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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 16:17:07 UTC

Update Date

2022-03-07 03:18:04 UTC

HMDB ID

HMDB0112079

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Methyl-5-propyl-2-furantridecanoic acid

Description

3-Methyl-5-propyl-2-furantridecanoic acid is a furan fatty acid (F-acid). F-acids are heterocyclic fatty acids containing a central furan moiety with a carboxylalkyl chain (mostly 7, 9, 11, or 13 carbons) in the 2-position and an alkyl chain (mostly 3 or 5 carbons) in the 5-position. Despite being found in low concentrations in food lipids, they are excellent antixoxidants and radical scavengers. This allows them to play an important role in preventing lipid peroxidation and protecting polyunsaturated fatty acids. They are often incorporated into phospholipids and cholesterol esters of fish and other marine organisms. 3-Methyl-5-propyl-2-furantridecanoic acid, in particular, can be described by the shorthand notation 13M3. This refers to its 13-carbon carboxyalkyl moiety, the methyl substitution in the 3-position of its furan moiety, and its 3-carbon alkyl moiety.

Structure

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

HMDB0112079
     RDKit          3D
3-Methyl-5-propyl-2-furantridecanoic acid
 60 60  0  0  0  0  0  0  0  0999 V2000
   -6.3234   -1.0308    3.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0175    0.1885    2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0452    1.1493    1.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    0.4580    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345    0.4199   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9209   -0.3298   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9750   -0.6507   -2.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -0.7015   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -1.5195   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -0.6890   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -1.5964   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -0.9657   -2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    0.1821   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    0.7541   -1.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    1.9063   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    1.4625    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920    0.3916    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566    0.0136    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094   -1.0466    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0746   -0.6408    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7332    0.5191    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    1.0518    2.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8973    1.0160    0.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -0.2193    0.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249   -1.1737    2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441   -0.8806    4.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9343   -1.9168    2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7840   -0.1675    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6081    0.6988    3.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002    2.0425    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571    1.4231    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7179    0.8923   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0602   -0.5860   -3.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    0.1180   -3.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701   -1.6764   -2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -1.8883    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -2.4131   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    0.1056   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -0.1751   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -2.0384   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665   -2.4349   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   -1.7127   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855   -0.6073   -3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -0.2924   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613    0.9207   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.0735   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    1.1073   -3.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915    2.3741   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    2.7472   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    1.0798    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    2.3439    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869    0.7828   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450   -0.5025   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -0.3680    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    0.8849    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085   -1.9472    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545   -1.3439    2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7503   -1.5439    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872   -0.4518   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6907    0.3938    0.7007 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  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  2  0
 21 23  1  0
  8 24  1  0
 24  4  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 23 60  1  0
M  END


  Mrv1652309071721502D          

 24 24  0  0  0  0            999 V2000
   21.1925    1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7329    5.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8569    2.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5208    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8064    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2353    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0919    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9498    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3774    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6643    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6630    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3787    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9485    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0364    2.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0932    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2340    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1134    4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5613    4.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7009    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8077    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8051    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8939    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  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  3  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 18  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112079

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC(C)=C(CCCCCCCCCCCCC(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O3/c1-3-14-19-17-18(2)20(24-19)15-12-10-8-6-4-5-7-9-11-13-16-21(22)23/h17H,3-16H2,1-2H3,(H,22,23)

> <INCHI_KEY>
AXNISVWYOPGEHN-UHFFFAOYSA-N

> <FORMULA>
C21H36O3

> <MOLECULAR_WEIGHT>
336.516

> <EXACT_MASS>
336.266445019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.45054907451374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.94

> <JCHEM_LOGP>
7.085662376666665

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019665598153

> <JCHEM_PKA_STRONGEST_BASIC>
-2.670003021027311

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
99.83739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112079
     RDKit          3D
3-Methyl-5-propyl-2-furantridecanoic acid
 60 60  0  0  0  0  0  0  0  0999 V2000
   -6.3234   -1.0308    3.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0175    0.1885    2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0452    1.1493    1.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    0.4580    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345    0.4199   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9209   -0.3298   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9750   -0.6507   -2.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -0.7015   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -1.5195   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -0.6890   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -1.5964   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -0.9657   -2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    0.1821   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    0.7541   -1.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    1.9063   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    1.4625    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920    0.3916    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566    0.0136    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094   -1.0466    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0746   -0.6408    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7332    0.5191    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    1.0518    2.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8973    1.0160    0.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -0.2193    0.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249   -1.1737    2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441   -0.8806    4.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9343   -1.9168    2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7840   -0.1675    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6081    0.6988    3.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002    2.0425    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571    1.4231    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7179    0.8923   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0602   -0.5860   -3.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    0.1180   -3.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701   -1.6764   -2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -1.8883    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -2.4131   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    0.1056   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -0.1751   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -2.0384   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665   -2.4349   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   -1.7127   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855   -0.6073   -3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -0.2924   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613    0.9207   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.0735   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    1.1073   -3.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915    2.3741   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    2.7472   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    1.0798    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    2.3439    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869    0.7828   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450   -0.5025   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -0.3680    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    0.8849    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085   -1.9472    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545   -1.3439    2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7503   -1.5439    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872   -0.4518   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6907    0.3938    0.7007 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  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  2  0
 21 23  1  0
  8 24  1  0
 24  4  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 23 60  1  0
M  END

HEADER    PROTEIN                                 07-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-17         0                                  
HETATM    1  C   UNK     0      39.559   3.176   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.835  10.135   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      38.933   4.582   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.106   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.772   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.439   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.438   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.773   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.105   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.107   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.771   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.440   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.437   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.401   4.743   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.774   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.103   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.545   7.484   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.515   8.628   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.775   6.150   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.108   8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.770   8.772   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.436   8.002   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      17.770  10.312   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      35.269   6.471   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   18                                                            
CONECT    3    1   14                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   15                                                       
CONECT   13   11   16                                                       
CONECT   14    3   19                                                       
CONECT   15   12   20                                                       
CONECT   16   13   21                                                       
CONECT   17   18   19                                                       
CONECT   18    2   17   20                                                  
CONECT   19   14   17   24                                                  
CONECT   20   15   18   24                                                  
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0112079
HETATM    1  C1  UNL     1      -6.323  -1.031   3.099  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.018   0.188   2.558  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.045   1.149   1.891  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.384   0.458   0.758  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.834   0.420  -0.568  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.921  -0.330  -1.292  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.975  -0.651  -2.750  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.974  -0.702  -0.369  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.762  -1.520  -0.605  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.687  -0.689  -1.274  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.503  -1.596  -1.483  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.675  -0.966  -2.133  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.164   0.182  -1.255  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.365   0.754  -1.989  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.906   1.906  -1.192  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.316   1.462   0.176  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.392   0.392   0.047  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.757   0.014   1.478  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.809  -1.047   1.488  1.00  0.00           C  
HETATM   20  C20 UNL     1       7.075  -0.641   0.815  1.00  0.00           C  
HETATM   21  C21 UNL     1       7.733   0.519   1.444  1.00  0.00           C  
HETATM   22  O1  UNL     1       7.279   1.052   2.464  1.00  0.00           O  
HETATM   23  O2  UNL     1       8.897   1.016   0.860  1.00  0.00           O  
HETATM   24  O3  UNL     1      -4.289  -0.219   0.806  1.00  0.00           O  
HETATM   25  H1  UNL     1      -5.325  -1.174   2.657  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.244  -0.881   4.200  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.934  -1.917   2.879  1.00  0.00           H  
HETATM   28  H4  UNL     1      -7.784  -0.167   1.822  1.00  0.00           H  
HETATM   29  H5  UNL     1      -7.608   0.699   3.349  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.600   2.043   1.517  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.257   1.423   2.621  1.00  0.00           H  
HETATM   32  H8  UNL     1      -6.718   0.892  -0.912  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.060  -0.586  -3.060  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.468   0.118  -3.370  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.670  -1.676  -2.964  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.338  -1.888   0.352  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.020  -2.413  -1.194  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.359   0.106  -0.542  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.027  -0.175  -2.167  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.271  -2.038  -0.491  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.866  -2.435  -2.148  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.482  -1.713  -2.178  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.386  -0.607  -3.137  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.477  -0.292  -0.314  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.361   0.921  -1.141  1.00  0.00           H  
HETATM   46  H22 UNL     1       3.079  -0.073  -2.143  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.025   1.107  -3.003  1.00  0.00           H  
HETATM   48  H24 UNL     1       3.792   2.374  -1.727  1.00  0.00           H  
HETATM   49  H25 UNL     1       2.147   2.747  -1.143  1.00  0.00           H  
HETATM   50  H26 UNL     1       2.433   1.080   0.716  1.00  0.00           H  
HETATM   51  H27 UNL     1       3.744   2.344   0.732  1.00  0.00           H  
HETATM   52  H28 UNL     1       5.287   0.783  -0.470  1.00  0.00           H  
HETATM   53  H29 UNL     1       4.045  -0.503  -0.502  1.00  0.00           H  
HETATM   54  H30 UNL     1       3.804  -0.368   1.916  1.00  0.00           H  
HETATM   55  H31 UNL     1       5.044   0.885   2.081  1.00  0.00           H  
HETATM   56  H32 UNL     1       5.409  -1.947   0.973  1.00  0.00           H  
HETATM   57  H33 UNL     1       6.055  -1.344   2.546  1.00  0.00           H  
HETATM   58  H34 UNL     1       7.750  -1.544   0.841  1.00  0.00           H  
HETATM   59  H35 UNL     1       6.887  -0.452  -0.268  1.00  0.00           H  
HETATM   60  H36 UNL     1       9.691   0.394   0.701  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5    5   24
CONECT    5    6   32
CONECT    6    7    8    8
CONECT    7   33   34   35
CONECT    8    9   24
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20   56   57
CONECT   20   21   58   59
CONECT   21   22   22   23
CONECT   23   60
END

HMDB0112079
     RDKit          3D
3-Methyl-5-propyl-2-furantridecanoic acid
 60 60  0  0  0  0  0  0  0  0999 V2000
   -6.3234   -1.0308    3.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0175    0.1885    2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0452    1.1493    1.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    0.4580    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345    0.4199   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9209   -0.3298   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9750   -0.6507   -2.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -0.7015   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -1.5195   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -0.6890   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -1.5964   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -0.9657   -2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    0.1821   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    0.7541   -1.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    1.9063   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    1.4625    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920    0.3916    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566    0.0136    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094   -1.0466    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0746   -0.6408    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7332    0.5191    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    1.0518    2.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8973    1.0160    0.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -0.2193    0.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249   -1.1737    2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441   -0.8806    4.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9343   -1.9168    2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7840   -0.1675    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6081    0.6988    3.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002    2.0425    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571    1.4231    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7179    0.8923   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0602   -0.5860   -3.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676    0.1180   -3.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701   -1.6764   -2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -1.8883    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -2.4131   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    0.1056   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265   -0.1751   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -2.0384   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665   -2.4349   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   -1.7127   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855   -0.6073   -3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -0.2924   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613    0.9207   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.0735   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    1.1073   -3.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915    2.3741   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    2.7472   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    1.0798    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    2.3439    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869    0.7828   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450   -0.5025   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -0.3680    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    0.8849    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085   -1.9472    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545   -1.3439    2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7503   -1.5439    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872   -0.4518   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6907    0.3938    0.7007 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  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  2  0
 21 23  1  0
  8 24  1  0
 24  4  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 23 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Methyl-5-propyl-2-furantridecanoate	Generator
13m3	HMDB
MonoMe(13,3)	HMDB
13-(3-Methyl-5-propyl-2-furyl)tridecanoic acid	HMDB
3-methyl-5-propyl-2-furantridecanoic acid	HMDB
14,17-Epoxy-15-methyl-14,16-eicosadienoic acid	HMDB
14,17-Epoxy-15-methyleicosa-14,16-dienoic acid	HMDB
13-(3-Methyl-5-propylfuran-2-yl)tridecanoic acid	HMDB
3-Methyl-5-propylfuran-2-tridecanoate	HMDB
13-(3-Methyl-5-propylfuran-2-yl)tridecanoate	HMDB
3-Methyl-5-propyl-2-furantridecanoate	HMDB
14,17-epoxy-15-methyleicosa-14,16-dienoic acid	SMPDB, HMDB

Chemical Formula

C₂₁H₃₆O₃

Average Molecular Weight

336.516

Monoisotopic Molecular Weight

336.266445019

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCC1=CC(C)=C(CCCCCCCCCCCCC(O)=O)O1

InChI Identifier

InChI=1S/C21H36O3/c1-3-14-19-17-18(2)20(24-19)15-12-10-8-6-4-5-7-9-11-13-16-21(22)23/h17H,3-16H2,1-2H3,(H,22,23)

InChI Key

AXNISVWYOPGEHN-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

Exogenous (HMDB: HMDB0112079)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.94	ALOGPS
logP	7.09	ChemAxon
logS	-5.2	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	15	ChemAxon
Refractivity	99.84 m³·mol⁻¹	ChemAxon
Polarizability	43.45 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]+	183.736	31661259
DarkChem	[M-H]-	184.199	31661259
DeepCCS	[M+H]+	188.262	30932474
DeepCCS	[M-H]-	185.711	30932474
DeepCCS	[M-2H]-	219.269	30932474
DeepCCS	[M+Na]+	194.661	30932474
AllCCS	[M+H]+	193.8	32859911
AllCCS	[M+H-H2O]+	191.0	32859911
AllCCS	[M+NH4]+	196.4	32859911
AllCCS	[M+Na]+	197.1	32859911
AllCCS	[M-H]-	193.3	32859911
AllCCS	[M+Na-2H]-	195.2	32859911
AllCCS	[M+HCOO]-	197.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.85 minutes	32390414
Predicted by Siyang on May 30, 2022	25.4898 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.89 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2954.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	736.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	282.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	371.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	604.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1039.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1052.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	101.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2335.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	725.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2259.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	817.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	529.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	602.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	619.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methyl-5-propyl-2-furantridecanoic acid	CCCC1=CC(C)=C(CCCCCCCCCCCCC(O)=O)O1	3688.4	Standard polar	33892256
3-Methyl-5-propyl-2-furantridecanoic acid	CCCC1=CC(C)=C(CCCCCCCCCCCCC(O)=O)O1	2463.5	Standard non polar	33892256
3-Methyl-5-propyl-2-furantridecanoic acid	CCCC1=CC(C)=C(CCCCCCCCCCCCC(O)=O)O1	2519.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Methyl-5-propyl-2-furantridecanoic acid,1TMS,isomer #1	CCCC1=CC(C)=C(CCCCCCCCCCCCC(=O)O[Si](C)(C)C)O1	2626.5	Semi standard non polar	33892256
3-Methyl-5-propyl-2-furantridecanoic acid,1TBDMS,isomer #1	CCCC1=CC(C)=C(CCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O1	2851.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-5-propyl-2-furantridecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00bl-6893000000-6ebd0b275918e3c5e865	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-5-propyl-2-furantridecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3890000000-ee64b371f5f480ecbf7c	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-5-propyl-2-furantridecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furantridecanoic acid 10V, Positive-QTOF	splash10-014i-0119000000-c347006a0ab5491232d3	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furantridecanoic acid 20V, Positive-QTOF	splash10-010c-1953000000-f71cbcccfa89df0757c5	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furantridecanoic acid 40V, Positive-QTOF	splash10-00di-5920000000-74090d055e08a8544209	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furantridecanoic acid 10V, Negative-QTOF	splash10-000i-0019000000-fcfb79ef6364968578e5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furantridecanoic acid 20V, Negative-QTOF	splash10-00kr-1249000000-a2235e1aba9f925ba60d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furantridecanoic acid 40V, Negative-QTOF	splash10-0a4l-9440000000-58a15bc5f91cd4bb7c90	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furantridecanoic acid 10V, Negative-QTOF	splash10-000i-0009000000-66cc82d2e3147caea49b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furantridecanoic acid 20V, Negative-QTOF	splash10-00kr-2059000000-fbaa4f916c0a257b589e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furantridecanoic acid 40V, Negative-QTOF	splash10-006x-9642000000-91c8d3e43d50919b2b85	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furantridecanoic acid 10V, Positive-QTOF	splash10-0gbi-2439000000-cd871df0799a050625a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furantridecanoic acid 20V, Positive-QTOF	splash10-0l2b-6945000000-0eb3deda6d173746b9c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-5-propyl-2-furantridecanoic acid 40V, Positive-QTOF	splash10-0a5c-9210000000-dffd9c981c29689611f3	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

74849736

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101622746

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Ishii K, Okajima H, Koyamatsu T, Okada Y, Watanabe H: The composition of furan fatty acids in the crayfish. Lipids. 1988 Jul;23(7):694-700. doi: 10.1007/BF02535671. [PubMed:27520122 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Vetter W, Wendlinger C (2013). Furan fatty acids – valuable minor fatty acids in food. Lipid Technology.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3-Methyl-5-propyl-2-furantridecanoic acid (HMDB0112079)

MOL for HMDB0112079 (3-Methyl-5-propyl-2-furantridecanoic acid)

3D MOL for HMDB0112079 (3-Methyl-5-propyl-2-furantridecanoic acid)

3D SDF for HMDB0112079 (3-Methyl-5-propyl-2-furantridecanoic acid)

3D-SDF for HMDB0112079 (3-Methyl-5-propyl-2-furantridecanoic acid)

PDB for HMDB0112079 (3-Methyl-5-propyl-2-furantridecanoic acid)

3D PDB for HMDB0112079 (3-Methyl-5-propyl-2-furantridecanoic acid)

SMILES for HMDB0112079 (3-Methyl-5-propyl-2-furantridecanoic acid)

INCHI for HMDB0112079 (3-Methyl-5-propyl-2-furantridecanoic acid)

Structure for HMDB0112079 (3-Methyl-5-propyl-2-furantridecanoic acid)

3D Structure for HMDB0112079 (3-Methyl-5-propyl-2-furantridecanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra