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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-07 19:57:28 UTC

Update Date

2022-03-07 03:18:04 UTC

HMDB ID

HMDB0112068

Secondary Accession Numbers

None

Metabolite Identification

Common Name

12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid

Description

12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid is an unsaturated 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. 12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid, in particular, can be described by the shorthand notation 11D3:1. This refers to its 11-carbon carboxyalkenyl moiety, the dimethyl substitutions in the 3- and 4-positions of its furan moiety, and its 3-carbon alkyl moiety. It has been identified in the fish liver.

Structure

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

HMDB0112068
     RDKit          3D
12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
   -8.3191   -0.4913   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8847   -0.0904   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715   -1.1419    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666   -0.6439    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -1.0377   -0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457   -0.4140    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -0.6267   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -1.5070   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839   -1.8084   -2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -0.9412   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.1657   -2.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -0.2130   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434   -0.3451   -1.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    0.6027   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354    0.3470    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732    1.3738    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9924    1.1548    2.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577    0.2000    2.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8059    2.0152    3.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    0.4857    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    1.4008    1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786    0.3203    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766    1.0563    2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9763   -0.1036    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3485   -1.6093   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7080   -0.1158   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653    0.9028    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4529   -0.0007   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0666   -2.0394   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4730   -1.3779    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.0707   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675   -2.0614   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -2.8611   -2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946   -1.5089   -3.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    0.1297   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -1.2046   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -2.2190   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744   -0.9846   -3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -0.4936   -0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    0.8248   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   -0.0382   -3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2542   -1.4034   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    1.6361   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480    0.5355   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154   -0.6850    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773    0.4217    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479    2.3754    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8369    1.2656    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052    2.8180    3.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    2.1927    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926    1.9419    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    0.8566    2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136    0.4330    2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111    1.9634    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    1.3104    3.3730 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  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  2  0
 17 19  1  0
  6 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  4  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
M  END


  Mrv1652309071721402D          

 25 25  0  0  0  0            999 V2000
   17.8116   -1.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5529    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3520    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4760   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2833    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9978    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4255    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6555   -0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7325    0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1804    1.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3200   -0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4268    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5130    0.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4268    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9978    0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  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  4  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  2  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
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 25 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112068

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCCCCC(O)=O)=C(\[H])C1=C(C)C(C)=C(CCC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-4-13-18-16(2)17(3)19(23-18)14-11-9-7-5-6-8-10-12-15-20(21)22/h11,14H,4-10,12-13,15H2,1-3H3,(H,21,22)/b14-11+

> <INCHI_KEY>
NMHPTAUYAAPPFD-SDNWHVSQSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.61539824291382

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10E)-11-(3,4-dimethyl-5-propylfuran-2-yl)undec-10-enoic acid

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
6.586632239333334

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021116886932046

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6216775143705946

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
96.63919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10E)-11-(3,4-dimethyl-5-propylfuran-2-yl)undec-10-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112068
     RDKit          3D
12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
   -8.3191   -0.4913   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8847   -0.0904   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715   -1.1419    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666   -0.6439    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -1.0377   -0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457   -0.4140    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -0.6267   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -1.5070   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839   -1.8084   -2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -0.9412   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.1657   -2.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -0.2130   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434   -0.3451   -1.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    0.6027   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354    0.3470    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732    1.3738    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9924    1.1548    2.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577    0.2000    2.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8059    2.0152    3.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    0.4857    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    1.4008    1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786    0.3203    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766    1.0563    2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9763   -0.1036    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3485   -1.6093   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7080   -0.1158   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653    0.9028    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4529   -0.0007   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0666   -2.0394   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4730   -1.3779    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.0707   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675   -2.0614   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8855   -2.2190   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5194   -0.4936   -0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    0.8248   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   -0.0382   -3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2542   -1.4034   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    1.6361   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480    0.5355   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154   -0.6850    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773    0.4217    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479    2.3754    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8369    1.2656    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052    2.8180    3.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    2.1927    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926    1.9419    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    0.8566    2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136    0.4330    2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111    1.9634    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    1.3104    3.3730 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  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  2  0
 17 19  1  0
  6 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  4  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  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      33.248  -3.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.765   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.524   3.824   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.622  -1.729   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.462   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.128   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.796   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.795   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.129   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.461   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.463   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.127   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.090  -1.568   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.463   2.461   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.793   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.234   1.173   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.203   2.317   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.464  -0.161   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.797   1.691   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.460   4.771   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.126   4.001   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      15.460   6.311   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      28.958   0.159   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0      28.797   4.771   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      26.129   1.691   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4    1   13                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   14   24                                                  
CONECT   12   10   15                                                       
CONECT   13    4   18                                                       
CONECT   14   11   19   25                                                  
CONECT   15   12   20                                                       
CONECT   16    2   17   18                                                  
CONECT   17    3   16   19                                                  
CONECT   18   13   16   23                                                  
CONECT   19   14   17   23                                                  
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   19                                                       
CONECT   24   11                                                            
CONECT   25   14                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0112068
HETATM    1  C1  UNL     1      -8.319  -0.491  -0.363  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.885  -0.090  -0.210  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.072  -1.142   0.514  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.667  -0.644   0.611  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.633  -1.038  -0.113  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.546  -0.414   0.212  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.230  -0.627  -0.408  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.087  -1.507  -1.371  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.184  -1.808  -2.070  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.254  -0.941  -1.472  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.609  -1.166  -2.127  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.558  -0.213  -1.399  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.943  -0.345  -1.970  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.846   0.603  -1.236  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.935   0.347   0.231  1.00  0.00           C  
HETATM   16  C15 UNL     1       6.873   1.374   0.837  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.992   1.155   2.297  1.00  0.00           C  
HETATM   18  O2  UNL     1       6.358   0.200   2.837  1.00  0.00           O  
HETATM   19  O3  UNL     1       7.806   2.015   3.031  1.00  0.00           O  
HETATM   20  C17 UNL     1      -2.831   0.486   1.238  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.871   1.401   1.906  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.179   0.320   1.472  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.977   1.056   2.482  1.00  0.00           C  
HETATM   24  H1  UNL     1      -8.976  -0.104   0.442  1.00  0.00           H  
HETATM   25  H2  UNL     1      -8.349  -1.609  -0.423  1.00  0.00           H  
HETATM   26  H3  UNL     1      -8.708  -0.116  -1.322  1.00  0.00           H  
HETATM   27  H4  UNL     1      -6.765   0.903   0.266  1.00  0.00           H  
HETATM   28  H5  UNL     1      -6.453  -0.001  -1.226  1.00  0.00           H  
HETATM   29  H6  UNL     1      -6.067  -2.039  -0.135  1.00  0.00           H  
HETATM   30  H7  UNL     1      -6.473  -1.378   1.509  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.357  -0.071  -0.091  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.967  -2.061  -1.684  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.461  -2.861  -2.066  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.095  -1.509  -3.149  1.00  0.00           H  
HETATM   35  H12 UNL     1       1.015   0.130  -1.584  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.297  -1.205  -0.387  1.00  0.00           H  
HETATM   37  H14 UNL     1       2.886  -2.219  -1.942  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.574  -0.985  -3.209  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.519  -0.494  -0.324  1.00  0.00           H  
HETATM   40  H17 UNL     1       3.220   0.825  -1.561  1.00  0.00           H  
HETATM   41  H18 UNL     1       4.894  -0.038  -3.027  1.00  0.00           H  
HETATM   42  H19 UNL     1       5.254  -1.403  -1.840  1.00  0.00           H  
HETATM   43  H20 UNL     1       5.479   1.636  -1.419  1.00  0.00           H  
HETATM   44  H21 UNL     1       6.848   0.536  -1.693  1.00  0.00           H  
HETATM   45  H22 UNL     1       6.315  -0.685   0.403  1.00  0.00           H  
HETATM   46  H23 UNL     1       4.977   0.422   0.754  1.00  0.00           H  
HETATM   47  H24 UNL     1       6.448   2.375   0.597  1.00  0.00           H  
HETATM   48  H25 UNL     1       7.837   1.266   0.339  1.00  0.00           H  
HETATM   49  H26 UNL     1       7.405   2.818   3.510  1.00  0.00           H  
HETATM   50  H27 UNL     1      -1.526   2.193   1.179  1.00  0.00           H  
HETATM   51  H28 UNL     1      -2.393   1.942   2.711  1.00  0.00           H  
HETATM   52  H29 UNL     1      -0.969   0.857   2.237  1.00  0.00           H  
HETATM   53  H30 UNL     1      -5.814   0.433   2.830  1.00  0.00           H  
HETATM   54  H31 UNL     1      -5.411   1.963   2.006  1.00  0.00           H  
HETATM   55  H32 UNL     1      -4.362   1.310   3.373  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   22   22
CONECT    5    6
CONECT    6    7   20   20
CONECT    7    8    8   31
CONECT    8    9   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   18   19
CONECT   19   49
CONECT   20   21   22
CONECT   21   50   51   52
CONECT   22   23
CONECT   23   53   54   55
END

HMDB0112068
     RDKit          3D
12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
   -8.3191   -0.4913   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8847   -0.0904   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715   -1.1419    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666   -0.6439    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330   -1.0377   -0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457   -0.4140    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -0.6267   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -1.5070   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839   -1.8084   -2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -0.9412   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.1657   -2.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -0.2130   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434   -0.3451   -1.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    0.6027   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354    0.3470    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732    1.3738    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9924    1.1548    2.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577    0.2000    2.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8059    2.0152    3.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    0.4857    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    1.4008    1.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786    0.3203    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766    1.0563    2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9763   -0.1036    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3485   -1.6093   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7080   -0.1158   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653    0.9028    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4529   -0.0007   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0666   -2.0394   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4730   -1.3779    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.0707   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675   -2.0614   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -2.8611   -2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946   -1.5089   -3.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    0.1297   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -1.2046   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -2.2190   -1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744   -0.9846   -3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -0.4936   -0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    0.8248   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   -0.0382   -3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2542   -1.4034   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4792    1.6361   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480    0.5355   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154   -0.6850    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773    0.4217    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479    2.3754    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8369    1.2656    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052    2.8180    3.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    2.1927    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926    1.9419    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    0.8566    2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136    0.4330    2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111    1.9634    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    1.3104    3.3730 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  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  2  0
 17 19  1  0
  6 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  4  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 19 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(10E)-11-(3,4-Dimethyl-5-propylfuran-2-yl)undec-10-enoate	Generator
11:1D3	SMPDB, HMDB
DiMe(11:1,3)	SMPDB, HMDB
12,15-epoxy-13,14-dimethyl-10,12,14-octadecatrienoic acid	SMPDB, HMDB
12,15-epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid	SMPDB
12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoate	Generator

Chemical Formula

C₂₀H₃₂O₃

Average Molecular Weight

320.473

Monoisotopic Molecular Weight

320.23514489

IUPAC Name

(10E)-11-(3,4-dimethyl-5-propylfuran-2-yl)undec-10-enoic acid

Traditional Name

(10E)-11-(3,4-dimethyl-5-propylfuran-2-yl)undec-10-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCCC(O)=O)=C(\[H])C1=C(C)C(C)=C(CCC)O1

InChI Identifier

InChI=1S/C20H32O3/c1-4-13-18-16(2)17(3)19(23-18)14-11-9-7-5-6-8-10-12-15-20(21)22/h11,14H,4-10,12-13,15H2,1-3H3,(H,21,22)/b14-11+

InChI Key

NMHPTAUYAAPPFD-SDNWHVSQSA-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
Unsaturated fatty acid
Furan
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
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	6.05	ALOGPS
logP	6.59	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	5.02	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	12	ChemAxon
Refractivity	96.64 m³·mol⁻¹	ChemAxon
Polarizability	40.62 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]+	182.534	31661259
DarkChem	[M-H]-	180.975	31661259
DeepCCS	[M+H]+	187.344	30932474
DeepCCS	[M-H]-	184.975	30932474
DeepCCS	[M-2H]-	218.818	30932474
DeepCCS	[M+Na]+	194.187	30932474
AllCCS	[M+H]+	187.0	32859911
AllCCS	[M+H-H2O]+	184.0	32859911
AllCCS	[M+NH4]+	189.7	32859911
AllCCS	[M+Na]+	190.5	32859911
AllCCS	[M-H]-	187.8	32859911
AllCCS	[M+Na-2H]-	189.3	32859911
AllCCS	[M+HCOO]-	191.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid	[H]\C(CCCCCCCCC(O)=O)=C(\[H])C1=C(C)C(C)=C(CCC)O1	3445.9	Standard polar	33892256
12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid	[H]\C(CCCCCCCCC(O)=O)=C(\[H])C1=C(C)C(C)=C(CCC)O1	2401.8	Standard non polar	33892256
12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid	[H]\C(CCCCCCCCC(O)=O)=C(\[H])C1=C(C)C(C)=C(CCC)O1	2463.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid,1TMS,isomer #1	CCCC1=C(C)C(C)=C(/C=C/CCCCCCCCC(=O)O[Si](C)(C)C)O1	2590.7	Semi standard non polar	33892256
12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid,1TBDMS,isomer #1	CCCC1=C(C)C(C)=C(/C=C/CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O1	2835.1	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 - 12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-004i-8693000000-942d61e917c4c8637832	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic 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 - 12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid 10V, Positive-QTOF	splash10-0udi-0139000000-779086d4865039b731ca	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid 20V, Positive-QTOF	splash10-0f9i-1893000000-1f92882733227d6d4cfa	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid 40V, Positive-QTOF	splash10-06ei-7950000000-45a17d0ec9f9159771a6	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid 10V, Negative-QTOF	splash10-014i-0019000000-2edfee4c70a887bb1d5c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid 20V, Negative-QTOF	splash10-0gdi-1169000000-cd506be7059d301510d0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid 40V, Negative-QTOF	splash10-0a4i-9450000000-3cbd253f8011b5621e04	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid 10V, Negative-QTOF	splash10-014i-0009000000-2958c5532d262bcda2ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid 20V, Negative-QTOF	splash10-0ldi-4169000000-d4a24fee22e8c1fef3b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid 40V, Negative-QTOF	splash10-05mp-4892000000-60ad80d490d449bbb83b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid 10V, Positive-QTOF	splash10-00di-0196000000-23d81e0383aff6325a46	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid 20V, Positive-QTOF	splash10-000i-0491000000-6158b79b5c403e926545	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid 40V, Positive-QTOF	splash10-0bu0-4910000000-a2c120651a34337e170a	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

131819619

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.

Showing metabocard for 12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid (HMDB0112068)

MOL for HMDB0112068 (12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid)

3D MOL for HMDB0112068 (12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid)

3D SDF for HMDB0112068 (12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid)

3D-SDF for HMDB0112068 (12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid)

PDB for HMDB0112068 (12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid)

3D PDB for HMDB0112068 (12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid)

SMILES for HMDB0112068 (12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid)

INCHI for HMDB0112068 (12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid)

Structure for HMDB0112068 (12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid)

3D Structure for HMDB0112068 (12,15-Epoxy-13,14-dimethyloctadeca-10,12,14-trienoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra