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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 16:18:19 UTC

Update Date

2022-03-07 03:18:04 UTC

HMDB ID

HMDB0112091

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Heptyl-3,4-dimethyl-2-furanheptanoic acid

Description

5-Heptyl-3,4-dimethyl-2-furanheptanoic 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-3,4-dimethyl-2-furanheptanoic acid, in particular, can be described by the shorthand notation 7D7. This refers to its 7-carbon carboxyalkyl moiety, the dimethyl substitutions in the 3- and 4-positions 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

HMDB0112091
     RDKit          3D
5-Heptyl-3,4-dimethyl-2-furanheptanoic acid
 57 57  0  0  0  0  0  0  0  0999 V2000
   -5.9012    2.8396    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3039    2.3312    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179    0.8397    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338    0.1702   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    0.7322   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636    0.0914   -2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -1.3365   -2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -1.6888   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -1.7791   -1.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -2.0908   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -2.2841   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076   -1.0849    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805   -1.4097    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090   -0.3398    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409    0.9453    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093    2.0247    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328    3.2623    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636    3.3008   -0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    4.4144    0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -2.2206    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -2.5652    2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   -1.9622    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -2.0437    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310    2.6017    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8736    2.3630    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9672    3.9465    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9566    2.5786   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135    2.8197    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239    0.6564    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1190    0.3693    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295    0.4044   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -0.9116   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711    1.8260   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213    0.6778   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    0.6633   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    0.2753   -3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720   -2.0198   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -1.6794   -3.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -3.1792    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609   -2.3825   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807   -0.1545   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -0.9126    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922   -1.5922   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -2.4113    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765   -0.6370    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9847   -0.1835    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    0.7645   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540    1.2391    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551    2.1802    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    1.6718    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654    5.2352    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -1.6826    2.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -3.3267    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -3.0309    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -1.0540    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252   -2.6524    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -2.6094    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 10 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  8  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
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
M  END


  Mrv1652309081718182D          

 23 23  0  0  0  0            999 V2000
   15.5052   -2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9345    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7335    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1697   -1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3492   -1.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0136   -0.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1931   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8576    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0371    0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1140    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5620    2.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7015    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8083    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0926    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    1.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  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  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
M  END
> <DATABASE_ID>
HMDB0112091

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1=C(C)C(C)=C(CCCCCCC(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O3/c1-4-5-6-7-10-13-18-16(2)17(3)19(23-18)14-11-8-9-12-15-20(21)22/h4-15H2,1-3H3,(H,21,22)

> <INCHI_KEY>
ORKHLNOFYHAZPY-UHFFFAOYSA-N

> <FORMULA>
C20H34O3

> <MOLECULAR_WEIGHT>
322.489

> <EXACT_MASS>
322.250794955

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.388689095598956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoic acid

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
6.709946435999999

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.577150944207176

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5779391696787157

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
95.67659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112091
     RDKit          3D
5-Heptyl-3,4-dimethyl-2-furanheptanoic acid
 57 57  0  0  0  0  0  0  0  0999 V2000
   -5.9012    2.8396    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3039    2.3312    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179    0.8397    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338    0.1702   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    0.7322   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636    0.0914   -2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -1.3365   -2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -1.6888   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -1.7791   -1.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -2.0908   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -2.2841   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076   -1.0849    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805   -1.4097    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090   -0.3398    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409    0.9453    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093    2.0247    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328    3.2623    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636    3.3008   -0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    4.4144    0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -2.2206    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -2.5652    2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   -1.9622    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -2.0437    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310    2.6017    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8736    2.3630    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9672    3.9465    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9566    2.5786   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135    2.8197    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239    0.6564    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1190    0.3693    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295    0.4044   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -0.9116   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711    1.8260   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213    0.6778   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    0.6633   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    0.2753   -3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720   -2.0198   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -1.6794   -3.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -3.1792    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609   -2.3825   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807   -0.1545   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -0.9126    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922   -1.5922   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -2.4113    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765   -0.6370    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9847   -0.1835    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    0.7645   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540    1.2391    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551    2.1802    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    1.6718    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654    5.2352    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -1.6826    2.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -3.3267    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -3.0309    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -1.0540    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252   -2.6524    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -2.6094    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 10 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  8  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
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
M  END

HEADER    PROTEIN                                 08-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-17         0                                  
HETATM    1  C   UNK     0      28.943  -3.961   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.144   3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.903   6.134   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.317  -2.554   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.785  -2.393   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.159  -0.986   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.627  -0.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.175   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.841   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.001   0.581   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.508   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.507   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.469   0.742   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.842   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.173   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.613   3.483   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.582   4.627   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.843   2.149   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.176   4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.840   4.771   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.506   4.001   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.840   6.311   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      20.337   2.469   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    9   11                                                       
CONECT    9    8   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   18                                                       
CONECT   14   11   19                                                       
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                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0112091
HETATM    1  C1  UNL     1      -5.901   2.840   1.720  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.304   2.331   0.403  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.118   0.840   0.586  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.534   0.170  -0.634  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.181   0.732  -0.979  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.564   0.091  -2.153  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.205  -1.336  -2.115  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.147  -1.689  -1.119  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.147  -1.779  -1.428  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.858  -2.091  -0.393  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.334  -2.284  -0.328  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.008  -1.085   0.315  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.480  -1.410   0.316  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.309  -0.340   0.932  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.141   0.945   0.167  1.00  0.00           C  
HETATM   16  C15 UNL     1       6.009   2.025   0.795  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.833   3.262   0.038  1.00  0.00           C  
HETATM   18  O2  UNL     1       5.064   3.301  -0.945  1.00  0.00           O  
HETATM   19  O3  UNL     1       6.517   4.414   0.399  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.016  -2.221   0.673  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.356  -2.565   2.062  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.290  -1.962   0.211  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.498  -2.044   1.071  1.00  0.00           C  
HETATM   24  H1  UNL     1      -5.131   2.602   2.505  1.00  0.00           H  
HETATM   25  H2  UNL     1      -6.874   2.363   1.926  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.967   3.946   1.611  1.00  0.00           H  
HETATM   27  H4  UNL     1      -5.957   2.579  -0.438  1.00  0.00           H  
HETATM   28  H5  UNL     1      -4.313   2.820   0.296  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.424   0.656   1.429  1.00  0.00           H  
HETATM   30  H7  UNL     1      -6.119   0.369   0.758  1.00  0.00           H  
HETATM   31  H8  UNL     1      -5.229   0.404  -1.499  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.546  -0.912  -0.480  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.271   1.826  -1.206  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.521   0.678  -0.103  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.603   0.663  -2.389  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.159   0.275  -3.104  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.072  -2.020  -1.921  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.840  -1.679  -3.129  1.00  0.00           H  
HETATM   39  H16 UNL     1       2.631  -3.179   0.241  1.00  0.00           H  
HETATM   40  H17 UNL     1       2.761  -2.382  -1.347  1.00  0.00           H  
HETATM   41  H18 UNL     1       2.781  -0.154  -0.264  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.688  -0.913   1.339  1.00  0.00           H  
HETATM   43  H20 UNL     1       4.792  -1.592  -0.753  1.00  0.00           H  
HETATM   44  H21 UNL     1       4.636  -2.411   0.797  1.00  0.00           H  
HETATM   45  H22 UNL     1       6.376  -0.637   0.991  1.00  0.00           H  
HETATM   46  H23 UNL     1       4.985  -0.183   1.999  1.00  0.00           H  
HETATM   47  H24 UNL     1       5.367   0.765  -0.885  1.00  0.00           H  
HETATM   48  H25 UNL     1       4.054   1.239   0.263  1.00  0.00           H  
HETATM   49  H26 UNL     1       5.655   2.180   1.836  1.00  0.00           H  
HETATM   50  H27 UNL     1       7.060   1.672   0.774  1.00  0.00           H  
HETATM   51  H28 UNL     1       5.965   5.235   0.644  1.00  0.00           H  
HETATM   52  H29 UNL     1       0.243  -1.683   2.757  1.00  0.00           H  
HETATM   53  H30 UNL     1      -0.361  -3.327   2.444  1.00  0.00           H  
HETATM   54  H31 UNL     1       1.357  -3.031   2.154  1.00  0.00           H  
HETATM   55  H32 UNL     1      -2.750  -1.054   1.432  1.00  0.00           H  
HETATM   56  H33 UNL     1      -2.225  -2.652   1.981  1.00  0.00           H  
HETATM   57  H34 UNL     1      -3.319  -2.609   0.575  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   22   22
CONECT    9   10
CONECT   10   11   20   20
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18   18   19
CONECT   19   51
CONECT   20   21   22
CONECT   21   52   53   54
CONECT   22   23
CONECT   23   55   56   57
END

HMDB0112091
     RDKit          3D
5-Heptyl-3,4-dimethyl-2-furanheptanoic acid
 57 57  0  0  0  0  0  0  0  0999 V2000
   -5.9012    2.8396    1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3039    2.3312    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179    0.8397    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338    0.1702   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    0.7322   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636    0.0914   -2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047   -1.3365   -2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -1.6888   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -1.7791   -1.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -2.0908   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -2.2841   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076   -1.0849    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805   -1.4097    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090   -0.3398    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409    0.9453    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093    2.0247    0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328    3.2623    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636    3.3008   -0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    4.4144    0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -2.2206    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -2.5652    2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   -1.9622    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -2.0437    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1310    2.6017    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8736    2.3630    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9672    3.9465    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9566    2.5786   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135    2.8197    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239    0.6564    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1190    0.3693    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295    0.4044   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -0.9116   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711    1.8260   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213    0.6778   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    0.6633   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    0.2753   -3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720   -2.0198   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -1.6794   -3.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -3.1792    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609   -2.3825   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807   -0.1545   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -0.9126    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922   -1.5922   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -2.4113    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765   -0.6370    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9847   -0.1835    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    0.7645   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540    1.2391    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551    2.1802    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    1.6718    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654    5.2352    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -1.6826    2.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -3.3267    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -3.0309    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -1.0540    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252   -2.6524    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -2.6094    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 10 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  8  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
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-(5-Heptyl-3,4-dimethylfuran-2-yl)heptanoate	Generator
7D7	SMPDB, HMDB
DiMe(7,7)	SMPDB, HMDB
7-(5-heptyl-3,4-dimethyl-2-furyl)heptanoic acid	SMPDB, HMDB
5-heptyl-3,4-dimethyl-2-furanheptanoic acid	SMPDB
8,11-epoxy-9,10-dimethyl-8,10-octadecadienoic acid	SMPDB, HMDB
8,11-epoxy-9,10-dimethyloctadeca-8,10-dienoic acid	SMPDB, HMDB
7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoic acid	SMPDB, HMDB
5-Heptyl-3,4-dimethyl-2-furanheptanoate	Generator

Chemical Formula

C₂₀H₃₄O₃

Average Molecular Weight

322.489

Monoisotopic Molecular Weight

322.250794955

IUPAC Name

7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoic acid

Traditional Name

7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoic acid

CAS Registry Number

116643-35-7

SMILES

CCCCCCCC1=C(C)C(C)=C(CCCCCCC(O)=O)O1

InChI Identifier

InChI=1S/C20H34O3/c1-4-5-6-7-10-13-18-16(2)17(3)19(23-18)14-11-8-9-12-15-20(21)22/h4-15H2,1-3H3,(H,21,22)

InChI Key

ORKHLNOFYHAZPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Furanoid fatty acids

Alternative Parents

Substituents

Furanoid fatty acid
Medium-chain fatty acid
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	6.33	ALOGPS
logP	6.71	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.58	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	13	ChemAxon
Refractivity	95.68 m³·mol⁻¹	ChemAxon
Polarizability	41.39 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]+	183.129	31661259
DarkChem	[M-H]-	183.139	31661259
DeepCCS	[M+H]+	192.669	30932474
DeepCCS	[M-H]-	190.181	30932474
DeepCCS	[M-2H]-	223.322	30932474
DeepCCS	[M+Na]+	199.012	30932474
AllCCS	[M+H]+	188.8	32859911
AllCCS	[M+H-H2O]+	185.9	32859911
AllCCS	[M+NH4]+	191.5	32859911
AllCCS	[M+Na]+	192.2	32859911
AllCCS	[M-H]-	189.1	32859911
AllCCS	[M+Na-2H]-	190.7	32859911
AllCCS	[M+HCOO]-	192.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Heptyl-3,4-dimethyl-2-furanheptanoic acid	CCCCCCCC1=C(C)C(C)=C(CCCCCCC(O)=O)O1	3500.1	Standard polar	33892256
5-Heptyl-3,4-dimethyl-2-furanheptanoic acid	CCCCCCCC1=C(C)C(C)=C(CCCCCCC(O)=O)O1	2343.0	Standard non polar	33892256
5-Heptyl-3,4-dimethyl-2-furanheptanoic acid	CCCCCCCC1=C(C)C(C)=C(CCCCCCC(O)=O)O1	2424.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Heptyl-3,4-dimethyl-2-furanheptanoic acid,1TMS,isomer #1	CCCCCCCC1=C(C)C(C)=C(CCCCCCC(=O)O[Si](C)(C)C)O1	2501.5	Semi standard non polar	33892256
5-Heptyl-3,4-dimethyl-2-furanheptanoic acid,1TBDMS,isomer #1	CCCCCCCC1=C(C)C(C)=C(CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O1	2749.5	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-3,4-dimethyl-2-furanheptanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-05dr-9063000000-d41d136be86c22a0ecf6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Heptyl-3,4-dimethyl-2-furanheptanoic 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-3,4-dimethyl-2-furanheptanoic acid 10V, Positive-QTOF	splash10-0a4i-0039000000-d87dcf7b3b585773dc42	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3,4-dimethyl-2-furanheptanoic acid 20V, Positive-QTOF	splash10-0adu-9363000000-6bebb188d3459ee14055	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3,4-dimethyl-2-furanheptanoic acid 40V, Positive-QTOF	splash10-0006-9320000000-a9ceaf635979e9eacd60	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3,4-dimethyl-2-furanheptanoic acid 10V, Negative-QTOF	splash10-00di-0019000000-c1982987ca7545709f4f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3,4-dimethyl-2-furanheptanoic acid 20V, Negative-QTOF	splash10-0kor-1189000000-e84994de61fc2a586587	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3,4-dimethyl-2-furanheptanoic acid 40V, Negative-QTOF	splash10-0a4i-7950000000-238bc35980bd7b9cfb70	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3,4-dimethyl-2-furanheptanoic acid 10V, Positive-QTOF	splash10-05fr-0059000000-2cb8e4926438a913cf10	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3,4-dimethyl-2-furanheptanoic acid 20V, Positive-QTOF	splash10-05fr-2932000000-dad1c009f4e63bbff00d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3,4-dimethyl-2-furanheptanoic acid 40V, Positive-QTOF	splash10-0a4i-9200000000-3a18a53e8d7f5a3a2d03	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3,4-dimethyl-2-furanheptanoic acid 10V, Negative-QTOF	splash10-00di-0009000000-b168eca3bdaad036029c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3,4-dimethyl-2-furanheptanoic acid 20V, Negative-QTOF	splash10-00di-0059000000-297a0f7dc574e8c992b8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heptyl-3,4-dimethyl-2-furanheptanoic acid 40V, Negative-QTOF	splash10-006x-7890000000-9c8d71363a851d8de25b	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

85564675

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.
Dembitsky VM, Rezanka, T (1996). Furan fatty acids of some brackish invertebrates from the Caspian sea. Comparative Biochemistry and Physiology Part B: Biochemistry and Molecular Biology.

Showing metabocard for 5-Heptyl-3,4-dimethyl-2-furanheptanoic acid (HMDB0112091)

MOL for HMDB0112091 (5-Heptyl-3,4-dimethyl-2-furanheptanoic acid)

3D MOL for HMDB0112091 (5-Heptyl-3,4-dimethyl-2-furanheptanoic acid)

3D SDF for HMDB0112091 (5-Heptyl-3,4-dimethyl-2-furanheptanoic acid)

3D-SDF for HMDB0112091 (5-Heptyl-3,4-dimethyl-2-furanheptanoic acid)

PDB for HMDB0112091 (5-Heptyl-3,4-dimethyl-2-furanheptanoic acid)

3D PDB for HMDB0112091 (5-Heptyl-3,4-dimethyl-2-furanheptanoic acid)

SMILES for HMDB0112091 (5-Heptyl-3,4-dimethyl-2-furanheptanoic acid)

INCHI for HMDB0112091 (5-Heptyl-3,4-dimethyl-2-furanheptanoic acid)

Structure for HMDB0112091 (5-Heptyl-3,4-dimethyl-2-furanheptanoic acid)

3D Structure for HMDB0112091 (5-Heptyl-3,4-dimethyl-2-furanheptanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra