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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:30:30 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040895

Secondary Accession Numbers

HMDB40895

Metabolite Identification

Common Name

Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside

Description

Methyl (R)-9-hydroxy-10-undecene-5,7-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)-9-hydroxy-10-undecene-5,7-diynoate glucoside.

Structure

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


  Mrv0541 05061312132D          

 26 26  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    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
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    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
   -6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    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
 10  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24  2  1  0  0  0  0
 24 14  1  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0040895
     RDKit          3D
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside
 50 50  0  0  0  0  0  0  0  0999 V2000
   -0.5845   -1.2191    4.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -0.2851    3.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -0.6300    2.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769   -0.6427    1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -0.6427    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -0.6193    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -0.5848    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -0.5307   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777   -1.3411   -1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700   -1.3189   -2.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    0.0213   -3.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250    0.1621   -3.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195    1.1461   -2.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960    2.3860   -3.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348    0.2504    1.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -0.3512    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572    0.2398    1.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    0.8476    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554    2.3290    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387    3.0240    2.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    0.1344   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3841   -0.7419    0.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013   -0.5246   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645   -1.8916   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -0.2554   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271   -1.2865   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -2.2526    4.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -0.9557    5.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    0.7434    4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -1.6274    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7389   -1.0137   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    0.5176   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860   -0.9051   -2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -2.3989   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9552   -1.8351   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0390   -1.9808   -3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    2.9418   -3.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    2.2296   -4.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    2.9787   -2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -1.4448    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9329    0.8860    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719    2.7747    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    2.4622    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    3.5092    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7583    0.8915   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9804   -0.2296    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878   -0.1697   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004   -2.1447   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    0.6715   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206   -1.3230   -1.5239 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
 11 12  2  0
 11 13  1  0
 13 14  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
M  END


  Mrv0541 05061312132D          

 26 26  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    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
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    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
   -6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    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
 10  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24  2  1  0  0  0  0
 24 14  1  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040895

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O8/c1-3-12(9-7-5-4-6-8-10-14(20)24-2)25-18-17(23)16(22)15(21)13(11-19)26-18/h3,12-13,15-19,21-23H,1,6,8,10-11H2,2H3

> <INCHI_KEY>
XCRGUWJZEOHKGC-UHFFFAOYSA-N

> <FORMULA>
C18H24O8

> <MOLECULAR_WEIGHT>
368.3784

> <EXACT_MASS>
368.147117744

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.02914912785748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}undec-10-en-5,7-diynoate

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.19931959899999896

> <ALOGPS_LOGS>
-3.46

> <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>
91.3894

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}undec-10-en-5,7-diynoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040895
     RDKit          3D
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside
 50 50  0  0  0  0  0  0  0  0999 V2000
   -0.5845   -1.2191    4.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -0.2851    3.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -0.6300    2.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769   -0.6427    1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -0.6427    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -0.6193    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -0.5848    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -0.5307   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777   -1.3411   -1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700   -1.3189   -2.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    0.0213   -3.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250    0.1621   -3.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195    1.1461   -2.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960    2.3860   -3.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348    0.2504    1.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -0.3512    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572    0.2398    1.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    0.8476    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554    2.3290    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387    3.0240    2.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    0.1344   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3841   -0.7419    0.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013   -0.5246   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645   -1.8916   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -0.2554   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271   -1.2865   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -2.2526    4.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -0.9557    5.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    0.7434    4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -1.6274    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7389   -1.0137   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    0.5176   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860   -0.9051   -2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -2.3989   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9552   -1.8351   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0390   -1.9808   -3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    2.9418   -3.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    2.2296   -4.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    2.9787   -2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -1.4448    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9329    0.8860    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719    2.7747    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    2.4622    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    3.5092    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7583    0.8915   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9804   -0.2296    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878   -0.1697   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004   -2.1447   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    0.6715   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206   -1.3230   -1.5239 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
 11 12  2  0
 11 13  1  0
 13 14  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  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   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   6.930   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  O   UNK     0     -12.003   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   24                                                            
CONECT    3    1   12                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   12                                                       
CONECT   10    8   14                                                       
CONECT   11   13   19                                                       
CONECT   12    3    9   25                                                  
CONECT   13   11   15   26                                                  
CONECT   14   10   20   24                                                  
CONECT   15   13   16   21                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   25   26                                                  
CONECT   19   11                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24    2   14                                                       
CONECT   25   12   18                                                       
CONECT   26   13   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0040895
HETATM    1  C1  UNL     1      -0.584  -1.219   4.878  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.819  -0.285   3.987  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.012  -0.630   2.577  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.277  -0.643   1.848  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.334  -0.643   1.271  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.579  -0.619   0.601  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.643  -0.585   0.036  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.950  -0.531  -0.669  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.878  -1.341  -1.931  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.170  -1.319  -2.668  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.602   0.021  -3.110  1.00  0.00           C  
HETATM   12  O1  UNL     1       7.725   0.162  -3.660  1.00  0.00           O  
HETATM   13  O2  UNL     1       5.819   1.146  -2.945  1.00  0.00           O  
HETATM   14  C12 UNL     1       6.296   2.386  -3.391  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.835   0.250   1.893  1.00  0.00           O  
HETATM   16  C13 UNL     1      -2.981  -0.351   1.382  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.057   0.240   1.968  1.00  0.00           O  
HETATM   18  C14 UNL     1      -4.974   0.848   1.159  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.655   2.329   0.922  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.639   3.024   2.127  1.00  0.00           O  
HETATM   21  C16 UNL     1      -5.325   0.134  -0.103  1.00  0.00           C  
HETATM   22  O6  UNL     1      -6.384  -0.742   0.164  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.201  -0.525  -0.819  1.00  0.00           C  
HETATM   24  O7  UNL     1      -4.465  -1.892  -0.912  1.00  0.00           O  
HETATM   25  C18 UNL     1      -2.905  -0.255  -0.114  1.00  0.00           C  
HETATM   26  O8  UNL     1      -2.027  -1.287  -0.534  1.00  0.00           O  
HETATM   27  H1  UNL     1      -0.530  -2.253   4.586  1.00  0.00           H  
HETATM   28  H2  UNL     1      -0.444  -0.956   5.912  1.00  0.00           H  
HETATM   29  H3  UNL     1      -0.870   0.743   4.298  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.500  -1.627   2.538  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.739  -1.014  -0.020  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.157   0.518  -0.854  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.086  -0.905  -2.603  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.621  -2.399  -1.695  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.955  -1.835  -2.063  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.039  -1.981  -3.569  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.465   2.942  -3.875  1.00  0.00           H  
HETATM   38  H12 UNL     1       7.103   2.230  -4.152  1.00  0.00           H  
HETATM   39  H13 UNL     1       6.683   2.979  -2.554  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.000  -1.445   1.632  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.933   0.886   1.771  1.00  0.00           H  
HETATM   42  H16 UNL     1      -5.472   2.775   0.316  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.658   2.462   0.467  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.790   3.509   2.288  1.00  0.00           H  
HETATM   45  H19 UNL     1      -5.758   0.892  -0.798  1.00  0.00           H  
HETATM   46  H20 UNL     1      -6.980  -0.230   0.796  1.00  0.00           H  
HETATM   47  H21 UNL     1      -4.088  -0.170  -1.867  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.800  -2.145  -1.807  1.00  0.00           H  
HETATM   49  H23 UNL     1      -2.413   0.671  -0.480  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.021  -1.323  -1.524  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3   29
CONECT    3    4   15   30
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   37   38   39
CONECT   15   16
CONECT   16   17   25   40
CONECT   17   18
CONECT   18   19   21   41
CONECT   19   20   42   43
CONECT   20   44
CONECT   21   22   23   45
CONECT   22   46
CONECT   23   24   25   47
CONECT   24   48
CONECT   25   26   49
CONECT   26   50
END

HMDB0040895
     RDKit          3D
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside
 50 50  0  0  0  0  0  0  0  0999 V2000
   -0.5845   -1.2191    4.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188   -0.2851    3.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -0.6300    2.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769   -0.6427    1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -0.6427    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -0.6193    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -0.5848    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -0.5307   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777   -1.3411   -1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700   -1.3189   -2.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    0.0213   -3.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250    0.1621   -3.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195    1.1461   -2.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960    2.3860   -3.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8348    0.2504    1.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -0.3512    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572    0.2398    1.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    0.8476    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554    2.3290    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387    3.0240    2.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    0.1344   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3841   -0.7419    0.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013   -0.5246   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4645   -1.8916   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -0.2554   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271   -1.2865   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -2.2526    4.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -0.9557    5.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    0.7434    4.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -1.6274    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7389   -1.0137   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    0.5176   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860   -0.9051   -2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -2.3989   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9552   -1.8351   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0390   -1.9808   -3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    2.9418   -3.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    2.2296   -4.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    2.9787   -2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -1.4448    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9329    0.8860    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719    2.7747    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    2.4622    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    3.5092    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7583    0.8915   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9804   -0.2296    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878   -0.1697   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004   -2.1447   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    0.6715   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206   -1.3230   -1.5239 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
 11 12  2  0
 11 13  1  0
 13 14  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoic acid glucoside	Generator
Methyl 9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}undec-10-en-5,7-diynoic acid	Generator

Chemical Formula

C₁₈H₂₄O₈

Average Molecular Weight

368.3784

Monoisotopic Molecular Weight

368.147117744

IUPAC Name

methyl 9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}undec-10-en-5,7-diynoate

Traditional Name

methyl 9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}undec-10-en-5,7-diynoate

CAS Registry Number

152141-44-1

SMILES

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

InChI Identifier

InChI=1S/C18H24O8/c1-3-12(9-7-5-4-6-8-10-14(20)24-2)25-18-17(23)16(22)15(21)13(11-19)26-18/h3,12-13,15-19,21-23H,1,6,8,10-11H2,2H3

InChI Key

XCRGUWJZEOHKGC-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

Cell membrane (HMDB: HMDB0040895)

Biofluid or Excreta

Urine (HMDB: HMDB0040895)

Cellular substructure

Extracellular (HMDB: HMDB0040895)
Cytoplasm (HMDB: HMDB0040895)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040895)

Source

Endogenous

Endogenous (HMDB: HMDB0040895)

Plant

Plant (HMDB: HMDB0040895)

Animal

Animal (HMDB: HMDB0040895)

Exogenous

Food

Food (HMDB: HMDB0040895)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040895)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040895)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040895)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040895)

Nutrient

Nutrient (HMDB: HMDB0040895)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040895)

Emulsifier (HMDB: HMDB0040895)

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	0.13 g/L	ALOGPS
logP	0.46	ALOGPS
logP	0.2	ChemAxon
logS	-3.5	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	11	ChemAxon
Refractivity	91.39 m³·mol⁻¹	ChemAxon
Polarizability	39.03 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]+	190.943	31661259
DarkChem	[M-H]-	186.039	31661259
DeepCCS	[M+H]+	180.138	30932474
DeepCCS	[M-H]-	177.78	30932474
DeepCCS	[M-2H]-	211.283	30932474
DeepCCS	[M+Na]+	186.51	30932474
AllCCS	[M+H]+	190.7	32859911
AllCCS	[M+H-H2O]+	188.1	32859911
AllCCS	[M+NH4]+	193.1	32859911
AllCCS	[M+Na]+	193.8	32859911
AllCCS	[M-H]-	185.8	32859911
AllCCS	[M+Na-2H]-	186.6	32859911
AllCCS	[M+HCOO]-	187.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside	COC(=O)CCCC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C	4707.6	Standard polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside	COC(=O)CCCC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C	2864.0	Standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside	COC(=O)CCCC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C	3007.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,1TMS,isomer #1	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2961.9	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,1TMS,isomer #2	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2938.2	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,1TMS,isomer #3	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2935.1	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,1TMS,isomer #4	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2938.4	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,2TMS,isomer #1	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2967.3	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,2TMS,isomer #2	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2960.0	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,2TMS,isomer #3	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2958.2	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,2TMS,isomer #4	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2942.0	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,2TMS,isomer #5	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2949.0	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,2TMS,isomer #6	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2943.4	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,3TMS,isomer #1	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2950.5	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,3TMS,isomer #2	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2960.4	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,3TMS,isomer #3	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2932.8	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,3TMS,isomer #4	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2925.7	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,4TMS,isomer #1	C=CC(C#CC#CCCCC(=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	2901.9	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,1TBDMS,isomer #1	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3178.5	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,1TBDMS,isomer #2	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3167.8	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,1TBDMS,isomer #3	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3158.8	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,1TBDMS,isomer #4	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3166.8	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,2TBDMS,isomer #1	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3390.7	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,2TBDMS,isomer #2	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3376.4	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,2TBDMS,isomer #3	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3387.4	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,2TBDMS,isomer #4	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3375.3	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,2TBDMS,isomer #5	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3381.7	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,2TBDMS,isomer #6	C=CC(C#CC#CCCCC(=O)OC)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3373.7	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,3TBDMS,isomer #1	C=CC(C#CC#CCCCC(=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	3598.3	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,3TBDMS,isomer #2	C=CC(C#CC#CCCCC(=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	3612.2	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,3TBDMS,isomer #3	C=CC(C#CC#CCCCC(=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	3589.7	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,3TBDMS,isomer #4	C=CC(C#CC#CCCCC(=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	3572.6	Semi standard non polar	33892256
Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside,4TBDMS,isomer #1	C=CC(C#CC#CCCCC(=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	3802.5	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)-9-hydroxy-10-undecene-5,7-diynoate glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-5926000000-ec15a6e24d00f38bf492	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0006-3500149000-576339cf47326e27e381	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (R)-9-hydroxy-10-undecene-5,7-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)-9-hydroxy-10-undecene-5,7-diynoate glucoside 10V, Positive-QTOF	splash10-0pvr-0549000000-d05255ef1c8e557343d1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside 20V, Positive-QTOF	splash10-0a4i-1930000000-dd99e37afeda00228e32	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside 40V, Positive-QTOF	splash10-0532-4910000000-dedea77df56c45408aa7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside 10V, Negative-QTOF	splash10-066r-0349000000-41272dc10a56216375a0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside 20V, Negative-QTOF	splash10-0ab9-2954000000-67d22b57117beddb50bf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside 40V, Negative-QTOF	splash10-05fr-5940000000-c751fa56614982d9abaf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside 10V, Negative-QTOF	splash10-014r-0209000000-102e73bbde30e9972044	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside 20V, Negative-QTOF	splash10-082l-4902000000-f8b374ca34d311ba9ab7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside 40V, Negative-QTOF	splash10-014i-4900000000-da35af9259646fc17519	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside 10V, Positive-QTOF	splash10-0avr-0900000000-785c3da3617d2d5f526f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside 20V, Positive-QTOF	splash10-0gb9-0900000000-1a25ac5b21f2b41c4a6a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside 40V, Positive-QTOF	splash10-00or-2900000000-57436ac64cb12e53664c	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020731

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

131752976

PDB ID

Not Available

ChEBI ID

175740

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)-9-hydroxy-10-undecene-5,7-diynoate glucoside (HMDB0040895)

MOL for HMDB0040895 (Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside)

3D MOL for HMDB0040895 (Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside)

3D SDF for HMDB0040895 (Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside)

3D-SDF for HMDB0040895 (Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside)

PDB for HMDB0040895 (Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside)

3D PDB for HMDB0040895 (Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside)

SMILES for HMDB0040895 (Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside)

INCHI for HMDB0040895 (Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside)

Structure for HMDB0040895 (Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside)

3D Structure for HMDB0040895 (Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra