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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:09 UTC

Update Date

2022-03-07 02:52:50 UTC

HMDB ID

HMDB0031127

Secondary Accession Numbers

HMDB31127

Metabolite Identification

Common Name

5-Hexyltetrahydro-2-furanoctanoic acid

Description

5-Hexyltetrahydro-2-furanoctanoic acid belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Based on a literature review a small amount of articles have been published on 5-Hexyltetrahydro-2-furanoctanoic acid.

Structure

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

HMDB0031127
     RDKit          3D
5-Hexyltetrahydro-2-furanoctanoic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
   -5.9943   -2.0279    2.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015   -1.1710    1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1419   -0.6583    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067    0.2007   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896    0.7061   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    1.5442   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111    1.9958   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344    2.8416   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801    2.3370   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    0.8868   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859    0.2447   -2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    0.3110   -1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -0.3998   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -0.3189   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -0.9480   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651   -0.9873   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251   -1.6517    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6707   -0.9918    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017    0.1686    1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577   -1.7188    2.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    0.9049   -1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6861   -1.9347    3.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983   -3.0983    2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784   -1.7730    3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9330   -0.2793    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0272   -1.7627    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830   -1.4872    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153   -0.0028    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1690   -0.3826   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1130    1.0776    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -0.1890   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008    1.2746   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831    2.3818    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392    0.8836    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    2.6411   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    3.9219   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    2.5298    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    2.8819   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    2.5405   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460    0.3683    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -0.8325   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366    0.6735   -2.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    1.3097   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -0.3056   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -1.4624   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    0.0480    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -0.8355    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967    0.7417    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574   -2.0239   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -0.4246   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5327   -1.4440   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803    0.0668   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364   -1.7561   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4740   -2.7169    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8909   -1.8972    2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 10 21  1  0
 21  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 20 55  1  0
M  END


  Mrv0541 05061305442D          

 21 21  0  0  0  0            999 V2000
   -4.1438   -2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  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
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031127

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC1CCC(CCCCCCCC(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)

> <INCHI_KEY>
AQIVDANQKWQSRX-UHFFFAOYSA-N

> <FORMULA>
C18H34O3

> <MOLECULAR_WEIGHT>
298.4608

> <EXACT_MASS>
298.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.816935347866796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(5-hexyloxolan-2-yl)octanoic acid

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
5.533986625999999

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.61532535218523

> <JCHEM_PKA_STRONGEST_BASIC>
-4.166290146715733

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
86.11449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(5-hexyloxolan-2-yl)octanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031127
     RDKit          3D
5-Hexyltetrahydro-2-furanoctanoic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
   -5.9943   -2.0279    2.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015   -1.1710    1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1419   -0.6583    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067    0.2007   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896    0.7061   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    1.5442   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111    1.9958   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344    2.8416   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801    2.3370   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    0.8868   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859    0.2447   -2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    0.3110   -1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -0.3998   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -0.3189   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -0.9480   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651   -0.9873   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251   -1.6517    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6707   -0.9918    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017    0.1686    1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577   -1.7188    2.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    0.9049   -1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6861   -1.9347    3.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983   -3.0983    2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784   -1.7730    3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9330   -0.2793    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0272   -1.7627    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830   -1.4872    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153   -0.0028    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1690   -0.3826   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1130    1.0776    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -0.1890   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008    1.2746   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831    2.3818    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392    0.8836    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    2.6411   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    3.9219   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    2.5298    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    2.8819   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    2.5405   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460    0.3683    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -0.8325   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366    0.6735   -2.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    1.3097   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -0.3056   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -1.4624   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    0.0480    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -0.8355    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967    0.7417    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574   -2.0239   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -0.4246   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5327   -1.4440   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803    0.0668   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364   -1.7561   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4740   -2.7169    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8909   -1.8972    2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 10 21  1  0
 21  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 20 55  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -7.735  -4.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.830  -3.091   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.298  -3.252   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.393  -2.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.013   0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.681   0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.862  -2.167   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.014  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.956  -0.921   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.348   0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.345  -2.415   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.852  -2.095   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.425  -1.082   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.682  -0.564   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.015   0.206   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.682  -2.104   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.606   0.063   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    5   10                                                       
CONECT    8    4   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   16                                                       
CONECT   12    9   17                                                       
CONECT   13   10   18                                                       
CONECT   14   15   16                                                       
CONECT   15   14   17                                                       
CONECT   16   11   14   21                                                  
CONECT   17   12   15   21                                                  
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0031127
HETATM    1  C1  UNL     1      -5.994  -2.028   2.798  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.402  -1.171   1.632  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.142  -0.658   0.924  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.507   0.201  -0.247  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.290   0.706  -0.950  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.393   1.544  -0.069  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.211   1.996  -0.893  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.234   2.842  -0.138  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.080   2.337  -0.752  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.249   0.887  -0.942  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.586   0.245  -2.029  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.078   0.311  -1.738  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.400  -0.400  -0.457  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.909  -0.319  -0.128  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.689  -0.948  -1.208  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.165  -0.987  -1.145  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.825  -1.652   0.003  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.671  -0.992   1.295  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.302   0.169   1.417  1.00  0.00           O  
HETATM   20  O2  UNL     1       6.958  -1.719   2.446  1.00  0.00           O  
HETATM   21  O3  UNL     1      -1.550   0.905  -1.387  1.00  0.00           O  
HETATM   22  H1  UNL     1      -6.686  -1.935   3.662  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.998  -3.098   2.459  1.00  0.00           H  
HETATM   24  H3  UNL     1      -4.978  -1.773   3.094  1.00  0.00           H  
HETATM   25  H4  UNL     1      -6.933  -0.279   2.035  1.00  0.00           H  
HETATM   26  H5  UNL     1      -7.027  -1.763   0.940  1.00  0.00           H  
HETATM   27  H6  UNL     1      -4.483  -1.487   0.619  1.00  0.00           H  
HETATM   28  H7  UNL     1      -4.615  -0.003   1.677  1.00  0.00           H  
HETATM   29  H8  UNL     1      -6.169  -0.383  -0.918  1.00  0.00           H  
HETATM   30  H9  UNL     1      -6.113   1.078   0.104  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.733  -0.189  -1.335  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.601   1.275  -1.849  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.983   2.382   0.321  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.039   0.884   0.760  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.613   2.641  -1.729  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.361   3.922  -0.271  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.253   2.530   0.946  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.169   2.882  -1.718  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.931   2.541  -0.104  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.146   0.368   0.028  1.00  0.00           H  
HETATM   41  H20 UNL     1       0.318  -0.833  -2.046  1.00  0.00           H  
HETATM   42  H21 UNL     1       0.337   0.673  -2.998  1.00  0.00           H  
HETATM   43  H22 UNL     1       2.500   1.310  -1.824  1.00  0.00           H  
HETATM   44  H23 UNL     1       2.530  -0.306  -2.576  1.00  0.00           H  
HETATM   45  H24 UNL     1       2.112  -1.462  -0.539  1.00  0.00           H  
HETATM   46  H25 UNL     1       1.827   0.048   0.382  1.00  0.00           H  
HETATM   47  H26 UNL     1       4.012  -0.835   0.861  1.00  0.00           H  
HETATM   48  H27 UNL     1       4.097   0.742   0.011  1.00  0.00           H  
HETATM   49  H28 UNL     1       4.357  -2.024  -1.395  1.00  0.00           H  
HETATM   50  H29 UNL     1       4.438  -0.425  -2.194  1.00  0.00           H  
HETATM   51  H30 UNL     1       6.533  -1.444  -2.110  1.00  0.00           H  
HETATM   52  H31 UNL     1       6.580   0.067  -1.209  1.00  0.00           H  
HETATM   53  H32 UNL     1       7.936  -1.756  -0.163  1.00  0.00           H  
HETATM   54  H33 UNL     1       6.474  -2.717   0.138  1.00  0.00           H  
HETATM   55  H34 UNL     1       7.891  -1.897   2.783  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   21   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   21   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   53   54
CONECT   18   19   19   20
CONECT   20   55
END

HMDB0031127
     RDKit          3D
5-Hexyltetrahydro-2-furanoctanoic acid
 55 55  0  0  0  0  0  0  0  0999 V2000
   -5.9943   -2.0279    2.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015   -1.1710    1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1419   -0.6583    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067    0.2007   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896    0.7061   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    1.5442   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111    1.9958   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344    2.8416   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801    2.3370   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    0.8868   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859    0.2447   -2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    0.3110   -1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -0.3998   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -0.3189   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -0.9480   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651   -0.9873   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251   -1.6517    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6707   -0.9918    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017    0.1686    1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577   -1.7188    2.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    0.9049   -1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6861   -1.9347    3.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983   -3.0983    2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784   -1.7730    3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9330   -0.2793    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0272   -1.7627    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830   -1.4872    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153   -0.0028    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1690   -0.3826   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1130    1.0776    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -0.1890   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008    1.2746   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831    2.3818    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392    0.8836    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    2.6411   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    3.9219   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    2.5298    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    2.8819   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    2.5405   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460    0.3683    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -0.8325   -2.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366    0.6735   -2.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    1.3097   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296   -0.3056   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -1.4624   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    0.0480    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -0.8355    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967    0.7417    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574   -2.0239   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -0.4246   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5327   -1.4440   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803    0.0668   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364   -1.7561   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4740   -2.7169    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8909   -1.8972    2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 10 21  1  0
 21  7  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 20 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hexyltetrahydro-2-furanoctanoate	Generator
9,12-Epoxyoctadecanoic acid	HMDB
8-(5-Hexyloxolan-2-yl)octanoate	Generator

Chemical Formula

C₁₈H₃₄O₃

Average Molecular Weight

298.4608

Monoisotopic Molecular Weight

298.250794954

IUPAC Name

8-(5-hexyloxolan-2-yl)octanoic acid

Traditional Name

8-(5-hexyloxolan-2-yl)octanoic acid

CAS Registry Number

61781-98-4

SMILES

CCCCCCC1CCC(CCCCCCCC(O)=O)O1

InChI Identifier

InChI=1S/C18H34O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)

InChI Key

AQIVDANQKWQSRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Medium-chain fatty acid
Heterocyclic fatty acid
Fatty acid
Tetrahydrofuran
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0031127)
Cell membrane (HMDB: HMDB0031127)

Biofluid or Excreta

Urine (HMDB: HMDB0031127)

Cellular substructure

Extracellular (HMDB: HMDB0031127)
Membrane (HMDB: HMDB0031127)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031127)

Source

Endogenous

Endogenous (HMDB: HMDB0031127)

Plant

Fabaceae (HMDB: HMDB0031127)

Animal

Animal (HMDB: HMDB0031127)

Exogenous

Food

Food (HMDB: HMDB0031127)

Pulse

Pulses (FooDB: FOOD00867)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031127)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031127)

Cellular process

Cell signaling (HMDB: HMDB0031127)

Multicellular process

Inflammatory response (HMDB: HMDB0031127)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031127)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031127)

Nutrient

Nutrient (HMDB: HMDB0031127)

Modulator

Immunomodulator (HMDB: HMDB0031127)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031127)

Emulsifier (HMDB: HMDB0031127)

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	0.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0004 g/L	ALOGPS
logP	6.04	ALOGPS
logP	5.53	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	86.11 m³·mol⁻¹	ChemAxon
Polarizability	37.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	175.497	31661259
DarkChem	[M-H]-	172.55	31661259
DeepCCS	[M+H]+	182.366	30932474
DeepCCS	[M-H]-	178.522	30932474
DeepCCS	[M-2H]-	214.898	30932474
DeepCCS	[M+Na]+	191.181	30932474
AllCCS	[M+H]+	185.2	32859911
AllCCS	[M+H-H2O]+	182.2	32859911
AllCCS	[M+NH4]+	188.0	32859911
AllCCS	[M+Na]+	188.8	32859911
AllCCS	[M-H]-	182.1	32859911
AllCCS	[M+Na-2H]-	183.1	32859911
AllCCS	[M+HCOO]-	184.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hexyltetrahydro-2-furanoctanoic acid	CCCCCCC1CCC(CCCCCCCC(O)=O)O1	3410.9	Standard polar	33892256
5-Hexyltetrahydro-2-furanoctanoic acid	CCCCCCC1CCC(CCCCCCCC(O)=O)O1	2253.1	Standard non polar	33892256
5-Hexyltetrahydro-2-furanoctanoic acid	CCCCCCC1CCC(CCCCCCCC(O)=O)O1	2299.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hexyltetrahydro-2-furanoctanoic acid,1TMS,isomer #1	CCCCCCC1CCC(CCCCCCCC(=O)O[Si](C)(C)C)O1	2343.2	Semi standard non polar	33892256
5-Hexyltetrahydro-2-furanoctanoic acid,1TBDMS,isomer #1	CCCCCCC1CCC(CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O1	2588.9	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-Hexyltetrahydro-2-furanoctanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0m06-5940000000-9913a4c417280e796d4a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hexyltetrahydro-2-furanoctanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-05br-9741000000-7681aa3819e856595b42	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hexyltetrahydro-2-furanoctanoic 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-Hexyltetrahydro-2-furanoctanoic acid 10V, Positive-QTOF	splash10-000t-0290000000-152a5152360939119ebd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyltetrahydro-2-furanoctanoic acid 20V, Positive-QTOF	splash10-0ff1-5690000000-02a2d48b7419ce57be70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyltetrahydro-2-furanoctanoic acid 40V, Positive-QTOF	splash10-052f-9610000000-c32819ba68307d7070e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyltetrahydro-2-furanoctanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-a2f3de6b51913930da68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyltetrahydro-2-furanoctanoic acid 20V, Negative-QTOF	splash10-0f6t-1290000000-b58703ebd58405c40ff1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyltetrahydro-2-furanoctanoic acid 40V, Negative-QTOF	splash10-0a4i-8910000000-c6e1086bf741624516d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyltetrahydro-2-furanoctanoic acid 10V, Positive-QTOF	splash10-001j-0090000000-315e4fe68c8c02324556	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyltetrahydro-2-furanoctanoic acid 20V, Positive-QTOF	splash10-01q9-5490000000-dce6dcc0b6a6e9c3fe1e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyltetrahydro-2-furanoctanoic acid 40V, Positive-QTOF	splash10-0596-9300000000-e6881f57ff52230ac622	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyltetrahydro-2-furanoctanoic acid 10V, Negative-QTOF	splash10-0002-0090000000-2c9311f27cb6c8c1a79c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyltetrahydro-2-furanoctanoic acid 20V, Negative-QTOF	splash10-002b-0090000000-02e7fa70bdcd0cf4d264	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyltetrahydro-2-furanoctanoic acid 40V, Negative-QTOF	splash10-004m-7790000000-e7416d52a7b877cfc571	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB003138

KNApSAcK ID

Not Available

Chemspider ID

18851680

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53656633

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824921

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 5-Hexyltetrahydro-2-furanoctanoic acid (HMDB0031127)

MOL for HMDB0031127 (5-Hexyltetrahydro-2-furanoctanoic acid)

3D MOL for HMDB0031127 (5-Hexyltetrahydro-2-furanoctanoic acid)

3D SDF for HMDB0031127 (5-Hexyltetrahydro-2-furanoctanoic acid)

3D-SDF for HMDB0031127 (5-Hexyltetrahydro-2-furanoctanoic acid)

PDB for HMDB0031127 (5-Hexyltetrahydro-2-furanoctanoic acid)

3D PDB for HMDB0031127 (5-Hexyltetrahydro-2-furanoctanoic acid)

SMILES for HMDB0031127 (5-Hexyltetrahydro-2-furanoctanoic acid)

INCHI for HMDB0031127 (5-Hexyltetrahydro-2-furanoctanoic acid)

Structure for HMDB0031127 (5-Hexyltetrahydro-2-furanoctanoic acid)

3D Structure for HMDB0031127 (5-Hexyltetrahydro-2-furanoctanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra