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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:30:34 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040896

Secondary Accession Numbers

HMDB40896

Metabolite Identification

Common Name

Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside

Description

Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-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 (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside.

Structure

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


  Mrv0541 05061312132D          

 28 28  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
    5.7158    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
    0.7145    7.0125    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
    1.4289    7.4250    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
    2.1434    7.0125    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
    3.5724    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
    2.8579    7.4250    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
    4.2868    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
    4.2868    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
    5.0013    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  1  0  0  0  0
  9  7  3  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26  2  1  0  0  0  0
 26 15  1  0  0  0  0
 27 13  1  0  0  0  0
 27 19  1  0  0  0  0
 28 14  1  0  0  0  0
 28 19  1  0  0  0  0
M  END

HMDB0040896
     RDKit          3D
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside
 54 54  0  0  0  0  0  0  0  0999 V2000
   -1.2962   -3.0279    2.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902   -2.0604    2.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604   -0.9436    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -0.6450    1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -0.4042    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075   -0.1288    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    0.0848   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947    0.3212   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    1.3887    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823    1.6581   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    2.6382    0.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    0.4251   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3049    0.8041   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784    1.8145   -0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213    0.0925   -1.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2036    0.4974   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568   -1.2686    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195   -0.5057    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2298    0.0660   -0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    0.2110   -1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294    1.3505   -2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    1.0651   -3.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5086    0.4241   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1913    1.4363    0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6883   -0.8685    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4145   -0.6227    1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -1.4791    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2820   -1.7509    2.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -3.8458    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -3.0578    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -2.0974    3.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245   -0.0903    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.6646   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    0.6285   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    1.1013    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    2.3222    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    2.0603   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    2.4419    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    0.1031    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672   -0.4081   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2232    1.5836   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9547    0.1663   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3882   -0.0207   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    0.2664    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6869   -0.7051   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4343    1.4505   -2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1700    2.3009   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292    1.1214   -4.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5139    0.6467   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9534    2.0319    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2947   -1.5953   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1011   -1.1744    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696   -2.4417    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886   -2.6960    2.3078 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  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 18  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END


  Mrv0541 05061312132D          

 28 28  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
    5.7158    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
    0.7145    7.0125    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
    1.4289    7.4250    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
    2.1434    7.0125    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
    3.5724    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
    2.8579    7.4250    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
    4.2868    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
    4.2868    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
    5.0013    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  1  0  0  0  0
  9  7  3  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26  2  1  0  0  0  0
 26 15  1  0  0  0  0
 27 13  1  0  0  0  0
 27 19  1  0  0  0  0
 28 14  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040896

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O9/c1-3-13(9-7-5-4-6-8-12(21)10-15(22)26-2)27-19-18(25)17(24)16(23)14(11-20)28-19/h3,12-14,16-21,23-25H,1,6,8,10-11H2,2H3

> <INCHI_KEY>
UOPMCWHYLKOBAX-UHFFFAOYSA-N

> <FORMULA>
C19H26O9

> <MOLECULAR_WEIGHT>
398.4043

> <EXACT_MASS>
398.15768243

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.73814403479309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-hydroxy-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodec-11-en-6,8-diynoate

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.5869228030000002

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19268787015729

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207693488069113

> <JCHEM_PKA_STRONGEST_BASIC>
-2.812882230342934

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
97.50589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-hydroxy-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodec-11-en-6,8-diynoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040896
     RDKit          3D
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside
 54 54  0  0  0  0  0  0  0  0999 V2000
   -1.2962   -3.0279    2.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902   -2.0604    2.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604   -0.9436    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -0.6450    1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -0.4042    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075   -0.1288    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    0.0848   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947    0.3212   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    1.3887    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823    1.6581   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    2.6382    0.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    0.4251   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3049    0.8041   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784    1.8145   -0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213    0.0925   -1.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2036    0.4974   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568   -1.2686    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195   -0.5057    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2298    0.0660   -0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    0.2110   -1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294    1.3505   -2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    1.0651   -3.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5086    0.4241   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1913    1.4363    0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6883   -0.8685    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4145   -0.6227    1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -1.4791    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2820   -1.7509    2.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -3.8458    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -3.0578    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -2.0974    3.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245   -0.0903    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.6646   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    0.6285   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    1.1013    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    2.3222    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    2.0603   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    2.4419    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    0.1031    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672   -0.4081   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2232    1.5836   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9547    0.1663   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3882   -0.0207   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    0.2664    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6869   -0.7051   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4343    1.4505   -2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1700    2.3009   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292    1.1214   -4.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5139    0.6467   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9534    2.0319    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2947   -1.5953   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1011   -1.1744    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696   -2.4417    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886   -2.6960    2.3078 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  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 18  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  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      10.669  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       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -12.003  10.010   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -10.669   7.700   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335   7.700   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   26                                                            
CONECT    3    1   13                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   12                                                       
CONECT    9    7   13                                                       
CONECT   10   12   15                                                       
CONECT   11   14   20                                                       
CONECT   12    8   10   21                                                  
CONECT   13    3    9   27                                                  
CONECT   14   11   16   28                                                  
CONECT   15   10   22   26                                                  
CONECT   16   14   17   23                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   27   28                                                  
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26    2   15                                                       
CONECT   27   13   19                                                       
CONECT   28   14   19                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0040896
HETATM    1  C1  UNL     1      -1.296  -3.028   2.527  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.190  -2.060   2.663  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.260  -0.944   1.663  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.922  -0.645   1.143  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.190  -0.404   0.734  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.508  -0.129   0.279  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.641   0.085  -0.111  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.995   0.321  -0.602  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.693   1.389   0.230  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.082   1.658  -0.278  1.00  0.00           C  
HETATM   11  O1  UNL     1       6.635   2.638   0.538  1.00  0.00           O  
HETATM   12  C11 UNL     1       6.964   0.425  -0.207  1.00  0.00           C  
HETATM   13  C12 UNL     1       8.305   0.804  -0.725  1.00  0.00           C  
HETATM   14  O2  UNL     1       8.878   1.814  -0.209  1.00  0.00           O  
HETATM   15  O3  UNL     1       8.921   0.093  -1.736  1.00  0.00           O  
HETATM   16  C13 UNL     1      10.204   0.497  -2.211  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.057  -1.269   0.597  1.00  0.00           O  
HETATM   18  C14 UNL     1      -4.220  -0.506   0.469  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.230   0.066  -0.776  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.466   0.211  -1.361  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.429   1.351  -2.359  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.490   1.065  -3.345  1.00  0.00           O  
HETATM   23  C17 UNL     1      -6.509   0.424  -0.318  1.00  0.00           C  
HETATM   24  O7  UNL     1      -6.191   1.436   0.550  1.00  0.00           O  
HETATM   25  C18 UNL     1      -6.688  -0.868   0.460  1.00  0.00           C  
HETATM   26  O8  UNL     1      -7.414  -0.623   1.606  1.00  0.00           O  
HETATM   27  C19 UNL     1      -5.358  -1.479   0.730  1.00  0.00           C  
HETATM   28  O9  UNL     1      -5.282  -1.751   2.121  1.00  0.00           O  
HETATM   29  H1  UNL     1      -1.224  -3.846   3.234  1.00  0.00           H  
HETATM   30  H2  UNL     1      -0.582  -3.058   1.705  1.00  0.00           H  
HETATM   31  H3  UNL     1      -2.861  -2.097   3.505  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.725  -0.090   2.204  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.534  -0.665  -0.472  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.941   0.629  -1.662  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.676   1.101   1.294  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.113   2.322   0.118  1.00  0.00           H  
HETATM   37  H9  UNL     1       6.005   2.060  -1.292  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.562   2.442   1.504  1.00  0.00           H  
HETATM   39  H11 UNL     1       7.063   0.103   0.860  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.567  -0.408  -0.792  1.00  0.00           H  
HETATM   41  H13 UNL     1      10.223   1.584  -2.309  1.00  0.00           H  
HETATM   42  H14 UNL     1      10.955   0.166  -1.441  1.00  0.00           H  
HETATM   43  H15 UNL     1      10.388  -0.021  -3.193  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.308   0.266   1.232  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.687  -0.705  -1.954  1.00  0.00           H  
HETATM   46  H18 UNL     1      -6.434   1.451  -2.817  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.170   2.301  -1.867  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.929   1.121  -4.242  1.00  0.00           H  
HETATM   49  H21 UNL     1      -7.514   0.647  -0.745  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.953   2.032   0.769  1.00  0.00           H  
HETATM   51  H23 UNL     1      -7.295  -1.595  -0.145  1.00  0.00           H  
HETATM   52  H24 UNL     1      -7.101  -1.174   2.360  1.00  0.00           H  
HETATM   53  H25 UNL     1      -5.170  -2.442   0.237  1.00  0.00           H  
HETATM   54  H26 UNL     1      -5.089  -2.696   2.308  1.00  0.00           H  
CONECT    1    2    2   29   30
CONECT    2    3   31
CONECT    3    4   17   32
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   12   37
CONECT   11   38
CONECT   12   13   39   40
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   41   42   43
CONECT   17   18
CONECT   18   19   27   44
CONECT   19   20
CONECT   20   21   23   45
CONECT   21   22   46   47
CONECT   22   48
CONECT   23   24   25   49
CONECT   24   50
CONECT   25   26   27   51
CONECT   26   52
CONECT   27   28   53
CONECT   28   54
END

HMDB0040896
     RDKit          3D
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside
 54 54  0  0  0  0  0  0  0  0999 V2000
   -1.2962   -3.0279    2.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902   -2.0604    2.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604   -0.9436    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -0.6450    1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -0.4042    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075   -0.1288    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    0.0848   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947    0.3212   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    1.3887    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823    1.6581   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    2.6382    0.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    0.4251   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3049    0.8041   -0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784    1.8145   -0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213    0.0925   -1.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2036    0.4974   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568   -1.2686    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195   -0.5057    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2298    0.0660   -0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    0.2110   -1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294    1.3505   -2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    1.0651   -3.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5086    0.4241   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1913    1.4363    0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6883   -0.8685    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4145   -0.6227    1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -1.4791    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2820   -1.7509    2.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -3.8458    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -3.0578    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -2.0974    3.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245   -0.0903    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.6646   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    0.6285   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    1.1013    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    2.3222    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    2.0603   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    2.4419    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    0.1031    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672   -0.4081   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2232    1.5836   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9547    0.1663   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3882   -0.0207   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    0.2664    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6869   -0.7051   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4343    1.4505   -2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1700    2.3009   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292    1.1214   -4.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5139    0.6467   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9534    2.0319    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2947   -1.5953   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1011   -1.1744    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696   -2.4417    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886   -2.6960    2.3078 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  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 18  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methyl (3X,10R)-dihydroxy-11-dodecene-6,8-diynoic acid 10-glucoside	Generator
Methyl 3-hydroxy-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodec-11-en-6,8-diynoic acid	Generator

Chemical Formula

C₁₉H₂₆O₉

Average Molecular Weight

398.4043

Monoisotopic Molecular Weight

398.15768243

IUPAC Name

methyl 3-hydroxy-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodec-11-en-6,8-diynoate

Traditional Name

methyl 3-hydroxy-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodec-11-en-6,8-diynoate

CAS Registry Number

152141-43-0

SMILES

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

InChI Identifier

InChI=1S/C19H26O9/c1-3-13(9-7-5-4-6-8-12(21)10-15(22)26-2)27-19-18(25)17(24)16(23)14(11-20)28-19/h3,12-14,16-21,23-25H,1,6,8,10-11H2,2H3

InChI Key

UOPMCWHYLKOBAX-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 alcohol
Beta-hydroxy acid
Fatty acid ester
Fatty acid methyl ester
Sugar acid
Hydroxy acid
Monosaccharide
Oxane
Methyl ester
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040896)

Biofluid or Excreta

Urine (HMDB: HMDB0040896)

Cellular substructure

Extracellular (HMDB: HMDB0040896)
Cytoplasm (HMDB: HMDB0040896)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040896)

Source

Endogenous

Endogenous (HMDB: HMDB0040896)

Plant

Plant (HMDB: HMDB0040896)

Animal

Animal (HMDB: HMDB0040896)

Exogenous

Food

Food (HMDB: HMDB0040896)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040896)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040896)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040896)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040896)

Nutrient

Nutrient (HMDB: HMDB0040896)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040896)

Emulsifier (HMDB: HMDB0040896)

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	-0.59	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	97.51 m³·mol⁻¹	ChemAxon
Polarizability	41.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	198.028	31661259
DarkChem	[M-H]-	192.597	31661259
DeepCCS	[M+H]+	188.035	30932474
DeepCCS	[M-H]-	185.677	30932474
DeepCCS	[M-2H]-	219.939	30932474
DeepCCS	[M+Na]+	195.591	30932474
AllCCS	[M+H]+	197.7	32859911
AllCCS	[M+H-H2O]+	195.3	32859911
AllCCS	[M+NH4]+	199.9	32859911
AllCCS	[M+Na]+	200.5	32859911
AllCCS	[M-H]-	192.1	32859911
AllCCS	[M+Na-2H]-	193.2	32859911
AllCCS	[M+HCOO]-	194.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside	COC(=O)CC(O)CCC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C	5030.5	Standard polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside	COC(=O)CC(O)CCC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C	3104.8	Standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside	COC(=O)CC(O)CCC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C	3268.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,1TMS,isomer #1	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1O	3140.8	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,1TMS,isomer #2	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3170.9	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,1TMS,isomer #3	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3149.6	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,1TMS,isomer #4	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3150.2	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,1TMS,isomer #5	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3149.4	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TMS,isomer #1	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3128.4	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TMS,isomer #10	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3121.5	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TMS,isomer #2	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3138.8	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TMS,isomer #3	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3123.0	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TMS,isomer #4	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3128.6	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TMS,isomer #5	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3148.2	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TMS,isomer #6	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3126.2	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TMS,isomer #7	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3144.2	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TMS,isomer #8	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3121.7	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TMS,isomer #9	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3129.6	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TMS,isomer #1	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3074.3	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TMS,isomer #10	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3084.2	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TMS,isomer #2	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3056.0	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TMS,isomer #3	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3074.6	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TMS,isomer #4	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3071.1	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TMS,isomer #5	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3079.9	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TMS,isomer #6	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3061.5	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TMS,isomer #7	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3083.3	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TMS,isomer #8	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3090.7	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TMS,isomer #9	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3065.0	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,4TMS,isomer #1	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3022.0	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,4TMS,isomer #2	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3030.4	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,4TMS,isomer #3	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2998.2	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,4TMS,isomer #4	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2995.3	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,4TMS,isomer #5	C=CC(C#CC#CCCC(O)CC(=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	3021.8	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,5TMS,isomer #1	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2995.8	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,1TBDMS,isomer #1	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1O	3365.9	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,1TBDMS,isomer #2	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3384.2	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,1TBDMS,isomer #3	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3382.8	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,1TBDMS,isomer #4	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3376.2	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,1TBDMS,isomer #5	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3376.5	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TBDMS,isomer #1	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3558.1	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TBDMS,isomer #10	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3565.9	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TBDMS,isomer #2	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3572.7	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TBDMS,isomer #3	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3549.5	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TBDMS,isomer #4	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3563.1	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TBDMS,isomer #5	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3579.6	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TBDMS,isomer #6	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3566.9	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TBDMS,isomer #7	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3578.0	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TBDMS,isomer #8	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3568.4	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,2TBDMS,isomer #9	C=CC(C#CC#CCCC(O)CC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3572.1	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TBDMS,isomer #1	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3752.3	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TBDMS,isomer #10	C=CC(C#CC#CCCC(O)CC(=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	3747.1	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TBDMS,isomer #2	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3736.2	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TBDMS,isomer #3	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3745.1	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TBDMS,isomer #4	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3737.1	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TBDMS,isomer #5	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3743.2	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TBDMS,isomer #6	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3733.6	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TBDMS,isomer #7	C=CC(C#CC#CCCC(O)CC(=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	3761.2	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TBDMS,isomer #8	C=CC(C#CC#CCCC(O)CC(=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	3766.7	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,3TBDMS,isomer #9	C=CC(C#CC#CCCC(O)CC(=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	3754.4	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,4TBDMS,isomer #1	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C)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	3928.9	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,4TBDMS,isomer #2	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C)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	3935.8	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,4TBDMS,isomer #3	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C)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	3920.7	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,4TBDMS,isomer #4	C=CC(C#CC#CCCC(CC(=O)OC)O[Si](C)(C)C(C)(C)C)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	3909.7	Semi standard non polar	33892256
Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside,4TBDMS,isomer #5	C=CC(C#CC#CCCC(O)CC(=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	3941.6	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 (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-5859000000-83a210af8bc9f2eb575e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-00di-2293018000-c89247fd35d6b955fcb0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-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 (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside 10V, Positive-QTOF	splash10-015j-0069000000-0f89bdeec96b7289e054	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside 20V, Positive-QTOF	splash10-014r-0591000000-7bae50e51610f9100596	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside 40V, Positive-QTOF	splash10-07wi-4960000000-fa50aafcd09af60de4c1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside 10V, Negative-QTOF	splash10-00kb-1159000000-b34136bd6c3c30a4cc45	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside 20V, Negative-QTOF	splash10-00ri-3395000000-e180f714d364438161ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside 40V, Negative-QTOF	splash10-0f9i-4590000000-9a32bb568f0d400237ab	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside 10V, Positive-QTOF	splash10-014i-0981000000-29223409bd48fc3db510	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside 20V, Positive-QTOF	splash10-0uxr-0920000000-ec0c16cf0d4276dbdfeb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside 40V, Positive-QTOF	splash10-0gc0-1910000000-e5bd3fed7aa7f52760b1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside 10V, Negative-QTOF	splash10-0002-0219000000-55bf277d17aa9d6e020a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside 20V, Negative-QTOF	splash10-00xu-5579000000-bdc7b2c38a6a1fe32591	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside 40V, Negative-QTOF	splash10-01di-5921000000-e3857088ca9f828f264f	2021-09-24	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

FDB020732

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

131752977

PDB ID

Not Available

ChEBI ID

175975

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 (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside (HMDB0040896)

MOL for HMDB0040896 (Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside)

3D MOL for HMDB0040896 (Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside)

3D SDF for HMDB0040896 (Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside)

3D-SDF for HMDB0040896 (Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside)

PDB for HMDB0040896 (Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside)

3D PDB for HMDB0040896 (Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside)

SMILES for HMDB0040896 (Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside)

INCHI for HMDB0040896 (Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside)

Structure for HMDB0040896 (Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside)

3D Structure for HMDB0040896 (Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra