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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-07 19:59:20 UTC

Update Date

2022-03-07 03:18:04 UTC

HMDB ID

HMDB0112075

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Heptyl-3-methyl-2-furanundecanoic acid

Description

5-Heptyl-3-methyl-2-furanundecanoic acid is a furan fatty acid (F-acid). F-acids are heterocyclic fatty acids containing a central furan moiety with a carboxylalkyl chain (mostly 7, 9, 11, or 13 carbons) in the 2-position and an alkyl chain (mostly 3 or 5 carbons) in the 5-position. Despite being found in low concentrations in food lipids, they are excellent antixoxidants and radical scavengers. This allows them to play an important role in preventing lipid peroxidation and protecting polyunsaturated fatty acids. They are often incorporated into phospholipids and cholesterol esters of fish and other marine organisms. 5-Heptyl-3-methyl-2-furanundecanoic acid, in particular, can be described by the shorthand notation 11M7. This refers to its 11-carbon carboxyalkyl moiety, the methyl substitution in the 3-position of its furan moiety, and its 7-carbon alkyl moiety. It has been identified in the crayfish hepatopancreas.

Structure

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


  Mrv1652309071721492D          

 26 26  0  0  0  0            999 V2000
   20.8381   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0664    4.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5025    0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6821    0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3465    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2833    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5260    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9978    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4255    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1905    1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3700    1.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4268    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4469    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8949    3.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1412    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2275    2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  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  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 20  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  1  0  0  0  0
 22 20  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
M  END

HMDB0112075
     RDKit          3D
5-Heptyl-3-methyl-2-furanundecanoic acid
 66 66  0  0  0  0  0  0  0  0999 V2000
   -7.6367   -1.9369    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1383   -0.6120    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2175    0.5317    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5931    1.0248   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7493    0.0148   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796    0.5662   -2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    1.7140   -2.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485    1.2603   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    1.3320    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    0.8150    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658    0.6880    2.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    0.4501   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -0.1625   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.8563   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    0.2229   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -0.4405   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -1.0417   -1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -2.1357   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -1.8720    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249   -0.7176    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3685   -0.9252    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520    0.2509    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777    1.5241    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7749    1.7340   -0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5377    2.6742    0.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    0.7312   -1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0507   -2.7703    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5608   -2.0969    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0460   -2.1644   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0825   -0.3137    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5253   -0.7494    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7781    1.3897    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4066    0.3363    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9254    1.9108   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4070    1.4176   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3664   -0.8429   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269   -0.4467   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -0.3092   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766    0.8065   -2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086    2.5318   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    2.0103   -2.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331    1.7070    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    0.7609    2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201    1.5466    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -0.2846    2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -1.0153    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -0.5633   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    1.2216    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    1.6638   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    1.0054    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -0.5173    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    0.1982   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -1.2881   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.2356   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -1.3392   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293   -2.4387   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443   -3.1074   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667   -2.7704    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -1.7623    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671   -0.5720    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782    0.2076    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8883   -1.8287    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242   -0.9782   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2798    0.3244    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190    0.0341    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4734    2.7755    0.0436 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  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  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
 12 26  1  0
 26  8  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
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 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


  Mrv1652309071721492D          

 26 26  0  0  0  0            999 V2000
   20.8381   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0664    4.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5025    0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6821    0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3465    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2833    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5260    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9978    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4255    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1905    1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3700    1.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4268    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4469    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8949    3.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1412    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2275    2.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  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  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 20  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  1  0  0  0  0
 22 20  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112075

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1=CC(C)=C(CCCCCCCCCCC(O)=O)O1

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

> <INCHI_KEY>
WMDBZHQNOGUFIY-UHFFFAOYSA-N

> <FORMULA>
C23H40O3

> <MOLECULAR_WEIGHT>
364.57

> <EXACT_MASS>
364.297745148

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.77678425606289

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(5-heptyl-3-methylfuran-2-yl)undecanoic acid

> <ALOGPS_LOGP>
7.64

> <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>
4.952019665594235

> <JCHEM_PKA_STRONGEST_BASIC>
-2.670167188366375

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
109.03939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(5-heptyl-3-methylfuran-2-yl)undecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112075
     RDKit          3D
5-Heptyl-3-methyl-2-furanundecanoic acid
 66 66  0  0  0  0  0  0  0  0999 V2000
   -7.6367   -1.9369    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1383   -0.6120    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2175    0.5317    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5931    1.0248   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7493    0.0148   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796    0.5662   -2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    1.7140   -2.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485    1.2603   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    1.3320    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    0.8150    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658    0.6880    2.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    0.4501   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -0.1625   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.8563   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    0.2229   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -0.4405   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -1.0417   -1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -2.1357   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -1.8720    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249   -0.7176    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3685   -0.9252    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520    0.2509    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777    1.5241    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7749    1.7340   -0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5377    2.6742    0.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    0.7312   -1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0507   -2.7703    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5608   -2.0969    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0460   -2.1644   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0825   -0.3137    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5253   -0.7494    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7781    1.3897    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4066    0.3363    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9254    1.9108   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4070    1.4176   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3664   -0.8429   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269   -0.4467   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -0.3092   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766    0.8065   -2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086    2.5318   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    2.0103   -2.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331    1.7070    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    0.7609    2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201    1.5466    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -0.2846    2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -1.0153    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -0.5633   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    1.2216    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    1.6638   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    1.0054    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -0.5173    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    0.1982   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -1.2881   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.2356   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -1.3392   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293   -2.4387   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443   -3.1074   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667   -2.7704    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -1.7623    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671   -0.5720    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782    0.2076    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8883   -1.8287    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242   -0.9782   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2798    0.3244    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190    0.0341    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4734    2.7755    0.0436 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  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  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
 12 26  1  0
 26  8  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
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 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                                 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      38.898  -1.294   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.857   8.801   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      38.271   0.113   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.740   0.274   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.113   1.681   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.462   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.128   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.796   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.795   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.582   1.842   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.129   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.461   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.956   3.249   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.463   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.127   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.424   3.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.797   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.793   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.568   6.150   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.537   7.295   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.798   4.817   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.130   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.460   7.438   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.126   6.668   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      15.460   8.978   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      30.291   5.137   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   20                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4   10                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   12                                                       
CONECT   10    5   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   21                                                       
CONECT   17   14   22                                                       
CONECT   18   15   23                                                       
CONECT   19   20   21                                                       
CONECT   20    2   19   22                                                  
CONECT   21   16   19   26                                                  
CONECT   22   17   20   26                                                  
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0112075
HETATM    1  C1  UNL     1      -7.637  -1.937   0.430  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.138  -0.612   0.868  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.217   0.532   0.906  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.593   1.025  -0.349  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.749   0.015  -1.037  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.080   0.566  -2.289  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.146   1.714  -2.012  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.049   1.260  -1.083  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.072   1.332   0.290  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.882   0.815   0.737  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.466   0.688   2.132  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.185   0.450  -0.389  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.178  -0.162  -0.346  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.234   0.856  -0.077  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.650   0.223  -0.021  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.984  -0.441  -1.293  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.296  -1.042  -1.519  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.835  -2.136  -0.712  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.076  -1.872   0.718  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.025  -0.718   0.972  1.00  0.00           C  
HETATM   21  C21 UNL     1       7.369  -0.925   0.374  1.00  0.00           C  
HETATM   22  C22 UNL     1       8.252   0.251   0.676  1.00  0.00           C  
HETATM   23  C23 UNL     1       7.778   1.524   0.134  1.00  0.00           C  
HETATM   24  O1  UNL     1       6.775   1.734  -0.572  1.00  0.00           O  
HETATM   25  O2  UNL     1       8.538   2.674   0.438  1.00  0.00           O  
HETATM   26  O3  UNL     1      -1.912   0.731  -1.441  1.00  0.00           O  
HETATM   27  H1  UNL     1      -8.051  -2.770   1.110  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.561  -2.097   0.464  1.00  0.00           H  
HETATM   29  H3  UNL     1      -8.046  -2.164  -0.585  1.00  0.00           H  
HETATM   30  H4  UNL     1      -9.082  -0.314   0.310  1.00  0.00           H  
HETATM   31  H5  UNL     1      -8.525  -0.749   1.925  1.00  0.00           H  
HETATM   32  H6  UNL     1      -7.778   1.390   1.395  1.00  0.00           H  
HETATM   33  H7  UNL     1      -6.407   0.336   1.695  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.925   1.911  -0.118  1.00  0.00           H  
HETATM   35  H9  UNL     1      -7.407   1.418  -1.033  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.366  -0.843  -1.453  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.027  -0.447  -0.342  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.528  -0.309  -2.733  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.877   0.807  -2.989  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.709   2.532  -1.567  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.705   2.010  -2.998  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.833   1.707   0.958  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.375   0.761   2.800  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.820   1.547   2.478  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.001  -0.285   2.388  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.234  -1.015   0.331  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.349  -0.563  -1.384  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.076   1.222   0.973  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.283   1.664  -0.807  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.308   1.005   0.342  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.511  -0.517   0.825  1.00  0.00           H  
HETATM   52  H26 UNL     1       2.735   0.198  -2.190  1.00  0.00           H  
HETATM   53  H27 UNL     1       2.215  -1.288  -1.413  1.00  0.00           H  
HETATM   54  H28 UNL     1       5.129  -0.236  -1.535  1.00  0.00           H  
HETATM   55  H29 UNL     1       4.333  -1.339  -2.638  1.00  0.00           H  
HETATM   56  H30 UNL     1       5.829  -2.439  -1.194  1.00  0.00           H  
HETATM   57  H31 UNL     1       4.244  -3.107  -0.863  1.00  0.00           H  
HETATM   58  H32 UNL     1       5.667  -2.770   1.157  1.00  0.00           H  
HETATM   59  H33 UNL     1       4.215  -1.762   1.369  1.00  0.00           H  
HETATM   60  H34 UNL     1       6.167  -0.572   2.075  1.00  0.00           H  
HETATM   61  H35 UNL     1       5.578   0.208   0.603  1.00  0.00           H  
HETATM   62  H36 UNL     1       7.888  -1.829   0.772  1.00  0.00           H  
HETATM   63  H37 UNL     1       7.324  -0.978  -0.756  1.00  0.00           H  
HETATM   64  H38 UNL     1       8.280   0.324   1.806  1.00  0.00           H  
HETATM   65  H39 UNL     1       9.319   0.034   0.364  1.00  0.00           H  
HETATM   66  H40 UNL     1       9.473   2.775   0.044  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   38   39
CONECT    7    8   40   41
CONECT    8    9    9   26
CONECT    9   10   42
CONECT   10   11   12   12
CONECT   11   43   44   45
CONECT   12   13   26
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

HMDB0112075
     RDKit          3D
5-Heptyl-3-methyl-2-furanundecanoic acid
 66 66  0  0  0  0  0  0  0  0999 V2000
   -7.6367   -1.9369    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1383   -0.6120    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2175    0.5317    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5931    1.0248   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7493    0.0148   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796    0.5662   -2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    1.7140   -2.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485    1.2603   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    1.3320    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    0.8150    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658    0.6880    2.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    0.4501   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -0.1625   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.8563   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    0.2229   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -0.4405   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -1.0417   -1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -2.1357   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -1.8720    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249   -0.7176    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3685   -0.9252    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520    0.2509    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777    1.5241    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7749    1.7340   -0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5377    2.6742    0.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5608   -2.0969    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0825   -0.3137    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5253   -0.7494    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7781    1.3897    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4066    0.3363    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9254    1.9108   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4070    1.4176   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3664   -0.8429   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269   -0.4467   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -0.3092   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766    0.8065   -2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086    2.5318   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    2.0103   -2.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331    1.7070    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    0.7609    2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201    1.5466    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -0.2846    2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -1.0153    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -0.5633   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    1.2216    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    1.6638   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    1.0054    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -0.5173    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    0.1982   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -1.2881   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.2356   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -1.3392   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293   -2.4387   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443   -3.1074   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667   -2.7704    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -1.7623    1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671   -0.5720    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782    0.2076    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8883   -1.8287    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242   -0.9782   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2798    0.3244    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190    0.0341    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4734    2.7755    0.0436 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
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  8  9  2  0
  9 10  1  0
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 22 23  1  0
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 23 25  1  0
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  1 27  1  0
  1 28  1  0
  1 29  1  0
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  2 31  1  0
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 25 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Heptyl-3-methyl-2-furanundecanoate	Generator
11M7	SMPDB, HMDB
MonoMe(11,7)	SMPDB, HMDB
11-(5-heptyl-3-methyl-2-furyl)undecanoic acid	SMPDB, HMDB
5-heptyl-3-methyl-2-furanundecanoic acid	SMPDB
12,15-epoxy-13-methyl-12,14-docosadienoic acid	SMPDB, HMDB
12,15-epoxy-13-methyldocosa-12,14-dienoic acid	SMPDB, HMDB
11-(5-heptyl-3-methylfuran-2-yl)undecanoic acid	SMPDB, HMDB
11-(5-Heptyl-3-methylfuran-2-yl)undecanoate	Generator, HMDB

Chemical Formula

C₂₃H₄₀O₃

Average Molecular Weight

364.57

Monoisotopic Molecular Weight

364.297745148

IUPAC Name

11-(5-heptyl-3-methylfuran-2-yl)undecanoic acid

Traditional Name

11-(5-heptyl-3-methylfuran-2-yl)undecanoic acid

CAS Registry Number

116627-50-0

SMILES

CCCCCCCC1=CC(C)=C(CCCCCCCCCCC(O)=O)O1

InChI Identifier

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

InChI Key

WMDBZHQNOGUFIY-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	7.64	ALOGPS
logP	7.97	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-2.7	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	47.78 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]+	195.594	31661259
DarkChem	[M-H]-	193.416	31661259
DeepCCS	[M+H]+	202.821	30932474
DeepCCS	[M-H]-	200.27	30932474
DeepCCS	[M-2H]-	233.473	30932474
DeepCCS	[M+Na]+	209.45	30932474
AllCCS	[M+H]+	203.1	32859911
AllCCS	[M+H-H2O]+	200.6	32859911
AllCCS	[M+NH4]+	205.4	32859911
AllCCS	[M+Na]+	206.1	32859911
AllCCS	[M-H]-	200.6	32859911
AllCCS	[M+Na-2H]-	203.0	32859911
AllCCS	[M+HCOO]-	205.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Heptyl-3-methyl-2-furanundecanoic acid	CCCCCCCC1=CC(C)=C(CCCCCCCCCCC(O)=O)O1	3967.2	Standard polar	33892256
5-Heptyl-3-methyl-2-furanundecanoic acid	CCCCCCCC1=CC(C)=C(CCCCCCCCCCC(O)=O)O1	2650.6	Standard non polar	33892256
5-Heptyl-3-methyl-2-furanundecanoic acid	CCCCCCCC1=CC(C)=C(CCCCCCCCCCC(O)=O)O1	2710.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Heptyl-3-methyl-2-furanundecanoic acid,1TMS,isomer #1	CCCCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)O[Si](C)(C)C)O1	2811.3	Semi standard non polar	33892256
5-Heptyl-3-methyl-2-furanundecanoic acid,1TBDMS,isomer #1	CCCCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O1	3034.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Heptyl-3-methyl-2-furanundecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00fu-9283100000-1b32b399c095fc16d349	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Heptyl-3-methyl-2-furanundecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3-methyl-2-furanundecanoic acid 10V, Positive-QTOF	splash10-00kb-0009000000-9a7770aafaf67e9dd3ba	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3-methyl-2-furanundecanoic acid 20V, Positive-QTOF	splash10-00os-7739000000-d19113dc8f034ebf27d9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3-methyl-2-furanundecanoic acid 40V, Positive-QTOF	splash10-004l-9630000000-3bc2d74ec1ebad9e7490	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3-methyl-2-furanundecanoic acid 10V, Negative-QTOF	splash10-03di-0009000000-9c61459fc9d5ae13c82c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3-methyl-2-furanundecanoic acid 20V, Negative-QTOF	splash10-03xs-1229000000-414184540e171368540e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3-methyl-2-furanundecanoic acid 40V, Negative-QTOF	splash10-0a4l-9751000000-0ac20b8dec89ba37c0bd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3-methyl-2-furanundecanoic acid 10V, Positive-QTOF	splash10-00mk-0109000000-b34cff0b3e30932fe529	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3-methyl-2-furanundecanoic acid 20V, Positive-QTOF	splash10-00mk-5349000000-d670e750bc1433d80c25	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3-methyl-2-furanundecanoic acid 40V, Positive-QTOF	splash10-0a4l-9300000000-ff05bb1fa75ff4a12d4c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3-methyl-2-furanundecanoic acid 10V, Negative-QTOF	splash10-03di-0009000000-5906f81f4379aef032ec	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3-methyl-2-furanundecanoic acid 20V, Negative-QTOF	splash10-03dj-0019000000-81a66915d7e718dc56fd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3-methyl-2-furanundecanoic acid 40V, Negative-QTOF	splash10-0006-4694000000-052975fd64fa0a55f4bd	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

85564643

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.
Vetter W, Ulms K, Wendlinger C, van Rijn J (2016). Novel non-methylated furan fatty acids in fish from a zero discharge aquaculture system. NFS Journal.

Showing metabocard for 5-Heptyl-3-methyl-2-furanundecanoic acid (HMDB0112075)

MOL for HMDB0112075 (5-Heptyl-3-methyl-2-furanundecanoic acid)

3D MOL for HMDB0112075 (5-Heptyl-3-methyl-2-furanundecanoic acid)

3D SDF for HMDB0112075 (5-Heptyl-3-methyl-2-furanundecanoic acid)

3D-SDF for HMDB0112075 (5-Heptyl-3-methyl-2-furanundecanoic acid)

PDB for HMDB0112075 (5-Heptyl-3-methyl-2-furanundecanoic acid)

3D PDB for HMDB0112075 (5-Heptyl-3-methyl-2-furanundecanoic acid)

SMILES for HMDB0112075 (5-Heptyl-3-methyl-2-furanundecanoic acid)

INCHI for HMDB0112075 (5-Heptyl-3-methyl-2-furanundecanoic acid)

Structure for HMDB0112075 (5-Heptyl-3-methyl-2-furanundecanoic acid)

3D Structure for HMDB0112075 (5-Heptyl-3-methyl-2-furanundecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra