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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:30:42 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040898

Secondary Accession Numbers

HMDB40898

Metabolite Identification

Common Name

Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside

Description

Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside.

Structure

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

HMDB0040898
     RDKit          3D
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside
 47 47  0  0  0  0  0  0  0  0999 V2000
    0.0714   -1.7821    3.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -0.9473    3.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -0.4724    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -0.2986    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.1612    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -0.0127    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    0.0970    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674    0.2034   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157    1.0786   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    1.1589   -2.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    0.1113   -2.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4197    2.3881   -2.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464    2.4609   -2.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168   -1.2386    1.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -0.6916    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -0.7270   -0.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -0.2308   -1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183    1.2957   -1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4407    1.8670   -2.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -0.6134   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058   -1.8483   -1.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176   -0.6645    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193   -1.5084    0.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -1.3380    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   -1.0583    2.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -2.1202    4.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -2.1172    3.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -0.6154    4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    0.5597    2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390    0.7155    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484   -0.7798   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    2.0863   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093    0.6876   -2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7270    2.7702   -3.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2946    3.1658   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2353    1.4582   -2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.3798    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944   -0.5254   -2.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589    1.7113   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021    1.6170   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    1.3289   -3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6333    0.1092   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -2.3529   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803    0.2957    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9603   -1.3458   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -2.3993    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449   -1.6967    2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
M  END

  Mrv0541 05061312142D          

 25 25  0  0  0  0            999 V2000
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  4  3  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  3  0  0  0  0
  9  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  2  1  0  0  0  0
 23 13  1  0  0  0  0
 24 11  1  0  0  0  0
 24 17  1  0  0  0  0
 25 12  1  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040898

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O8/c1-3-11(8-6-4-5-7-9-13(19)23-2)24-17-16(22)15(21)14(20)12(10-18)25-17/h3,11-12,14-18,20-22H,1,7,9-10H2,2H3

> <INCHI_KEY>
AVPBONMPAMZUKG-UHFFFAOYSA-N

> <FORMULA>
C17H22O8

> <MOLECULAR_WEIGHT>
354.3518

> <EXACT_MASS>
354.13146768

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.061224423160674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dec-9-en-4,6-diynoate

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.24524906600000093

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199270663309804

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208448668363165

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810842538717566

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
86.7884

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dec-9-en-4,6-diynoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040898
     RDKit          3D
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside
 47 47  0  0  0  0  0  0  0  0999 V2000
    0.0714   -1.7821    3.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -0.9473    3.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -0.4724    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -0.2986    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.1612    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -0.0127    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    0.0970    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674    0.2034   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157    1.0786   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    1.1589   -2.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    0.1113   -2.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4197    2.3881   -2.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464    2.4609   -2.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168   -1.2386    1.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -0.6916    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -0.7270   -0.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -0.2308   -1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183    1.2957   -1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4407    1.8670   -2.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -0.6134   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058   -1.8483   -1.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176   -0.6645    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193   -1.5084    0.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -1.3380    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   -1.0583    2.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -2.1202    4.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -2.1172    3.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -0.6154    4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    0.5597    2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390    0.7155    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484   -0.7798   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    2.0863   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093    0.6876   -2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7270    2.7702   -3.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2946    3.1658   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2353    1.4582   -2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.3798    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944   -0.5254   -2.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589    1.7113   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021    1.6170   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    1.3289   -3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6333    0.1092   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -2.3529   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803    0.2957    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9603   -1.3458   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -2.3993    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449   -1.6967    2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  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      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -12.003  10.010   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -10.669   7.700   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.335   7.700   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   23                                                            
CONECT    3    1   11                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   13                                                       
CONECT   10   12   18                                                       
CONECT   11    3    8   24                                                  
CONECT   12   10   14   25                                                  
CONECT   13    9   19   23                                                  
CONECT   14   12   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   24   25                                                  
CONECT   18   10                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23    2   13                                                       
CONECT   24   11   17                                                       
CONECT   25   12   17                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0040898
HETATM    1  C1  UNL     1       0.071  -1.782   3.825  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.873  -0.947   3.468  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.960  -0.472   2.082  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.432  -0.299   1.597  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.559  -0.161   1.181  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.868  -0.013   0.671  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.996   0.097   0.236  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.367   0.203  -0.281  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.416   1.079  -1.532  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.796   1.159  -2.026  1.00  0.00           C  
HETATM   11  O1  UNL     1       7.444   0.111  -2.299  1.00  0.00           O  
HETATM   12  O2  UNL     1       7.420   2.388  -2.201  1.00  0.00           O  
HETATM   13  C11 UNL     1       8.746   2.461  -2.675  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.617  -1.239   1.198  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.622  -0.692   0.470  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.487  -0.727  -0.886  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.518  -0.231  -1.622  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.418   1.296  -1.582  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.441   1.867  -2.309  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.891  -0.613  -1.190  1.00  0.00           C  
HETATM   21  O6  UNL     1      -5.206  -1.848  -1.806  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.118  -0.665   0.282  1.00  0.00           C  
HETATM   23  O7  UNL     1      -6.219  -1.508   0.518  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.931  -1.338   0.942  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.031  -1.058   2.306  1.00  0.00           O  
HETATM   26  H1  UNL     1       0.115  -2.120   4.857  1.00  0.00           H  
HETATM   27  H2  UNL     1       0.788  -2.117   3.077  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.590  -0.615   4.222  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.364   0.560   2.089  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.939   0.715   0.524  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.848  -0.780  -0.439  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.072   2.086  -1.230  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.709   0.688  -2.298  1.00  0.00           H  
HETATM   34  H9  UNL     1       8.727   2.770  -3.745  1.00  0.00           H  
HETATM   35  H10 UNL     1       9.295   3.166  -2.055  1.00  0.00           H  
HETATM   36  H11 UNL     1       9.235   1.458  -2.558  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.711   0.380   0.775  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.394  -0.525  -2.700  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.459   1.711  -0.561  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.402   1.617  -1.962  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.613   1.329  -3.106  1.00  0.00           H  
HETATM   42  H17 UNL     1      -5.633   0.109  -1.624  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.343  -2.353  -1.839  1.00  0.00           H  
HETATM   44  H19 UNL     1      -5.380   0.296   0.746  1.00  0.00           H  
HETATM   45  H20 UNL     1      -6.960  -1.346  -0.107  1.00  0.00           H  
HETATM   46  H21 UNL     1      -3.919  -2.399   0.713  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.745  -1.697   2.636  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3   28
CONECT    3    4   14   29
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   34   35   36
CONECT   14   15
CONECT   15   16   24   37
CONECT   16   17
CONECT   17   18   20   38
CONECT   18   19   39   40
CONECT   19   41
CONECT   20   21   22   42
CONECT   21   43
CONECT   22   23   24   44
CONECT   23   45
CONECT   24   25   46
CONECT   25   47
END

HMDB0040898
     RDKit          3D
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside
 47 47  0  0  0  0  0  0  0  0999 V2000
    0.0714   -1.7821    3.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -0.9473    3.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -0.4724    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -0.2986    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.1612    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -0.0127    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    0.0970    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674    0.2034   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157    1.0786   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    1.1589   -2.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    0.1113   -2.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4197    2.3881   -2.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464    2.4609   -2.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168   -1.2386    1.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -0.6916    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -0.7270   -0.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -0.2308   -1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4183    1.2957   -1.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4407    1.8670   -2.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -0.6134   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058   -1.8483   -1.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176   -0.6645    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193   -1.5084    0.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -1.3380    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   -1.0583    2.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -2.1202    4.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -2.1172    3.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -0.6154    4.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    0.5597    2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390    0.7155    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484   -0.7798   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    2.0863   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093    0.6876   -2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7270    2.7702   -3.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2946    3.1658   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2353    1.4582   -2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.3798    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944   -0.5254   -2.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589    1.7113   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021    1.6170   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    1.3289   -3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6333    0.1092   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -2.3529   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803    0.2957    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9603   -1.3458   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -2.3993    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449   -1.6967    2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methyl (R)-8-hydroxy-9-decene-4,6-diynoic acid glucoside	Generator
Methyl 8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dec-9-en-4,6-diynoic acid	Generator

Chemical Formula

C₁₇H₂₂O₈

Average Molecular Weight

354.3518

Monoisotopic Molecular Weight

354.13146768

IUPAC Name

methyl 8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dec-9-en-4,6-diynoate

Traditional Name

methyl 8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dec-9-en-4,6-diynoate

CAS Registry Number

142449-83-0

SMILES

COC(=O)CCC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C

InChI Identifier

InChI=1S/C17H22O8/c1-3-11(8-6-4-5-7-9-13(19)23-2)24-17-16(22)15(21)14(20)12(10-18)25-17/h3,11-12,14-18,20-22H,1,7,9-10H2,2H3

InChI Key

AVPBONMPAMZUKG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Sugar acid
Fatty acid methyl ester
Oxane
Monosaccharide
Methyl ester
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040898)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040898)

Source

Endogenous

Endogenous (HMDB: HMDB0040898)

Plant

Plant (HMDB: HMDB0040898)

Animal

Animal (HMDB: HMDB0040898)

Exogenous

Food

Food (HMDB: HMDB0040898)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0040898)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040898)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040898)

Lipid metabolism pathway (HMDB: HMDB0040898)

Biochemical process

Lipid transport (HMDB: HMDB0040898)

Role

Biological role

Energy source (HMDB: HMDB0040898)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040898)

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	0.18 g/L	ALOGPS
logP	0.02	ALOGPS
logP	-0.25	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	86.79 m³·mol⁻¹	ChemAxon
Polarizability	37.06 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]+	186.886	31661259
DarkChem	[M-H]-	182.781	31661259
DeepCCS	[M+H]+	175.925	30932474
DeepCCS	[M-H]-	173.567	30932474
DeepCCS	[M-2H]-	206.587	30932474
DeepCCS	[M+Na]+	182.018	30932474
AllCCS	[M+H]+	186.6	32859911
AllCCS	[M+H-H2O]+	183.9	32859911
AllCCS	[M+NH4]+	189.1	32859911
AllCCS	[M+Na]+	189.9	32859911
AllCCS	[M-H]-	181.8	32859911
AllCCS	[M+Na-2H]-	182.4	32859911
AllCCS	[M+HCOO]-	183.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside	COC(=O)CCC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C	4629.7	Standard polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside	COC(=O)CCC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C	2754.9	Standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside	COC(=O)CCC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C	2920.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,1TMS,isomer #1	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2838.5	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,1TMS,isomer #2	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2823.1	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,1TMS,isomer #3	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2819.4	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,1TMS,isomer #4	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2819.0	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,2TMS,isomer #1	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2854.4	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,2TMS,isomer #2	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2847.2	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,2TMS,isomer #3	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2844.6	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,2TMS,isomer #4	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2828.2	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,2TMS,isomer #5	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2837.3	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,2TMS,isomer #6	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2830.0	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,3TMS,isomer #1	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2844.7	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,3TMS,isomer #2	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2852.9	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,3TMS,isomer #3	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2827.0	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,3TMS,isomer #4	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2821.6	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,4TMS,isomer #1	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2798.7	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,1TBDMS,isomer #1	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3055.0	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,1TBDMS,isomer #2	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3055.8	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,1TBDMS,isomer #3	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3048.1	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,1TBDMS,isomer #4	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3049.3	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,2TBDMS,isomer #1	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3280.4	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,2TBDMS,isomer #2	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3272.6	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,2TBDMS,isomer #3	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3276.6	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,2TBDMS,isomer #4	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3269.9	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,2TBDMS,isomer #5	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3272.8	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,2TBDMS,isomer #6	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3267.0	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,3TBDMS,isomer #1	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3485.2	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,3TBDMS,isomer #2	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3498.3	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,3TBDMS,isomer #3	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3476.6	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,3TBDMS,isomer #4	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3459.1	Semi standard non polar	33892256
Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside,4TBDMS,isomer #1	C=CC(C#CC#CCCC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3679.0	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 - Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fki-6945000000-0ff1d13a5f2d1cfff86d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-004i-3401239000-dead73bcdb3efc1712af	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside 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 - Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside 10V, Positive-QTOF	splash10-059f-0908000000-e3d374be84e43e3e41b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside 20V, Positive-QTOF	splash10-01ox-1900000000-e33130c27f84b78e9be3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside 40V, Positive-QTOF	splash10-00l6-4900000000-0fac1497d8a92e788db8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside 10V, Negative-QTOF	splash10-0udl-1619000000-dfb3b1f5f89e3c9e7b1f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside 20V, Negative-QTOF	splash10-006x-1912000000-2196560a20653adceaac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside 40V, Negative-QTOF	splash10-052f-3900000000-b22afd8022eaf50daeea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside 10V, Negative-QTOF	splash10-0udi-0609000000-d842528e3e4a631e1184	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside 20V, Negative-QTOF	splash10-053u-2901000000-d96f80471c6c1d8572de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside 40V, Negative-QTOF	splash10-0a59-3900000000-3ad95540c5e4920fa521	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside 10V, Positive-QTOF	splash10-0gb9-0900000000-269062ed6b588e00a995	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside 20V, Positive-QTOF	splash10-0gbi-2900000000-a507da235dea3f4e721c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside 40V, Positive-QTOF	splash10-0ge9-2900000000-856cc05c37755983e838	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB020734

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752979

PDB ID

Not Available

ChEBI ID

175553

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 Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside (HMDB0040898)

MOL for HMDB0040898 (Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside)

3D MOL for HMDB0040898 (Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside)

3D SDF for HMDB0040898 (Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside)

3D-SDF for HMDB0040898 (Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside)

PDB for HMDB0040898 (Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside)

3D PDB for HMDB0040898 (Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside)

SMILES for HMDB0040898 (Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside)

INCHI for HMDB0040898 (Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside)

Structure for HMDB0040898 (Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside)

3D Structure for HMDB0040898 (Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra