    0.9048   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -0.7534    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -0.3429    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    1.3113    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613    1.3007    3.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    1.9180    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034   -0.8992    2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    0.4229    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -1.3457    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804   -1.0794    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603    1.0274   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483    0.0081   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    2.1472   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    2.0510    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1215    0.1010    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    1.6029    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    0.8772   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693   -0.5940   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7973    0.2231    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670   -1.2528    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6076   -2.3248   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9236   -1.7857    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5144    0.0580   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5110   -1.5601   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3897    0.8500   -3.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -0.8042    3.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817   -0.3943    2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   -2.0493    2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3136   -1.6735    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8246   -0.9360    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1114   -2.4504    1.7326 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  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  8 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  6  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END


  Mrv1652309071721512D          

 29 29  0  0  0  0            999 V2000
   25.0150    1.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6003    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3993    6.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6794    2.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8589    2.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4728    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7583    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1873    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0439    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9018    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3294    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6162    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6149    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3307    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9005    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5234    3.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0452    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1860    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7029    3.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7596    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4715    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7798    4.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2278    5.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3673    4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4741    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7570    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0426    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7570    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5603    4.1808    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 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 22  1  0  0  0  0
 24 19  1  0  0  0  0
 24 22  2  0  0  0  0
 25 20  1  0  0  0  0
 25 23  2  0  0  0  0
 26 21  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112081

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H46O3/c1-4-5-16-19-24-22(2)23(3)25(29-24)20-17-14-12-10-8-6-7-9-11-13-15-18-21-26(27)28/h4-21H2,1-3H3,(H,27,28)

> <INCHI_KEY>
WYVWYCPRCDUPPH-UHFFFAOYSA-N

> <FORMULA>
C26H46O3

> <MOLECULAR_WEIGHT>
406.651

> <EXACT_MASS>
406.344695341

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.29755437786599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(3,4-dimethyl-5-pentylfuran-2-yl)pentadecanoic acid

> <ALOGPS_LOGP>
8.39

> <JCHEM_LOGP>
9.377358426

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019668046721

> <JCHEM_PKA_STRONGEST_BASIC>
-2.577939035073674

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
123.28259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(3,4-dimethyl-5-pentylfuran-2-yl)pentadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112081
     RDKit          3D
3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid
 75 75  0  0  0  0  0  0  0  0999 V2000
  -10.8476    0.1801   -2.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6401   -0.1864   -1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8475    1.0746   -1.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6122    0.9484   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6122   -0.0283   -1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364   -0.0467   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    0.5252   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694    0.2931    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    0.7425    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -0.3937    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    0.0214    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    0.4524    1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.9092    2.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.0104    2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -0.5603    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913    0.4894    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    1.4391    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799    0.7971    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051    0.0575   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266   -0.5660    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1265   -1.3600   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8027   -0.7727   -1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9569   -0.3686   -2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744   -0.7203   -2.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    0.4637   -3.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408   -0.4742    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746   -0.9840    2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878   -0.6824    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868   -1.4559    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4708    0.8251   -3.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3661   -0.6913   -3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4974    0.8555   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0786   -1.0203   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0344   -0.5118   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5658    1.5294   -2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4925    1.8432   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1258    1.9687   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8351    0.7741    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2308    0.3404   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202   -1.0261   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936    1.5681   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    1.1200    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.6219   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787   -1.3158    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    0.9048   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -0.7534    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -0.3429    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    1.3113    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613    1.3007    3.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    1.9180    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034   -0.8992    2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    0.4229    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -1.3457    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804   -1.0794    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603    1.0274   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483    0.0081   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    2.1472   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    2.0510    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1215    0.1010    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    1.6029    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    0.8772   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693   -0.5940   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7973    0.2231    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670   -1.2528    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6076   -2.3248   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9236   -1.7857    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5144    0.0580   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5110   -1.5601   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3897    0.8500   -3.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -0.8042    3.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817   -0.3943    2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   -2.0493    2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3136   -1.6735    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8246   -0.9360    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1114   -2.4504    1.7326 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  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  8 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  6  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  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      46.695   2.941   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      44.054   8.979   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.812  11.468   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      46.068   4.348   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.537   4.509   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.749  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.416   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.083   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.082  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.417  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.748   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.750   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.415  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.084  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.081   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      43.910   5.916   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.418   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.747  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.379   6.077   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.751  10.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.413   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.522   8.818   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.492   9.962   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.752   7.484   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.085   9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.080  10.106   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.746   9.336   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      20.080  11.646   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      40.246   7.804   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4    1    5                                                       
CONECT    5    4   16                                                       
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   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   17                                                       
CONECT   15   13   18                                                       
CONECT   16    5   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   24                                                       
CONECT   20   17   25                                                       
CONECT   21   18   26                                                       
CONECT   22    2   23   24                                                  
CONECT   23    3   22   25                                                  
CONECT   24   19   22   29                                                  
CONECT   25   20   23   29                                                  
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

COMPND    HMDB0112081
HETATM    1  C1  UNL     1     -10.848   0.180  -2.760  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.640  -0.186  -1.887  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.848   1.075  -1.724  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.612   0.948  -0.899  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.612  -0.028  -1.427  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.436  -0.047  -0.509  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.250   0.525  -0.698  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.469   0.293   0.324  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.061   0.743   0.531  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.116  -0.394   0.264  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.347   0.021   0.487  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.583   0.452   1.875  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.919   0.909   2.305  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.072   0.010   2.277  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.596  -0.560   1.027  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.991   0.489   0.004  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.019   1.439   0.530  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.280   0.797   0.960  1.00  0.00           C  
HETATM   19  C18 UNL     1       7.005   0.057  -0.196  1.00  0.00           C  
HETATM   20  C19 UNL     1       8.227  -0.566   0.355  1.00  0.00           C  
HETATM   21  C20 UNL     1       9.127  -1.360  -0.481  1.00  0.00           C  
HETATM   22  C21 UNL     1       9.803  -0.773  -1.646  1.00  0.00           C  
HETATM   23  C22 UNL     1       8.957  -0.369  -2.771  1.00  0.00           C  
HETATM   24  O2  UNL     1       7.774  -0.720  -2.889  1.00  0.00           O  
HETATM   25  O3  UNL     1       9.473   0.464  -3.796  1.00  0.00           O  
HETATM   26  C23 UNL     1      -4.141  -0.474   1.267  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.675  -0.984   2.582  1.00  0.00           C  
HETATM   28  C25 UNL     1      -5.388  -0.682   0.725  1.00  0.00           C  
HETATM   29  C26 UNL     1      -6.487  -1.456   1.356  1.00  0.00           C  
HETATM   30  H1  UNL     1     -10.471   0.825  -3.598  1.00  0.00           H  
HETATM   31  H2  UNL     1     -11.366  -0.691  -3.156  1.00  0.00           H  
HETATM   32  H3  UNL     1     -11.497   0.855  -2.142  1.00  0.00           H  
HETATM   33  H4  UNL     1      -9.079  -1.020  -2.301  1.00  0.00           H  
HETATM   34  H5  UNL     1     -10.034  -0.512  -0.904  1.00  0.00           H  
HETATM   35  H6  UNL     1      -8.566   1.529  -2.704  1.00  0.00           H  
HETATM   36  H7  UNL     1      -9.492   1.843  -1.219  1.00  0.00           H  
HETATM   37  H8  UNL     1      -7.126   1.969  -0.915  1.00  0.00           H  
HETATM   38  H9  UNL     1      -7.835   0.774   0.182  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.231   0.340  -2.420  1.00  0.00           H  
HETATM   40  H11 UNL     1      -7.020  -1.026  -1.625  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.894   1.568  -0.217  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.015   1.120   1.569  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.159  -0.622  -0.839  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.379  -1.316   0.773  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.509   0.905  -0.197  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.017  -0.753   0.154  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.250  -0.343   2.620  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.125   1.311   2.164  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.861   1.301   3.392  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.175   1.918   1.782  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.803  -0.899   2.934  1.00  0.00           H  
HETATM   52  H23 UNL     1       3.952   0.423   2.871  1.00  0.00           H  
HETATM   53  H24 UNL     1       3.038  -1.346   0.545  1.00  0.00           H  
HETATM   54  H25 UNL     1       4.580  -1.079   1.313  1.00  0.00           H  
HETATM   55  H26 UNL     1       3.060   1.027  -0.246  1.00  0.00           H  
HETATM   56  H27 UNL     1       4.348   0.008  -0.901  1.00  0.00           H  
HETATM   57  H28 UNL     1       5.253   2.147  -0.305  1.00  0.00           H  
HETATM   58  H29 UNL     1       4.539   2.051   1.310  1.00  0.00           H  
HETATM   59  H30 UNL     1       6.121   0.101   1.797  1.00  0.00           H  
HETATM   60  H31 UNL     1       6.965   1.603   1.330  1.00  0.00           H  
HETATM   61  H32 UNL     1       7.275   0.877  -0.930  1.00  0.00           H  
HETATM   62  H33 UNL     1       6.269  -0.594  -0.665  1.00  0.00           H  
HETATM   63  H34 UNL     1       8.797   0.223   0.959  1.00  0.00           H  
HETATM   64  H35 UNL     1       7.867  -1.253   1.197  1.00  0.00           H  
HETATM   65  H36 UNL     1       8.608  -2.325  -0.822  1.00  0.00           H  
HETATM   66  H37 UNL     1       9.924  -1.786   0.229  1.00  0.00           H  
HETATM   67  H38 UNL     1      10.514   0.058  -1.369  1.00  0.00           H  
HETATM   68  H39 UNL     1      10.511  -1.560  -2.082  1.00  0.00           H  
HETATM   69  H40 UNL     1      10.390   0.850  -3.631  1.00  0.00           H  
HETATM   70  H41 UNL     1      -4.442  -0.804   3.381  1.00  0.00           H  
HETATM   71  H42 UNL     1      -2.782  -0.394   2.930  1.00  0.00           H  
HETATM   72  H43 UNL     1      -3.454  -2.049   2.608  1.00  0.00           H  
HETATM   73  H44 UNL     1      -7.314  -1.673   0.672  1.00  0.00           H  
HETATM   74  H45 UNL     1      -6.825  -0.936   2.299  1.00  0.00           H  
HETATM   75  H46 UNL     1      -6.111  -2.450   1.733  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   28   28
CONECT    7    8
CONECT    8    9   26   26
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18   57   58
CONECT   18   19   59   60
CONECT   19   20   61   62
CONECT   20   21   63   64
CONECT   21   22   65   66
CONECT   22   23   67   68
CONECT   23   24   24   25
CONECT   25   69
CONECT   26   27   28
CONECT   27   70   71   72
CONECT   28   29
CONECT   29   73   74   75
END

HMDB0112081
     RDKit          3D
3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid
 75 75  0  0  0  0  0  0  0  0999 V2000
  -10.8476    0.1801   -2.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6401   -0.1864   -1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8475    1.0746   -1.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6122    0.9484   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6122   -0.0283   -1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364   -0.0467   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    0.5252   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694    0.2931    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    0.7425    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -0.3937    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    0.0214    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    0.4524    1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.9092    2.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.0104    2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -0.5603    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913    0.4894    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    1.4391    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799    0.7971    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051    0.0575   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266   -0.5660    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1265   -1.3600   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8027   -0.7727   -1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9569   -0.3686   -2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744   -0.7203   -2.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    0.4637   -3.7957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408   -0.4742    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746   -0.9840    2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878   -0.6824    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868   -1.4559    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4708    0.8251   -3.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3661   -0.6913   -3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4974    0.8555   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0786   -1.0203   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0344   -0.5118   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5658    1.5294   -2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4925    1.8432   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1258    1.9687   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8351    0.7741    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2308    0.3404   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202   -1.0261   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936    1.5681   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    1.1200    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.6219   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787   -1.3158    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    0.9048   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -0.7534    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -0.3429    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    1.3113    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613    1.3007    3.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    1.9180    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034   -0.8992    2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    0.4229    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -1.3457    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804   -1.0794    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603    1.0274   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483    0.0081   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    2.1472   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    2.0510    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1215    0.1010    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    1.6029    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    0.8772   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693   -0.5940   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7973    0.2231    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670   -1.2528    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6076   -2.3248   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9236   -1.7857    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5144    0.0580   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5110   -1.5601   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3897    0.8500   -3.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -0.8042    3.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817   -0.3943    2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   -2.0493    2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3136   -1.6735    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8246   -0.9360    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1114   -2.4504    1.7326 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  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  8 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  6  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
15-(3,4-Dimethyl-5-pentylfuran-2-yl)-pentadecanoate	Generator
15D5	SMPDB, HMDB
DiMe(15,5)	SMPDB, HMDB
15-(3,4-dimethyl-5-pentyl-2-furyl)pentadecanoic acid	SMPDB, HMDB
3,4-dimethyl-5-pentyl-2-furanpentadecanoic acid	SMPDB
16,19-epoxy-17,18-dimethyl-16,18-tetracosadienoic acid	SMPDB, HMDB
16,19-epoxy-17,18-dimethyltetracosa-16,18-dienoic acid	SMPDB, HMDB
15-(3,4-dimethyl-5-pentylfuran-2-yl)pentadecanoic acid	SMPDB, HMDB
15-(3,4-Dimethyl-5-pentylfuran-2-yl)pentadecanoate	Generator, HMDB
3,4-Dimethyl-5-pentyl-2-furanpentadecanoate	Generator

Chemical Formula

C₂₆H₄₆O₃

Average Molecular Weight

406.651

Monoisotopic Molecular Weight

406.344695341

IUPAC Name

15-(3,4-dimethyl-5-pentylfuran-2-yl)pentadecanoic acid

Traditional Name

15-(3,4-dimethyl-5-pentylfuran-2-yl)pentadecanoic acid

CAS Registry Number

116627-42-0

SMILES

CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCCCC(O)=O)O1

InChI Identifier

InChI=1S/C26H46O3/c1-4-5-16-19-24-22(2)23(3)25(29-24)20-17-14-12-10-8-6-7-9-11-13-15-18-21-26(27)28/h4-21H2,1-3H3,(H,27,28)

InChI Key

WYVWYCPRCDUPPH-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	8.39	ALOGPS
logP	9.38	ChemAxon
logS	-5.5	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	19	ChemAxon
Refractivity	123.28 m³·mol⁻¹	ChemAxon
Polarizability	54.3 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]+	205.446	31661259
DarkChem	[M-H]-	203.597	31661259
DeepCCS	[M+H]+	211.031	30932474
DeepCCS	[M-H]-	208.673	30932474
DeepCCS	[M-2H]-	241.761	30932474
DeepCCS	[M+Na]+	217.286	30932474
AllCCS	[M+H]+	214.1	32859911
AllCCS	[M+H-H2O]+	211.9	32859911
AllCCS	[M+NH4]+	216.1	32859911
AllCCS	[M+Na]+	216.7	32859911
AllCCS	[M-H]-	210.4	32859911
AllCCS	[M+Na-2H]-	213.6	32859911
AllCCS	[M+HCOO]-	217.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCCCC(O)=O)O1	4288.6	Standard polar	33892256
3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCCCC(O)=O)O1	2904.1	Standard non polar	33892256
3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCCCC(O)=O)O1	3021.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid,1TMS,isomer #1	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCCCC(=O)O[Si](C)(C)C)O1	3137.9	Semi standard non polar	33892256
3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid,1TBDMS,isomer #1	CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O1	3382.4	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-furanpentadecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00fr-7393200000-8615886cac252f4963c3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanpentadecanoic 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-furanpentadecanoic acid 10V, Positive-QTOF	splash10-000i-0009200000-db5ef3c448b5a6e0fab7	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid 20V, Positive-QTOF	splash10-07br-4659100000-fd7bb1c81144109d70af	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid 40V, Positive-QTOF	splash10-05mp-9751000000-648b5df4bdbba1a80c4d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid 10V, Negative-QTOF	splash10-0a4i-0003900000-5e4f3078762ff42e1487	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid 20V, Negative-QTOF	splash10-0a4r-1309400000-2d150385e84c1c470668	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid 40V, Negative-QTOF	splash10-0ab9-7906000000-1a49ad2d52e7b6dd9773	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid 10V, Positive-QTOF	splash10-059i-2119300000-1f0d5ce4995e7729de63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid 20V, Positive-QTOF	splash10-059i-4119000000-5b595e5172b9aa0448c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid 40V, Positive-QTOF	splash10-0abc-9600000000-fb425b708a4f3b8d3394	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid 10V, Negative-QTOF	splash10-0a4i-0002900000-e75d95c07b0058014993	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid 20V, Negative-QTOF	splash10-0a4r-3009500000-55203cde8c23590d4610	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid 40V, Negative-QTOF	splash10-006x-9305000000-bed3cd6829ab63d3ab22	2021-09-22	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

131819622

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

Vetter W, Wendlinger C (2013). Furan fatty acids – valuable minor fatty acids in food. Lipid Technology.
Wahl HG, Liebich HM, Hoffmann A (1994). Identification of fatty acid methyl esters as minor components of fish oil by multidimensional GC-MSD: New furan fatty acids. Journal of High Resolution Chromatography.

Showing metabocard for 3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid (HMDB0112081)

MOL for HMDB0112081 (3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid)

3D MOL for HMDB0112081 (3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid)

3D SDF for HMDB0112081 (3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid)

3D-SDF for HMDB0112081 (3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid)

PDB for HMDB0112081 (3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid)

3D PDB for HMDB0112081 (3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid)

SMILES for HMDB0112081 (3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid)

INCHI for HMDB0112081 (3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid)

Structure for HMDB0112081 (3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid)

3D Structure for HMDB0112081 (3,4-Dimethyl-5-pentyl-2-furanpentadecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra