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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:57 UTC

Update Date

2022-03-07 02:53:32 UTC

HMDB ID

HMDB0032960

Secondary Accession Numbers

HMDB32960

Metabolite Identification

Common Name

1-Octen-3-yl primeveroside

Description

1-Octen-3-yl primeveroside 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. Thus, 1-octen-3-yl primeveroside is considered to be a fatty acyl glycoside. Based on a literature review a small amount of articles have been published on 1-Octen-3-yl primeveroside.

Structure

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


  Mrv0541 05061306492D          

 29 30  0  0  0  0            999 V2000
    0.7145    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
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    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
    2.8579    4.9500    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
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    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
    9.2881    4.5375    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
   11.4315    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   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  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26  8  1  0  0  0  0
 26 18  1  0  0  0  0
 27  9  1  0  0  0  0
 27 18  1  0  0  0  0
 28 10  1  0  0  0  0
 28 19  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
M  END

HMDB0032960
     RDKit          3D
1-Octen-3-yl primeveroside
 63 64  0  0  0  0  0  0  0  0999 V2000
    5.4326    2.8787   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    1.8531   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308    1.4980    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    0.2938    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406   -0.8379   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -2.0233    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1310   -3.1333   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795   -2.6977   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    1.0435   -0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    1.6488   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    0.7430    0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    0.7464   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -0.0937    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811   -0.0213    0.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -0.7374    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020    0.0702    1.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9281   -0.5629    2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132   -1.7072    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5425   -1.1331    0.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618   -2.5778    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0348   -3.4384    1.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -1.8100   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010   -1.1133   -1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    2.1091   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865    2.5185    0.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940    3.1422   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    4.0254    0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588    2.4605   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    1.7518   -2.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    3.1089   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    3.5229    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    1.2157   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    2.2719    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931   -0.0510    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    0.5772    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816   -0.5123   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -1.0685   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -2.3709    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7500   -1.7496    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746   -3.3123   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106   -4.0836    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021   -3.5953   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144   -1.8730   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726   -2.3108   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    2.3887    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    0.2786   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -1.1446    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    0.2651    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -1.2109    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3972   -0.9008    3.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7008    0.1427    2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1455   -2.2947    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4521   -0.1556    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2760   -3.1573   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -3.7210    2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227   -2.5078   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4476   -0.1993   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    2.0046   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    2.2845    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    3.7288   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    4.0972    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    3.2886   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886    2.1484   -3.3870 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 10  1  0
 22 15  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
M  END


  Mrv0541 05061306492D          

 29 30  0  0  0  0            999 V2000
    0.7145    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
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    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
    2.8579    4.9500    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
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    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
    9.2881    4.5375    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
   11.4315    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   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  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26  8  1  0  0  0  0
 26 18  1  0  0  0  0
 27  9  1  0  0  0  0
 27 18  1  0  0  0  0
 28 10  1  0  0  0  0
 28 19  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032960

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O10/c1-3-5-6-7-10(4-2)28-19-17(25)15(23)14(22)12(29-19)9-27-18-16(24)13(21)11(20)8-26-18/h4,10-25H,2-3,5-9H2,1H3

> <INCHI_KEY>
VXNMHZVTDWLWRX-UHFFFAOYSA-N

> <FORMULA>
C19H34O10

> <MOLECULAR_WEIGHT>
422.4673

> <EXACT_MASS>
422.215197308

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.49216101712273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(oct-1-en-3-yloxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.42586017999999887

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.461741738716984

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.927849424525233

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
99.03389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(oct-1-en-3-yloxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032960
     RDKit          3D
1-Octen-3-yl primeveroside
 63 64  0  0  0  0  0  0  0  0999 V2000
    5.4326    2.8787   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    1.8531   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308    1.4980    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    0.2938    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406   -0.8379   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -2.0233    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1310   -3.1333   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795   -2.6977   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    1.0435   -0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    1.6488   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    0.7430    0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    0.7464   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -0.0937    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811   -0.0213    0.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -0.7374    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020    0.0702    1.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9281   -0.5629    2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132   -1.7072    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5425   -1.1331    0.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618   -2.5778    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0348   -3.4384    1.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -1.8100   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010   -1.1133   -1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    2.1091   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865    2.5185    0.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940    3.1422   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    4.0254    0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588    2.4605   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    1.7518   -2.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    3.1089   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    3.5229    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    1.2157   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    2.2719    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931   -0.0510    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    0.5772    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816   -0.5123   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -1.0685   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -2.3709    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7500   -1.7496    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746   -3.3123   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106   -4.0836    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021   -3.5953   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144   -1.8730   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726   -2.3108   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    2.3887    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    0.2786   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -1.1446    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    0.2651    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -1.2109    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3972   -0.9008    3.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7008    0.1427    2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1455   -2.2947    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4521   -0.1556    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2760   -3.1573   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -3.7210    2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227   -2.5078   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4476   -0.1993   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    2.0046   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    2.2845    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    3.7288   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    4.0972    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    3.2886   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886    2.1484   -3.3870 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 10  1  0
 22 15  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  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       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      21.339   6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      21.339   9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      18.672  10.780   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8   11   26                                                       
CONECT    9   12   27                                                       
CONECT   10    4    7   28                                                  
CONECT   11    8   13   20                                                  
CONECT   12    9   14   29                                                  
CONECT   13   11   16   21                                                  
CONECT   14   12   15   22                                                  
CONECT   15   14   17   23                                                  
CONECT   16   13   18   24                                                  
CONECT   17   15   19   25                                                  
CONECT   18   16   26   27                                                  
CONECT   19   17   28   29                                                  
CONECT   20   11                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26    8   18                                                       
CONECT   27    9   18                                                       
CONECT   28   10   19                                                       
CONECT   29   12   19                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0032960
HETATM    1  C1  UNL     1       5.433   2.879  -0.684  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.636   1.853  -0.851  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.531   1.498   0.081  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.033   0.294   0.895  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.341  -0.838  -0.064  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.834  -2.023   0.729  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.131  -3.133  -0.255  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.180  -2.698  -1.236  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.449   1.043  -0.642  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.249   1.649  -0.316  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.392   0.743   0.265  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.891   0.746  -0.199  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.821  -0.094   0.682  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.081  -0.021   0.124  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.033  -0.737   0.818  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.102   0.070   1.187  1.00  0.00           O  
HETATM   17  C13 UNL     1      -5.928  -0.563   2.102  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.613  -1.707   1.380  1.00  0.00           C  
HETATM   19  O5  UNL     1      -7.543  -1.133   0.506  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.662  -2.578   0.623  1.00  0.00           C  
HETATM   21  O6  UNL     1      -5.035  -3.438   1.530  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.602  -1.810  -0.113  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.201  -1.113  -1.169  1.00  0.00           O  
HETATM   24  C17 UNL     1      -1.531   2.109  -0.284  1.00  0.00           C  
HETATM   25  O8  UNL     1      -2.086   2.519   0.928  1.00  0.00           O  
HETATM   26  C18 UNL     1      -0.594   3.142  -0.865  1.00  0.00           C  
HETATM   27  O9  UNL     1      -0.274   4.025   0.164  1.00  0.00           O  
HETATM   28  C19 UNL     1       0.659   2.460  -1.421  1.00  0.00           C  
HETATM   29  O10 UNL     1       0.279   1.752  -2.530  1.00  0.00           O  
HETATM   30  H1  UNL     1       6.225   3.109  -1.379  1.00  0.00           H  
HETATM   31  H2  UNL     1       5.299   3.523   0.178  1.00  0.00           H  
HETATM   32  H3  UNL     1       4.779   1.216  -1.717  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.298   2.272   0.811  1.00  0.00           H  
HETATM   34  H5  UNL     1       3.193  -0.051   1.554  1.00  0.00           H  
HETATM   35  H6  UNL     1       4.893   0.577   1.510  1.00  0.00           H  
HETATM   36  H7  UNL     1       5.182  -0.512  -0.709  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.418  -1.069  -0.605  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.072  -2.371   1.463  1.00  0.00           H  
HETATM   39  H10 UNL     1       5.750  -1.750   1.281  1.00  0.00           H  
HETATM   40  H11 UNL     1       4.175  -3.312  -0.825  1.00  0.00           H  
HETATM   41  H12 UNL     1       5.411  -4.084   0.266  1.00  0.00           H  
HETATM   42  H13 UNL     1       6.802  -3.595  -1.474  1.00  0.00           H  
HETATM   43  H14 UNL     1       6.814  -1.873  -0.814  1.00  0.00           H  
HETATM   44  H15 UNL     1       5.773  -2.311  -2.182  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.511   2.389   0.501  1.00  0.00           H  
HETATM   46  H17 UNL     1      -0.947   0.279  -1.202  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.466  -1.145   0.581  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.831   0.265   1.716  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.523  -1.211   1.687  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.397  -0.901   3.015  1.00  0.00           H  
HETATM   51  H22 UNL     1      -6.701   0.143   2.421  1.00  0.00           H  
HETATM   52  H23 UNL     1      -7.145  -2.295   2.143  1.00  0.00           H  
HETATM   53  H24 UNL     1      -7.452  -0.156   0.443  1.00  0.00           H  
HETATM   54  H25 UNL     1      -6.276  -3.157  -0.121  1.00  0.00           H  
HETATM   55  H26 UNL     1      -5.654  -3.721   2.246  1.00  0.00           H  
HETATM   56  H27 UNL     1      -3.823  -2.508  -0.451  1.00  0.00           H  
HETATM   57  H28 UNL     1      -5.448  -0.199  -0.896  1.00  0.00           H  
HETATM   58  H29 UNL     1      -2.396   2.005  -0.991  1.00  0.00           H  
HETATM   59  H30 UNL     1      -1.547   2.284   1.710  1.00  0.00           H  
HETATM   60  H31 UNL     1      -1.106   3.729  -1.656  1.00  0.00           H  
HETATM   61  H32 UNL     1      -0.984   4.097   0.844  1.00  0.00           H  
HETATM   62  H33 UNL     1       1.365   3.289  -1.638  1.00  0.00           H  
HETATM   63  H34 UNL     1       0.589   2.148  -3.387  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3   32
CONECT    3    4    9   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8   42   43   44
CONECT    9   10
CONECT   10   11   28   45
CONECT   11   12
CONECT   12   13   24   46
CONECT   13   14   47   48
CONECT   14   15
CONECT   15   16   22   49
CONECT   16   17
CONECT   17   18   50   51
CONECT   18   19   20   52
CONECT   19   53
CONECT   20   21   22   54
CONECT   21   55
CONECT   22   23   56
CONECT   23   57
CONECT   24   25   26   58
CONECT   25   59
CONECT   26   27   28   60
CONECT   27   61
CONECT   28   29   62
CONECT   29   63
END

HMDB0032960
     RDKit          3D
1-Octen-3-yl primeveroside
 63 64  0  0  0  0  0  0  0  0999 V2000
    5.4326    2.8787   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    1.8531   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308    1.4980    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    0.2938    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406   -0.8379   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -2.0233    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1310   -3.1333   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795   -2.6977   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    1.0435   -0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    1.6488   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    0.7430    0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    0.7464   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -0.0937    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811   -0.0213    0.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -0.7374    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020    0.0702    1.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9281   -0.5629    2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6132   -1.7072    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5425   -1.1331    0.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618   -2.5778    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0348   -3.4384    1.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -1.8100   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010   -1.1133   -1.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    2.1091   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865    2.5185    0.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940    3.1422   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    4.0254    0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588    2.4605   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    1.7518   -2.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    3.1089   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    3.5229    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    1.2157   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    2.2719    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931   -0.0510    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    0.5772    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816   -0.5123   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -1.0685   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -2.3709    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7500   -1.7496    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746   -3.3123   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106   -4.0836    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021   -3.5953   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144   -1.8730   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726   -2.3108   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    2.3887    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    0.2786   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -1.1446    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    0.2651    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -1.2109    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3972   -0.9008    3.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7008    0.1427    2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1455   -2.2947    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4521   -0.1556    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2760   -3.1573   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -3.7210    2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227   -2.5078   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4476   -0.1993   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958    2.0046   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    2.2845    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    3.7288   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    4.0972    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    3.2886   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886    2.1484   -3.3870 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 10  1  0
 22 15  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(3R)-1-Octen-3-yl-beta-primeveroside	HMDB

Chemical Formula

C₁₉H₃₄O₁₀

Average Molecular Weight

422.4673

Monoisotopic Molecular Weight

422.215197308

IUPAC Name

2-(oct-1-en-3-yloxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

Traditional Name

2-(oct-1-en-3-yloxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

CAS Registry Number

209863-01-4

SMILES

CCCCCC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C

InChI Identifier

InChI=1S/C19H34O10/c1-3-5-6-7-10(4-2)28-19-17(25)15(23)14(22)12(29-19)9-27-18-16(24)13(21)11(20)8-26-18/h4,10-25H,2-3,5-9H2,1H3

InChI Key

VXNMHZVTDWLWRX-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
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032960)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032960)

Source

Endogenous

Endogenous (HMDB: HMDB0032960)

Plant

Plant (HMDB: HMDB0032960)

Animal

Animal (HMDB: HMDB0032960)

Exogenous

Food

Food (HMDB: HMDB0032960)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0032960)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032960)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032960)

Lipid metabolism pathway (HMDB: HMDB0032960)

Cellular process

Cell signaling (HMDB: HMDB0032960)

Biochemical process

Lipid transport (HMDB: HMDB0032960)

Role

Biological role

Energy source (HMDB: HMDB0032960)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032960)

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	19.4 g/L	ALOGPS
logP	-0.73	ALOGPS
logP	-0.43	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	99.03 m³·mol⁻¹	ChemAxon
Polarizability	44.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	196.782	31661259
DarkChem	[M-H]-	193.121	31661259
DeepCCS	[M+H]+	203.043	30932474
DeepCCS	[M-H]-	200.217	30932474
DeepCCS	[M-2H]-	235.569	30932474
DeepCCS	[M+Na]+	211.858	30932474
AllCCS	[M+H]+	204.8	32859911
AllCCS	[M+H-H2O]+	202.6	32859911
AllCCS	[M+NH4]+	206.8	32859911
AllCCS	[M+Na]+	207.3	32859911
AllCCS	[M-H]-	199.6	32859911
AllCCS	[M+Na-2H]-	200.4	32859911
AllCCS	[M+HCOO]-	201.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.23 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1644 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.84 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	153.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1949.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	199.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	100.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	94.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	341.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	461.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	358.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	817.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	362.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1140.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	259.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	281.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	382.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	248.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	34.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Octen-3-yl primeveroside	CCCCCC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C	2863.9	Standard polar	33892256
1-Octen-3-yl primeveroside	CCCCCC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C	3206.4	Standard non polar	33892256
1-Octen-3-yl primeveroside	CCCCCC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C	3132.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Octen-3-yl primeveroside,1TMS,isomer #1	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3261.7	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,1TMS,isomer #2	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3209.3	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,1TMS,isomer #3	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3241.4	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,1TMS,isomer #4	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3271.5	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,1TMS,isomer #5	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3237.9	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,1TMS,isomer #6	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3259.5	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TMS,isomer #1	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3202.0	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TMS,isomer #10	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3214.2	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TMS,isomer #11	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3165.7	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TMS,isomer #12	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3209.0	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TMS,isomer #13	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3209.6	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TMS,isomer #14	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3204.8	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TMS,isomer #15	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3194.8	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TMS,isomer #2	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3188.5	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TMS,isomer #3	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3224.2	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TMS,isomer #4	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3176.5	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TMS,isomer #5	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3213.8	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TMS,isomer #6	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3182.0	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TMS,isomer #7	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3171.3	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TMS,isomer #8	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3122.2	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TMS,isomer #9	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3165.1	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #1	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3164.5	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #10	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3090.8	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #11	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3090.4	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #12	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3044.1	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #13	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3091.0	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #14	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3038.0	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #15	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3052.2	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #16	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3026.2	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #17	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3089.2	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #18	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3101.7	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #19	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3082.2	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #2	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3090.5	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #20	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3118.0	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #3	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3041.1	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #4	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3088.8	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #5	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3133.7	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #6	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3086.4	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #7	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3130.0	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #8	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3098.8	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TMS,isomer #9	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3103.9	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TMS,isomer #1	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3101.9	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TMS,isomer #10	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3041.6	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TMS,isomer #11	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3002.7	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TMS,isomer #12	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3006.3	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TMS,isomer #13	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2993.0	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TMS,isomer #14	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2978.4	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TMS,isomer #15	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3033.8	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TMS,isomer #2	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3053.4	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TMS,isomer #3	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3094.0	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TMS,isomer #4	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2999.5	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TMS,isomer #5	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3003.4	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TMS,isomer #6	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2987.5	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TMS,isomer #7	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3059.4	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TMS,isomer #8	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3071.7	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TMS,isomer #9	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3047.9	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,5TMS,isomer #1	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3049.6	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,5TMS,isomer #2	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3027.0	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,5TMS,isomer #3	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3024.6	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,5TMS,isomer #4	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2990.2	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,5TMS,isomer #5	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3018.1	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,5TMS,isomer #6	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2990.9	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,6TMS,isomer #1	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2997.4	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,1TBDMS,isomer #1	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	3500.8	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,1TBDMS,isomer #2	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3449.1	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,1TBDMS,isomer #3	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3485.1	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,1TBDMS,isomer #4	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3508.4	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,1TBDMS,isomer #5	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3475.2	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,1TBDMS,isomer #6	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3505.3	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TBDMS,isomer #1	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3636.3	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TBDMS,isomer #10	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3649.7	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TBDMS,isomer #11	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3606.3	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TBDMS,isomer #12	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3645.7	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TBDMS,isomer #13	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3652.3	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TBDMS,isomer #14	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3663.8	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TBDMS,isomer #15	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3661.4	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TBDMS,isomer #2	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3645.0	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TBDMS,isomer #3	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3668.1	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TBDMS,isomer #4	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3623.0	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TBDMS,isomer #5	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3662.4	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TBDMS,isomer #6	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3631.7	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TBDMS,isomer #7	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3608.3	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TBDMS,isomer #8	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3574.0	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,2TBDMS,isomer #9	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3608.9	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #1	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3822.7	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #10	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3802.8	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #11	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3782.5	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #12	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3778.8	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #13	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3780.3	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #14	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3765.1	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #15	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3763.4	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #16	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3763.8	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #17	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O[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	3776.7	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #18	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O[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	3781.0	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #19	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O[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	3777.0	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #2	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3780.7	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #20	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O)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	3816.8	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #3	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3771.4	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #4	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3776.7	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #5	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3798.2	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #6	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3788.8	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #7	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3793.6	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #8	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3800.8	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,3TBDMS,isomer #9	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3803.6	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TBDMS,isomer #1	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3982.4	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TBDMS,isomer #10	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)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	3962.4	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TBDMS,isomer #11	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[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	3961.1	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TBDMS,isomer #12	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[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	3947.7	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TBDMS,isomer #13	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[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	3957.4	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TBDMS,isomer #14	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)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	3946.6	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TBDMS,isomer #15	C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O[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	3941.4	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TBDMS,isomer #2	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3983.2	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TBDMS,isomer #3	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3969.0	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TBDMS,isomer #4	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3949.3	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TBDMS,isomer #5	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3937.8	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TBDMS,isomer #6	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3945.2	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TBDMS,isomer #7	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[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	3980.9	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TBDMS,isomer #8	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[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	3969.8	Semi standard non polar	33892256
1-Octen-3-yl primeveroside,4TBDMS,isomer #9	C=CC(CCCCC)OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[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	3972.5	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 - 1-Octen-3-yl primeveroside GC-MS (Non-derivatized) - 70eV, Positive	splash10-114i-5679400000-ccb8bd0ff30800632936	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Octen-3-yl primeveroside GC-MS (3 TMS) - 70eV, Positive	splash10-0229-8422259000-6a85d1e18e36838d2540	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Octen-3-yl primeveroside GC-MS (TBDMS_4_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Octen-3-yl primeveroside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Octen-3-yl primeveroside GC-MS ("1-Octen-3-yl primeveroside,4TBDMS,#11" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Octen-3-yl primeveroside , negative-QTOF	splash10-0079-0490700000-2b2c3d02003205ed18e0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1-Octen-3-yl primeveroside , positive-QTOF	splash10-000e-6930300000-f9df3d639ac92c4e2f00	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl primeveroside 10V, Positive-QTOF	splash10-0729-0910500000-31cb229fa93538d6b578	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl primeveroside 20V, Positive-QTOF	splash10-01t9-2910000000-a93547b0fb0f178ff848	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl primeveroside 40V, Positive-QTOF	splash10-01t9-6900000000-53ff91d2b161ac02551f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl primeveroside 10V, Negative-QTOF	splash10-00fr-1920400000-dd18fba49a0fc2ef8c0a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl primeveroside 20V, Negative-QTOF	splash10-004i-1900000000-dd3772ee4fd4b98f75aa	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl primeveroside 40V, Negative-QTOF	splash10-004i-7900000000-14e5804e21d1ef6df3e1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl primeveroside 10V, Negative-QTOF	splash10-00di-1310900000-c3c624abb0ca34f339a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl primeveroside 20V, Negative-QTOF	splash10-054t-9834100000-3194c3c30d3d684afcd5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl primeveroside 40V, Negative-QTOF	splash10-00ke-9211000000-2068626db883a70f1f6b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl primeveroside 10V, Positive-QTOF	splash10-0759-8450900000-e5afa908ce9ed174815c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl primeveroside 20V, Positive-QTOF	splash10-05o0-9100000000-23727be6fe6f5e463921	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Octen-3-yl primeveroside 40V, Positive-QTOF	splash10-0aou-9300000000-8a933a3ae058b0159b09	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB010946

KNApSAcK ID

C00036345

Chemspider ID

22370001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24094121

PDB ID

Not Available

ChEBI ID

Not Available

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 1-Octen-3-yl primeveroside (HMDB0032960)

MOL for HMDB0032960 (1-Octen-3-yl primeveroside)

3D MOL for HMDB0032960 (1-Octen-3-yl primeveroside)

3D SDF for HMDB0032960 (1-Octen-3-yl primeveroside)

3D-SDF for HMDB0032960 (1-Octen-3-yl primeveroside)

PDB for HMDB0032960 (1-Octen-3-yl primeveroside)

3D PDB for HMDB0032960 (1-Octen-3-yl primeveroside)

SMILES for HMDB0032960 (1-Octen-3-yl primeveroside)

INCHI for HMDB0032960 (1-Octen-3-yl primeveroside)

Structure for HMDB0032960 (1-Octen-3-yl primeveroside)

3D Structure for HMDB0032960 (1-Octen-3-yl primeveroside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra