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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:09:36 UTC

Update Date

2022-03-07 02:54:24 UTC

HMDB ID

HMDB0035210

Secondary Accession Numbers

HMDB35210

Metabolite Identification

Common Name

10-Hydroxymyoporone

Description

10-Hydroxymyoporone 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 10-Hydroxymyoporone.

Structure

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

HMDB0035210
     RDKit          3D
10-Hydroxymyoporone
 41 41  0  0  0  0  0  0  0  0999 V2000
    0.0679   -1.6769    1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.7314    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454    0.2413    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    1.1783    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128    0.3843   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -0.1224   -1.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    0.2285   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577    0.7405    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    0.3383   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288   -0.3800   -1.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -0.4752   -1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552    0.0431    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -0.9359   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -2.1478   -0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -0.5827   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.7597   -1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    0.1217   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    1.4380    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783    0.3423   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091   -1.5238    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -2.7045    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -1.5197    2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -1.3261    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   -0.3284    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    0.8605    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    1.8506    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865    1.8712   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    1.3526    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    0.6195    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.0236   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    0.6937   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    0.6124    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    0.0505   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323   -1.8631   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -0.5198    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587    1.9346   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    1.4020    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352    2.1719    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854   -0.2625   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870    1.3997   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822    0.0082   -1.9274 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  2  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
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
M  END


  Mrv0541 05061308182D          

 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  2  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>
HMDB0035210

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-10(2)15(18)14(17)8-11(3)4-5-13(16)12-6-7-19-9-12/h6-7,9-11,15,18H,4-5,8H2,1-3H3

> <INCHI_KEY>
HCPDJZNVPUCXHZ-UHFFFAOYSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.3328

> <EXACT_MASS>
266.151809192

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.3102833631109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(furan-3-yl)-7-hydroxy-4,8-dimethylnonane-1,6-dione

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.6407949686666665

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.027647945625777

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.183227984190797

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5931822561001274

> <JCHEM_POLAR_SURFACE_AREA>
67.51

> <JCHEM_REFRACTIVITY>
72.36089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(furan-3-yl)-7-hydroxy-4,8-dimethylnonane-1,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035210
     RDKit          3D
10-Hydroxymyoporone
 41 41  0  0  0  0  0  0  0  0999 V2000
    0.0679   -1.6769    1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.7314    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454    0.2413    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    1.1783    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128    0.3843   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -0.1224   -1.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    0.2285   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577    0.7405    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    0.3383   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288   -0.3800   -1.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -0.4752   -1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552    0.0431    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -0.9359   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -2.1478   -0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -0.5827   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.7597   -1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    0.1217   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    1.4380    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783    0.3423   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091   -1.5238    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -2.7045    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -1.5197    2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -1.3261    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   -0.3284    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    0.8605    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    1.8506    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865    1.8712   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    1.3526    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    0.6195    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.0236   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    0.6937   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    0.6124    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    0.0505   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323   -1.8631   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -0.5198    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587    1.9346   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    1.4020    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352    2.1719    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854   -0.2625   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870    1.3997   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822    0.0082   -1.9274 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  2  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
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  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    HMDB0035210
HETATM    1  C1  UNL     1       0.068  -1.677   1.933  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.537  -0.731   0.843  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.545   0.241   1.340  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.053   1.178   0.270  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.713   0.384  -0.800  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.997  -0.122  -1.687  1.00  0.00           O  
HETATM    7  C6  UNL     1       4.161   0.228  -0.772  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.058   0.740   0.142  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.350   0.338  -0.217  1.00  0.00           C  
HETATM   10  O2  UNL     1       6.229  -0.380  -1.296  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.961  -0.475  -1.664  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.655   0.043   0.287  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.612  -0.936  -0.265  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.346  -2.148  -0.164  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.862  -0.583  -0.931  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.494  -1.760  -1.397  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.891   0.122  -0.100  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.467   1.438   0.461  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.178   0.342  -0.889  1.00  0.00           C  
HETATM   20  H1  UNL     1      -1.009  -1.524   2.167  1.00  0.00           H  
HETATM   21  H2  UNL     1       0.218  -2.705   1.576  1.00  0.00           H  
HETATM   22  H3  UNL     1       0.726  -1.520   2.809  1.00  0.00           H  
HETATM   23  H4  UNL     1       0.958  -1.326   0.026  1.00  0.00           H  
HETATM   24  H5  UNL     1       2.388  -0.328   1.813  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.128   0.860   2.192  1.00  0.00           H  
HETATM   26  H7  UNL     1       2.842   1.851   0.736  1.00  0.00           H  
HETATM   27  H8  UNL     1       1.287   1.871  -0.083  1.00  0.00           H  
HETATM   28  H9  UNL     1       4.796   1.353   0.997  1.00  0.00           H  
HETATM   29  H10 UNL     1       7.234   0.619   0.356  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.632  -1.024  -2.531  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.289   0.694  -0.503  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.119   0.612   1.123  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.705   0.050  -1.835  1.00  0.00           H  
HETATM   34  H15 UNL     1      -3.332  -1.863  -2.350  1.00  0.00           H  
HETATM   35  H16 UNL     1      -4.191  -0.520   0.790  1.00  0.00           H  
HETATM   36  H17 UNL     1      -2.659   1.935  -0.086  1.00  0.00           H  
HETATM   37  H18 UNL     1      -3.281   1.402   1.572  1.00  0.00           H  
HETATM   38  H19 UNL     1      -4.335   2.172   0.393  1.00  0.00           H  
HETATM   39  H20 UNL     1      -5.985  -0.263  -0.465  1.00  0.00           H  
HETATM   40  H21 UNL     1      -5.487   1.400  -0.866  1.00  0.00           H  
HETATM   41  H22 UNL     1      -4.982   0.008  -1.927  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   14   15
CONECT   15   16   17   33
CONECT   16   34
CONECT   17   18   19   35
CONECT   18   36   37   38
CONECT   19   39   40   41
END

HMDB0035210
     RDKit          3D
10-Hydroxymyoporone
 41 41  0  0  0  0  0  0  0  0999 V2000
    0.0679   -1.6769    1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.7314    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454    0.2413    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    1.1783    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128    0.3843   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -0.1224   -1.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    0.2285   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577    0.7405    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    0.3383   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288   -0.3800   -1.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -0.4752   -1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552    0.0431    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -0.9359   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -2.1478   -0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -0.5827   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.7597   -1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    0.1217   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    1.4380    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783    0.3423   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091   -1.5238    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -2.7045    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -1.5197    2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -1.3261    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   -0.3284    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    0.8605    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    1.8506    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865    1.8712   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    1.3526    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    0.6195    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.0236   -2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    0.6937   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    0.6124    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    0.0505   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323   -1.8631   -2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -0.5198    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587    1.9346   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    1.4020    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352    2.1719    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854   -0.2625   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870    1.3997   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822    0.0082   -1.9274 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  2  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
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Furan-3-yl-7-hydroxy-4,8-dimethylnonane-1,6-dione	HMDB
4,8-Dimethyl-1-(3-furyl)-7-hydroxy-1,6-nonanedione	HMDB
7-HYDROXY-myoporone	HMDB
7-Hydroxymyoporone	HMDB
MYOPORONE, 7-hydroxy	HMDB

Chemical Formula

C₁₅H₂₂O₄

Average Molecular Weight

266.3328

Monoisotopic Molecular Weight

266.151809192

IUPAC Name

1-(furan-3-yl)-7-hydroxy-4,8-dimethylnonane-1,6-dione

Traditional Name

1-(furan-3-yl)-7-hydroxy-4,8-dimethylnonane-1,6-dione

CAS Registry Number

52259-61-7

SMILES

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

InChI Identifier

InChI=1S/C15H22O4/c1-10(2)15(18)14(17)8-11(3)4-5-13(16)12-6-7-19-9-12/h6-7,9-11,15,18H,4-5,8H2,1-3H3

InChI Key

HCPDJZNVPUCXHZ-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 alkyl ketone
Aryl ketone
Acyloin
Alpha-hydroxy ketone
Heteroaromatic compound
Furan
Ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035210)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035210)

Source

Endogenous

Endogenous (HMDB: HMDB0035210)

Plant

Plant (HMDB: HMDB0035210)

Animal

Animal (HMDB: HMDB0035210)

Exogenous

Food

Food (HMDB: HMDB0035210)

Vegetable

Tuber

Sweet potato (FooDB: FOOD00092)

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0035210)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035210)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035210)

Lipid metabolism pathway (HMDB: HMDB0035210)

Biochemical process

Lipid transport (HMDB: HMDB0035210)

Role

Biological role

Energy source (HMDB: HMDB0035210)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035210)

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
Water Solubility	0.14 g/L	ALOGPS
logP	2.43	ALOGPS
logP	2.64	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.18	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	72.36 m³·mol⁻¹	ChemAxon
Polarizability	29.31 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]+	163.986	31661259
DarkChem	[M-H]-	162.332	31661259
DeepCCS	[M+H]+	172.257	30932474
DeepCCS	[M-H]-	169.899	30932474
DeepCCS	[M-2H]-	202.785	30932474
DeepCCS	[M+Na]+	178.35	30932474
AllCCS	[M+H]+	164.9	32859911
AllCCS	[M+H-H2O]+	161.5	32859911
AllCCS	[M+NH4]+	168.1	32859911
AllCCS	[M+Na]+	169.1	32859911
AllCCS	[M-H]-	168.3	32859911
AllCCS	[M+Na-2H]-	168.9	32859911
AllCCS	[M+HCOO]-	169.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.16 minutes	32390414
Predicted by Siyang on May 30, 2022	14.1886 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.39 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	24.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2149.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	368.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	175.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	137.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	585.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	743.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	71.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1126.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	463.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1419.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	364.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	430.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	266.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	370.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10-Hydroxymyoporone	CC(C)C(O)C(=O)CC(C)CCC(=O)C1=COC=C1	2782.4	Standard polar	33892256
10-Hydroxymyoporone	CC(C)C(O)C(=O)CC(C)CCC(=O)C1=COC=C1	1839.2	Standard non polar	33892256
10-Hydroxymyoporone	CC(C)C(O)C(=O)CC(C)CCC(=O)C1=COC=C1	1945.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10-Hydroxymyoporone,1TMS,isomer #1	CC(CCC(=O)C1=COC=C1)CC(=O)C(O[Si](C)(C)C)C(C)C	2088.0	Semi standard non polar	33892256
10-Hydroxymyoporone,1TMS,isomer #2	CC(CCC(=O)C1=COC=C1)CC(O[Si](C)(C)C)=C(O)C(C)C	2158.0	Semi standard non polar	33892256
10-Hydroxymyoporone,1TMS,isomer #3	CC(C=C(O[Si](C)(C)C)C(O)C(C)C)CCC(=O)C1=COC=C1	2102.5	Semi standard non polar	33892256
10-Hydroxymyoporone,2TMS,isomer #1	CC(CCC(=O)C1=COC=C1)CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)C	2144.2	Semi standard non polar	33892256
10-Hydroxymyoporone,2TMS,isomer #1	CC(CCC(=O)C1=COC=C1)CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)C	2069.6	Standard non polar	33892256
10-Hydroxymyoporone,2TMS,isomer #2	CC(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C)CCC(=O)C1=COC=C1	2131.8	Semi standard non polar	33892256
10-Hydroxymyoporone,2TMS,isomer #2	CC(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C)CCC(=O)C1=COC=C1	2078.3	Standard non polar	33892256
10-Hydroxymyoporone,1TBDMS,isomer #1	CC(CCC(=O)C1=COC=C1)CC(=O)C(O[Si](C)(C)C(C)(C)C)C(C)C	2304.5	Semi standard non polar	33892256
10-Hydroxymyoporone,1TBDMS,isomer #2	CC(CCC(=O)C1=COC=C1)CC(O[Si](C)(C)C(C)(C)C)=C(O)C(C)C	2375.0	Semi standard non polar	33892256
10-Hydroxymyoporone,1TBDMS,isomer #3	CC(C=C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C)CCC(=O)C1=COC=C1	2331.6	Semi standard non polar	33892256
10-Hydroxymyoporone,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	2614.5	Semi standard non polar	33892256
10-Hydroxymyoporone,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	2479.6	Standard non polar	33892256
10-Hydroxymyoporone,2TBDMS,isomer #2	CC(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C)CCC(=O)C1=COC=C1	2564.7	Semi standard non polar	33892256
10-Hydroxymyoporone,2TBDMS,isomer #2	CC(C=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C)CCC(=O)C1=COC=C1	2472.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Hydroxymyoporone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7910000000-7d2400b03f5262390c31	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Hydroxymyoporone GC-MS (1 TMS) - 70eV, Positive	splash10-0002-9600000000-4cb222c6e4b0f5d1b6a8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Hydroxymyoporone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Hydroxymyoporone 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 - 10-Hydroxymyoporone 10V, Positive-QTOF	splash10-014i-1490000000-1a9ead0ce5b40a2f1679	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyoporone 20V, Positive-QTOF	splash10-00xv-9510000000-327330ee6db8a91a6fd7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyoporone 40V, Positive-QTOF	splash10-00xu-9100000000-ee963ade14c596287534	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyoporone 10V, Negative-QTOF	splash10-014i-2290000000-f33b596a2004b73407b0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyoporone 20V, Negative-QTOF	splash10-014i-7970000000-f6338abce2b6f2221c49	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyoporone 40V, Negative-QTOF	splash10-00xr-9400000000-43dcd9390e53b0f51aeb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyoporone 10V, Negative-QTOF	splash10-014i-1090000000-c8a93723dc2160c2a75e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyoporone 20V, Negative-QTOF	splash10-014i-9530000000-a7cbe074c15000014936	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyoporone 40V, Negative-QTOF	splash10-014i-9210000000-c300021524a1f0dfb51a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyoporone 10V, Positive-QTOF	splash10-00l2-6890000000-065b1e457c66c95b0b13	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyoporone 20V, Positive-QTOF	splash10-000t-9330000000-8137933ddf5aeedddb9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Hydroxymyoporone 40V, Positive-QTOF	splash10-0002-9100000000-5d88cbd4c51c9500f634	2021-09-22	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

FDB013857

KNApSAcK ID

C00011488

Chemspider ID

36823

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

40303

PDB ID

Not Available

ChEBI ID

174496

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

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 10-Hydroxymyoporone (HMDB0035210)

MOL for HMDB0035210 (10-Hydroxymyoporone)

3D MOL for HMDB0035210 (10-Hydroxymyoporone)

3D SDF for HMDB0035210 (10-Hydroxymyoporone)

3D-SDF for HMDB0035210 (10-Hydroxymyoporone)

PDB for HMDB0035210 (10-Hydroxymyoporone)

3D PDB for HMDB0035210 (10-Hydroxymyoporone)

SMILES for HMDB0035210 (10-Hydroxymyoporone)

INCHI for HMDB0035210 (10-Hydroxymyoporone)

Structure for HMDB0035210 (10-Hydroxymyoporone)

3D Structure for HMDB0035210 (10-Hydroxymyoporone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra