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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:26:11 UTC

Update Date

2022-03-07 02:55:38 UTC

HMDB ID

HMDB0038153

Secondary Accession Numbers

HMDB38153

Metabolite Identification

Common Name

1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone

Description

1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone.

Structure

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

HMDB0038153
     RDKit          3D
1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone
 43 43  0  0  0  0  0  0  0  0999 V2000
    0.0997    0.1914    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    0.5822   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.1246   -1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    0.6094   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    0.4761    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    0.6495    1.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067    0.0936    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311   -0.1482   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093   -0.4743    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6834   -0.4255    1.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214   -0.0847    2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.2758   -1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809    0.8573   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586    2.2797   -1.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700    0.6553   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486    1.2434    1.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311   -0.7150    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7542   -0.7189    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -1.3498   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -0.6771    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.9781    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -0.3596    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320    1.7379   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -1.0311   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    0.2904   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    1.7381   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    0.1385   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.1111   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8264   -0.7180    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    0.0243    3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504    0.4834   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -0.8579   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    0.6279   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    2.7452   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863    1.2559   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    0.6200    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -1.3979    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8589    0.2750    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590   -0.8950    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169   -1.5533    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -2.2390   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222   -1.7470   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4874   -0.6444   -1.9655 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 11  7  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
M  END


  Mrv0541 05061310152D          

 19 19  0  0  0  0            999 V2000
    4.4201    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    3.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    3.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  7  1  0  0  0  0
 19  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038153

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(O)C(O)CC(C)CCC(=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O4/c1-10(2)15(18)14(17)8-11(3)4-5-13(16)12-6-7-19-9-12/h6-7,9-11,14-15,17-18H,4-5,8H2,1-3H3

> <INCHI_KEY>
PRLJTIPWGNRUNG-UHFFFAOYSA-N

> <FORMULA>
C15H24O4

> <MOLECULAR_WEIGHT>
268.3487

> <EXACT_MASS>
268.167459256

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.122639246738487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(furan-3-yl)-6,7-dihydroxy-4,8-dimethylnonan-1-one

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.2294564806666664

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.1845943836997

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.772528994688376

> <JCHEM_PKA_STRONGEST_BASIC>
-3.151243692201498

> <JCHEM_POLAR_SURFACE_AREA>
70.67

> <JCHEM_REFRACTIVITY>
73.2583

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-3-yl)-6,7-dihydroxy-4,8-dimethylnonan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038153
     RDKit          3D
1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone
 43 43  0  0  0  0  0  0  0  0999 V2000
    0.0997    0.1914    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    0.5822   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.1246   -1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    0.6094   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    0.4761    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    0.6495    1.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067    0.0936    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311   -0.1482   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093   -0.4743    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6834   -0.4255    1.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214   -0.0847    2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.2758   -1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809    0.8573   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586    2.2797   -1.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700    0.6553   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486    1.2434    1.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311   -0.7150    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7542   -0.7189    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -1.3498   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -0.6771    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.9781    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -0.3596    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320    1.7379   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -1.0311   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    0.2904   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    1.7381   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    0.1385   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.1111   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8264   -0.7180    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    0.0243    3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504    0.4834   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -0.8579   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    0.6279   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    2.7452   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863    1.2559   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    0.6200    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -1.3979    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8589    0.2750    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590   -0.8950    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169   -1.5533    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -2.2390   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222   -1.7470   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4874   -0.6444   -1.9655 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 11  7  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  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       8.251   4.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.917   2.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.582   2.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.249   4.747   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.085   3.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.159   4.603   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.190   3.459   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.916   4.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.913   2.445   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.917   3.977   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.582   3.977   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.752   3.977   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.419   4.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.250   3.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.584   4.747   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.419   6.287   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.250   2.437   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.584   6.287   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.420   2.125   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    5   11                                                       
CONECT    5    4   13                                                       
CONECT    6    7   12                                                       
CONECT    7    6   19                                                       
CONECT    8   11   14                                                       
CONECT    9   12   19                                                       
CONECT   10    1    2   15                                                  
CONECT   11    3    4    8                                                  
CONECT   12    6    9   13                                                  
CONECT   13    5   12   16                                                  
CONECT   14    8   15   17                                                  
CONECT   15   10   14   18                                                  
CONECT   16   13                                                            
CONECT   17   14                                                            
CONECT   18   15                                                            
CONECT   19    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0038153
HETATM    1  C1  UNL     1       0.100   0.191   0.944  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.286   0.582  -0.479  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.566   0.125  -1.063  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.870   0.609  -0.607  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.386   0.476   0.739  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.759   0.649   1.807  1.00  0.00           O  
HETATM    7  C6  UNL     1       4.807   0.094   0.932  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.731  -0.148  -0.024  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.909  -0.474   0.631  1.00  0.00           C  
HETATM   10  O2  UNL     1       6.683  -0.426   1.920  1.00  0.00           O  
HETATM   11  C9  UNL     1       5.421  -0.085   2.130  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.891   0.276  -1.322  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.181   0.857  -1.157  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.059   2.280  -1.327  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.170   0.655  -0.124  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.949   1.243   1.124  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.731  -0.715   0.087  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.754  -0.719   1.202  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.317  -1.350  -1.132  1.00  0.00           C  
HETATM   20  H1  UNL     1       0.790  -0.677   1.185  1.00  0.00           H  
HETATM   21  H2  UNL     1       0.179   0.978   1.672  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.902  -0.360   1.070  1.00  0.00           H  
HETATM   23  H4  UNL     1       0.432   1.738  -0.442  1.00  0.00           H  
HETATM   24  H5  UNL     1       1.637  -1.031  -1.011  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.451   0.290  -2.195  1.00  0.00           H  
HETATM   26  H7  UNL     1       2.965   1.738  -0.910  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.637   0.138  -1.314  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.636  -0.111  -1.096  1.00  0.00           H  
HETATM   29  H10 UNL     1       7.826  -0.718   0.154  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.985   0.024   3.120  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.550   0.483  -2.393  1.00  0.00           H  
HETATM   32  H13 UNL     1      -0.976  -0.858  -1.367  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.755   0.628  -2.148  1.00  0.00           H  
HETATM   34  H15 UNL     1      -2.145   2.745  -0.487  1.00  0.00           H  
HETATM   35  H16 UNL     1      -4.086   1.256  -0.481  1.00  0.00           H  
HETATM   36  H17 UNL     1      -2.893   0.620   1.870  1.00  0.00           H  
HETATM   37  H18 UNL     1      -2.920  -1.398   0.453  1.00  0.00           H  
HETATM   38  H19 UNL     1      -4.859   0.275   1.693  1.00  0.00           H  
HETATM   39  H20 UNL     1      -5.759  -0.895   0.714  1.00  0.00           H  
HETATM   40  H21 UNL     1      -4.617  -1.553   1.919  1.00  0.00           H  
HETATM   41  H22 UNL     1      -3.729  -2.239  -1.442  1.00  0.00           H  
HETATM   42  H23 UNL     1      -5.322  -1.747  -0.879  1.00  0.00           H  
HETATM   43  H24 UNL     1      -4.487  -0.644  -1.966  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   12   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6    6    7
CONECT    7    8   11   11
CONECT    8    9    9   28
CONECT    9   10   29
CONECT   10   11
CONECT   11   30
CONECT   12   13   31   32
CONECT   13   14   15   33
CONECT   14   34
CONECT   15   16   17   35
CONECT   16   36
CONECT   17   18   19   37
CONECT   18   38   39   40
CONECT   19   41   42   43
END

HMDB0038153
     RDKit          3D
1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone
 43 43  0  0  0  0  0  0  0  0999 V2000
    0.0997    0.1914    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    0.5822   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.1246   -1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    0.6094   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    0.4761    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    0.6495    1.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067    0.0936    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311   -0.1482   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093   -0.4743    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6834   -0.4255    1.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214   -0.0847    2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.2758   -1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809    0.8573   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586    2.2797   -1.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700    0.6553   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486    1.2434    1.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311   -0.7150    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7542   -0.7189    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171   -1.3498   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -0.6771    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.9781    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -0.3596    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320    1.7379   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -1.0311   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    0.2904   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    1.7381   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    0.1385   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.1111   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8264   -0.7180    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    0.0243    3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504    0.4834   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -0.8579   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    0.6279   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    2.7452   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863    1.2559   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    0.6200    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -1.3979    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8589    0.2750    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590   -0.8950    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169   -1.5533    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -2.2390   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222   -1.7470   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4874   -0.6444   -1.9655 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 11  7  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,7-Dihydroxy-4,8-dimethyl-1-(3-furyl)-1-nonanone	HMDB
dihydro-7-Hydroxymyoporone	HMDB

Chemical Formula

C₁₅H₂₄O₄

Average Molecular Weight

268.3487

Monoisotopic Molecular Weight

268.167459256

IUPAC Name

1-(furan-3-yl)-6,7-dihydroxy-4,8-dimethylnonan-1-one

Traditional Name

1-(furan-3-yl)-6,7-dihydroxy-4,8-dimethylnonan-1-one

CAS Registry Number

66472-04-6

SMILES

CC(C)C(O)C(O)CC(C)CCC(=O)C1=COC=C1

InChI Identifier

InChI=1S/C15H24O4/c1-10(2)15(18)14(17)8-11(3)4-5-13(16)12-6-7-19-9-12/h6-7,9-11,14-15,17-18H,4-5,8H2,1-3H3

InChI Key

PRLJTIPWGNRUNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Aryl ketone
Aryl alkyl ketone
Furan
Heteroaromatic compound
Secondary alcohol
Ketone
1,2-diol
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038153)

Biofluid or Excreta

Urine (HMDB: HMDB0038153)

Cellular substructure

Extracellular (HMDB: HMDB0038153)
Cytoplasm (HMDB: HMDB0038153)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038153)

Source

Endogenous

Endogenous (HMDB: HMDB0038153)

Plant

Plant (HMDB: HMDB0038153)

Animal

Animal (HMDB: HMDB0038153)

Exogenous

Food

Food (HMDB: HMDB0038153)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038153)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038153)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038153)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038153)

Nutrient

Nutrient (HMDB: HMDB0038153)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038153)

Emulsifier (HMDB: HMDB0038153)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	70 - 71 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	102.7 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	0.2 g/L	ALOGPS
logP	2.04	ALOGPS
logP	2.23	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.77	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	73.26 m³·mol⁻¹	ChemAxon
Polarizability	30.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	165.04	31661259
DarkChem	[M-H]-	162.555	31661259
DeepCCS	[M+H]+	171.29	30932474
DeepCCS	[M-H]-	168.933	30932474
DeepCCS	[M-2H]-	201.819	30932474
DeepCCS	[M+Na]+	177.384	30932474
AllCCS	[M+H]+	166.8	32859911
AllCCS	[M+H-H2O]+	163.4	32859911
AllCCS	[M+NH4]+	170.0	32859911
AllCCS	[M+Na]+	170.9	32859911
AllCCS	[M-H]-	169.2	32859911
AllCCS	[M+Na-2H]-	169.9	32859911
AllCCS	[M+HCOO]-	170.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone	CC(C)C(O)C(O)CC(C)CCC(=O)C1=COC=C1	2854.3	Standard polar	33892256
1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone	CC(C)C(O)C(O)CC(C)CCC(=O)C1=COC=C1	1978.2	Standard non polar	33892256
1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone	CC(C)C(O)C(O)CC(C)CCC(=O)C1=COC=C1	2091.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone,1TMS,isomer #1	CC(CCC(=O)C1=COC=C1)CC(O)C(O[Si](C)(C)C)C(C)C	2135.2	Semi standard non polar	33892256
1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone,1TMS,isomer #2	CC(CCC(=O)C1=COC=C1)CC(O[Si](C)(C)C)C(O)C(C)C	2113.0	Semi standard non polar	33892256
1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone,2TMS,isomer #1	CC(CCC(=O)C1=COC=C1)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C	2160.1	Semi standard non polar	33892256
1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone,1TBDMS,isomer #1	CC(CCC(=O)C1=COC=C1)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)C	2345.4	Semi standard non polar	33892256
1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone,1TBDMS,isomer #2	CC(CCC(=O)C1=COC=C1)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)C	2321.9	Semi standard non polar	33892256
1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone,2TBDMS,isomer #1	CC(CCC(=O)C1=COC=C1)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C	2556.3	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 - 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6t-9420000000-25c29f80d93e61e5656d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone GC-MS (2 TMS) - 70eV, Positive	splash10-0002-9123000000-a50d828d427bc143c3db	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone 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 - 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone 10V, Positive-QTOF	splash10-014i-1290000000-6a55df044c5b0008b125	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone 20V, Positive-QTOF	splash10-00r7-9320000000-f43ff997c1f307321c96	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone 40V, Positive-QTOF	splash10-00r6-9200000000-b7dd59bdbb6954f2393e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone 10V, Negative-QTOF	splash10-014i-1190000000-bc2d35a6277a868c1372	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone 20V, Negative-QTOF	splash10-014i-6980000000-3afd475cdf24a24907ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone 40V, Negative-QTOF	splash10-0g4i-9300000000-bc1e8a44bedad228dd66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone 10V, Positive-QTOF	splash10-0uyi-2690000000-9829afbcb1731afc3e50	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone 20V, Positive-QTOF	splash10-000t-9230000000-190a6626d58471d03f1e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone 40V, Positive-QTOF	splash10-0005-9110000000-30424111f2bf4a68fabf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone 10V, Negative-QTOF	splash10-014i-0190000000-76169fbecacb35cdd0f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone 20V, Negative-QTOF	splash10-014i-9830000000-2718290c7a5210df5f85	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone 40V, Negative-QTOF	splash10-014j-9300000000-553e01c8f11eff36a1c4	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB017381

KNApSAcK ID

C00011470

Chemspider ID

43610

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

47945

PDB ID

Not Available

ChEBI ID

143032

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1452861

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 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone (HMDB0038153)

MOL for HMDB0038153 (1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone)

3D MOL for HMDB0038153 (1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone)

3D SDF for HMDB0038153 (1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone)

3D-SDF for HMDB0038153 (1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone)

PDB for HMDB0038153 (1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone)

3D PDB for HMDB0038153 (1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone)

SMILES for HMDB0038153 (1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone)

INCHI for HMDB0038153 (1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone)

Structure for HMDB0038153 (1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone)

3D Structure for HMDB0038153 (1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra