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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:28 UTC

Update Date

2022-03-07 02:52:56 UTC

HMDB ID

HMDB0031350

Secondary Accession Numbers

HMDB31350

Metabolite Identification

Common Name

Oleoside dimethyl ester

Description

Oleoside dimethyl ester belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on Oleoside dimethyl ester.

Structure

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

  Mrv0541 05061305532D          

 29 30  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 18 15  1  0  0  0  0
 19  6  1  0  0  0  0
 20 12  2  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  2  0  0  0  0
 25  2  1  0  0  0  0
 25 12  1  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 27  7  1  0  0  0  0
 27 17  1  0  0  0  0
 28 11  1  0  0  0  0
 28 18  1  0  0  0  0
 29 17  1  0  0  0  0
 29 18  1  0  0  0  0
M  END

HMDB0031350
     RDKit          3D
Oleoside dimethyl ester
 55 56  0  0  0  0  0  0  0  0999 V2000
    0.1867   -1.1717    1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -0.8222    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516    0.1221    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.9530   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    0.5924    0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119    0.4550   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -0.8584   -0.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -1.2949    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -2.7797   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -3.5520    0.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469   -0.5051    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8289   -1.2961   -0.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236    0.6909   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898    0.3883   -2.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    1.4124   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    1.8366    0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    2.2575    0.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    2.7200    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    1.9644   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    2.5927   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298    2.0086   -0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156    3.9418    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3896    4.5184    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626    0.5520   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -0.3574   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -1.7688   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -2.0609   -1.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -2.7083   -0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253   -4.0549   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.7536    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -1.8830    2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -0.2971    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -1.3901    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803    1.0588   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    0.7035   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -1.1552    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771   -3.1010    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -2.9859   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -3.7271   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004   -0.1536    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7021   -0.8366   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    1.4023   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064    0.8517   -2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    2.2509   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    2.5868    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    3.7861    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    5.5580   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711    4.5174    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258    3.9482   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674    0.5209   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060   -0.3826    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -0.0779   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -4.3594   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -4.6566   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   -4.2005   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 24  3  1  0
 15  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  4 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
M  END

  Mrv0541 05061305532D          

 29 30  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 18 15  1  0  0  0  0
 19  6  1  0  0  0  0
 20 12  2  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  2  0  0  0  0
 25  2  1  0  0  0  0
 25 12  1  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 27  7  1  0  0  0  0
 27 17  1  0  0  0  0
 28 11  1  0  0  0  0
 28 18  1  0  0  0  0
 29 17  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031350

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CC1\C(=C\C)C(OC2OC(CO)C(O)C(O)C2O)OC=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7,9,11,13-15,17-19,21-23H,5-6H2,1-3H3/b8-4-

> <INCHI_KEY>
KYVUMEGNMQDSHO-YWEYNIOJSA-N

> <FORMULA>
C18H26O11

> <MOLECULAR_WEIGHT>
418.3924

> <EXACT_MASS>
418.147511674

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.290440700299484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3Z)-3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.2947279233333333

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.206649151336707

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9408775563446685

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
161.20999999999998

> <JCHEM_REFRACTIVITY>
94.88879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031350
     RDKit          3D
Oleoside dimethyl ester
 55 56  0  0  0  0  0  0  0  0999 V2000
    0.1867   -1.1717    1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -0.8222    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516    0.1221    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.9530   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    0.5924    0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119    0.4550   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -0.8584   -0.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -1.2949    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -2.7797   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -3.5520    0.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469   -0.5051    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8289   -1.2961   -0.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236    0.6909   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898    0.3883   -2.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    1.4124   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    1.8366    0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    2.2575    0.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    2.7200    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    1.9644   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    2.5927   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298    2.0086   -0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156    3.9418    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3896    4.5184    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626    0.5520   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -0.3574   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -1.7688   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -2.0609   -1.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -2.7083   -0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253   -4.0549   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.7536    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -1.8830    2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -0.2971    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -1.3901    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803    1.0588   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    0.7035   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -1.1552    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771   -3.1010    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -2.9859   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -3.7271   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004   -0.1536    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7021   -0.8366   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    1.4023   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064    0.8517   -2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    2.2509   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    2.5868    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    3.7861    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    5.5580   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711    4.5174    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258    3.9482   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674    0.5209   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060   -0.3826    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -0.0779   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -4.3594   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -4.6566   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   -4.2005   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 24  3  1  0
 15  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  4 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  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   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4    1    8                                                       
CONECT    5    9   12                                                       
CONECT    6   11   19                                                       
CONECT    7   10   27                                                       
CONECT    8    4    9   17                                                  
CONECT    9    5    8   10                                                  
CONECT   10    7    9   16                                                  
CONECT   11    6   13   28                                                  
CONECT   12    5   20   25                                                  
CONECT   13   11   14   21                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   18   23                                                  
CONECT   16   10   24   26                                                  
CONECT   17    8   27   29                                                  
CONECT   18   15   28   29                                                  
CONECT   19    6                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25    2   12                                                       
CONECT   26    3   16                                                       
CONECT   27    7   17                                                       
CONECT   28   11   18                                                       
CONECT   29   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0031350
HETATM    1  C1  UNL     1       0.187  -1.172   1.835  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.082  -0.822   1.168  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.152   0.122   0.299  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.001   0.953  -0.128  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.208   0.592   0.326  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.212   0.455  -0.621  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.555  -0.858  -0.696  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.560  -1.295   0.113  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.830  -2.780  -0.018  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.739  -3.552   0.297  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.847  -0.505   0.014  1.00  0.00           C  
HETATM   12  O4  UNL     1       5.829  -1.296  -0.582  1.00  0.00           O  
HETATM   13  C9  UNL     1       4.624   0.691  -0.869  1.00  0.00           C  
HETATM   14  O5  UNL     1       4.590   0.388  -2.207  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.335   1.412  -0.460  1.00  0.00           C  
HETATM   16  O6  UNL     1       3.530   1.837   0.846  1.00  0.00           O  
HETATM   17  O7  UNL     1      -0.333   2.258   0.391  1.00  0.00           O  
HETATM   18  C11 UNL     1      -1.613   2.720   0.348  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.672   1.964  -0.006  1.00  0.00           C  
HETATM   20  C13 UNL     1      -3.971   2.593  -0.005  1.00  0.00           C  
HETATM   21  O8  UNL     1      -5.030   2.009  -0.313  1.00  0.00           O  
HETATM   22  O9  UNL     1      -4.116   3.942   0.354  1.00  0.00           O  
HETATM   23  C14 UNL     1      -5.390   4.518   0.344  1.00  0.00           C  
HETATM   24  C15 UNL     1      -2.463   0.552  -0.378  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.577  -0.357  -0.089  1.00  0.00           C  
HETATM   26  C17 UNL     1      -3.288  -1.769  -0.572  1.00  0.00           C  
HETATM   27  O10 UNL     1      -2.234  -2.061  -1.174  1.00  0.00           O  
HETATM   28  O11 UNL     1      -4.271  -2.708  -0.299  1.00  0.00           O  
HETATM   29  C18 UNL     1      -4.125  -4.055  -0.694  1.00  0.00           C  
HETATM   30  H1  UNL     1       0.884  -1.754   1.221  1.00  0.00           H  
HETATM   31  H2  UNL     1      -0.076  -1.883   2.684  1.00  0.00           H  
HETATM   32  H3  UNL     1       0.663  -0.297   2.365  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.003  -1.390   1.440  1.00  0.00           H  
HETATM   34  H5  UNL     1      -0.080   1.059  -1.237  1.00  0.00           H  
HETATM   35  H6  UNL     1       1.701   0.703  -1.602  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.207  -1.155   1.178  1.00  0.00           H  
HETATM   37  H8  UNL     1       4.677  -3.101   0.621  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.163  -2.986  -1.069  1.00  0.00           H  
HETATM   39  H10 UNL     1       2.155  -3.727  -0.498  1.00  0.00           H  
HETATM   40  H11 UNL     1       5.200  -0.154   0.982  1.00  0.00           H  
HETATM   41  H12 UNL     1       6.702  -0.837  -0.373  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.455   1.402  -0.690  1.00  0.00           H  
HETATM   43  H14 UNL     1       5.306   0.852  -2.709  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.249   2.251  -1.176  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.941   2.587   1.027  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.817   3.786   0.619  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.329   5.558  -0.057  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.771   4.517   1.398  1.00  0.00           H  
HETATM   49  H20 UNL     1      -6.126   3.948  -0.267  1.00  0.00           H  
HETATM   50  H21 UNL     1      -2.267   0.521  -1.495  1.00  0.00           H  
HETATM   51  H22 UNL     1      -3.806  -0.383   0.975  1.00  0.00           H  
HETATM   52  H23 UNL     1      -4.456  -0.078  -0.737  1.00  0.00           H  
HETATM   53  H24 UNL     1      -3.091  -4.359  -0.481  1.00  0.00           H  
HETATM   54  H25 UNL     1      -4.799  -4.657  -0.039  1.00  0.00           H  
HETATM   55  H26 UNL     1      -4.412  -4.200  -1.749  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   33
CONECT    3    4   24
CONECT    4    5   17   34
CONECT    5    6
CONECT    6    7   15   35
CONECT    7    8
CONECT    8    9   11   36
CONECT    9   10   37   38
CONECT   10   39
CONECT   11   12   13   40
CONECT   12   41
CONECT   13   14   15   42
CONECT   14   43
CONECT   15   16   44
CONECT   16   45
CONECT   17   18
CONECT   18   19   19   46
CONECT   19   20   24
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   47   48   49
CONECT   24   25   50
CONECT   25   26   51   52
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   53   54   55
END

HMDB0031350
     RDKit          3D
Oleoside dimethyl ester
 55 56  0  0  0  0  0  0  0  0999 V2000
    0.1867   -1.1717    1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -0.8222    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516    0.1221    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.9530   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    0.5924    0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119    0.4550   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -0.8584   -0.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -1.2949    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -2.7797   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -3.5520    0.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469   -0.5051    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8289   -1.2961   -0.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236    0.6909   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898    0.3883   -2.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    1.4124   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    1.8366    0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    2.2575    0.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    2.7200    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721    1.9644   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    2.5927   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298    2.0086   -0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156    3.9418    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3896    4.5184    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626    0.5520   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -0.3574   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -1.7688   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -2.0609   -1.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -2.7083   -0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253   -4.0549   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.7536    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -1.8830    2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -0.2971    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -1.3901    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803    1.0588   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    0.7035   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -1.1552    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771   -3.1010    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -2.9859   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -3.7271   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004   -0.1536    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7021   -0.8366   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    1.4023   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064    0.8517   -2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    2.2509   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    2.5868    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    3.7861    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    5.5580   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711    4.5174    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258    3.9482   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674    0.5209   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060   -0.3826    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -0.0779   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -4.3594   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -4.6566   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   -4.2005   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 24  3  1  0
 15  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  4 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(-)-Oleoside dimethyl ester	HMDB
Secologanoside 7-methyl ester	HMDB
Methyl 3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid	Generator

Chemical Formula

C₁₈H₂₆O₁₁

Average Molecular Weight

418.3924

Monoisotopic Molecular Weight

418.147511674

IUPAC Name

methyl (3Z)-3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

methyl (5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

CAS Registry Number

30164-95-5

SMILES

COC(=O)CC1\C(=C\C)C(OC2OC(CO)C(O)C(O)C2O)OC=C1C(=O)OC

InChI Identifier

InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7,9,11,13-15,17-19,21-23H,5-6H2,1-3H3/b8-4-

InChI Key

KYVUMEGNMQDSHO-YWEYNIOJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Glycosyl compound
Secoiridoid-skeleton
O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
Sugar acid
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Vinylogous ester
Enoate ester
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031350)

Source

Endogenous

Endogenous (HMDB: HMDB0031350)

Plant

Plant (HMDB: HMDB0031350)

Animal

Animal (HMDB: HMDB0031350)

Exogenous

Food

Food (HMDB: HMDB0031350)

Vegetable

Fruit vegetable

Olive (FooDB: FOOD00121)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0031350)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031350)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031350)

Lipid metabolism pathway (HMDB: HMDB0031350)

Cellular process

Cell signaling (HMDB: HMDB0031350)

Biochemical process

Lipid transport (HMDB: HMDB0031350)

Role

Biological role

Energy source (HMDB: HMDB0031350)

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	31240 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.17 g/L	ALOGPS
logP	-0.74	ALOGPS
logP	-1.3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	94.89 m³·mol⁻¹	ChemAxon
Polarizability	41.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.541	31661259
DarkChem	[M-H]-	189.118	31661259
DeepCCS	[M+H]+	199.321	30932474
DeepCCS	[M-H]-	196.964	30932474
DeepCCS	[M-2H]-	231.073	30932474
DeepCCS	[M+Na]+	206.572	30932474
AllCCS	[M+H]+	196.7	32859911
AllCCS	[M+H-H2O]+	194.4	32859911
AllCCS	[M+NH4]+	198.9	32859911
AllCCS	[M+Na]+	199.5	32859911
AllCCS	[M-H]-	194.1	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	195.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oleoside dimethyl ester	COC(=O)CC1\C(=C\C)C(OC2OC(CO)C(O)C(O)C2O)OC=C1C(=O)OC	3899.4	Standard polar	33892256
Oleoside dimethyl ester	COC(=O)CC1\C(=C\C)C(OC2OC(CO)C(O)C(O)C2O)OC=C1C(=O)OC	2844.1	Standard non polar	33892256
Oleoside dimethyl ester	COC(=O)CC1\C(=C\C)C(OC2OC(CO)C(O)C(O)C2O)OC=C1C(=O)OC	3094.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oleoside dimethyl ester,1TMS,isomer #1	C/C=C1\C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OC	2959.6	Semi standard non polar	33892256
Oleoside dimethyl ester,1TMS,isomer #2	C/C=C1\C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OC	2968.9	Semi standard non polar	33892256
Oleoside dimethyl ester,1TMS,isomer #3	C/C=C1\C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OC	2959.1	Semi standard non polar	33892256
Oleoside dimethyl ester,1TMS,isomer #4	C/C=C1\C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OC	2967.4	Semi standard non polar	33892256
Oleoside dimethyl ester,2TMS,isomer #1	C/C=C1\C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OC	2946.5	Semi standard non polar	33892256
Oleoside dimethyl ester,2TMS,isomer #2	C/C=C1\C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OC	2943.3	Semi standard non polar	33892256
Oleoside dimethyl ester,2TMS,isomer #3	C/C=C1\C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OC	2941.2	Semi standard non polar	33892256
Oleoside dimethyl ester,2TMS,isomer #4	C/C=C1\C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OC	2963.9	Semi standard non polar	33892256
Oleoside dimethyl ester,2TMS,isomer #5	C/C=C1\C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OC	2958.6	Semi standard non polar	33892256
Oleoside dimethyl ester,2TMS,isomer #6	C/C=C1\C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OC	2933.8	Semi standard non polar	33892256
Oleoside dimethyl ester,3TMS,isomer #1	C/C=C1\C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OC	2920.5	Semi standard non polar	33892256
Oleoside dimethyl ester,3TMS,isomer #2	C/C=C1\C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OC	2898.8	Semi standard non polar	33892256
Oleoside dimethyl ester,3TMS,isomer #3	C/C=C1\C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OC	2895.6	Semi standard non polar	33892256
Oleoside dimethyl ester,3TMS,isomer #4	C/C=C1\C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OC	2892.4	Semi standard non polar	33892256
Oleoside dimethyl ester,4TMS,isomer #1	C/C=C1\C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC=C(C(=O)OC)C1CC(=O)OC	2855.5	Semi standard non polar	33892256
Oleoside dimethyl ester,1TBDMS,isomer #1	C/C=C1\C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OC	3176.2	Semi standard non polar	33892256
Oleoside dimethyl ester,1TBDMS,isomer #2	C/C=C1\C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OC	3202.4	Semi standard non polar	33892256
Oleoside dimethyl ester,1TBDMS,isomer #3	C/C=C1\C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OC	3191.4	Semi standard non polar	33892256
Oleoside dimethyl ester,1TBDMS,isomer #4	C/C=C1\C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OC	3198.6	Semi standard non polar	33892256
Oleoside dimethyl ester,2TBDMS,isomer #1	C/C=C1\C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OC	3375.9	Semi standard non polar	33892256
Oleoside dimethyl ester,2TBDMS,isomer #2	C/C=C1\C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OC	3381.9	Semi standard non polar	33892256
Oleoside dimethyl ester,2TBDMS,isomer #3	C/C=C1\C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OC	3376.8	Semi standard non polar	33892256
Oleoside dimethyl ester,2TBDMS,isomer #4	C/C=C1\C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC=C(C(=O)OC)C1CC(=O)OC	3402.7	Semi standard non polar	33892256
Oleoside dimethyl ester,2TBDMS,isomer #5	C/C=C1\C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OC	3402.1	Semi standard non polar	33892256
Oleoside dimethyl ester,2TBDMS,isomer #6	C/C=C1\C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OC	3389.9	Semi standard non polar	33892256
Oleoside dimethyl ester,3TBDMS,isomer #1	C/C=C1\C(OC2OC(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)C2O)OC=C(C(=O)OC)C1CC(=O)OC	3591.3	Semi standard non polar	33892256
Oleoside dimethyl ester,3TBDMS,isomer #2	C/C=C1\C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OC	3574.5	Semi standard non polar	33892256
Oleoside dimethyl ester,3TBDMS,isomer #3	C/C=C1\C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OC	3578.5	Semi standard non polar	33892256
Oleoside dimethyl ester,3TBDMS,isomer #4	C/C=C1\C(OC2OC(CO)C(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)OC=C(C(=O)OC)C1CC(=O)OC	3580.3	Semi standard non polar	33892256
Oleoside dimethyl ester,4TBDMS,isomer #1	C/C=C1\C(OC2OC(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)C2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)C1CC(=O)OC	3790.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oleoside dimethyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kg9-6409200000-11262ee5471390675baa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleoside dimethyl ester GC-MS (3 TMS) - 70eV, Positive	splash10-01b9-2583059000-8e6b42abbe303bbf36e9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleoside dimethyl ester 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 - Oleoside dimethyl ester 10V, Positive-QTOF	splash10-07e0-0973300000-bb39fd472b5fe839723a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoside dimethyl ester 20V, Positive-QTOF	splash10-0bvr-0970000000-9bac481efae3abe54d22	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoside dimethyl ester 40V, Positive-QTOF	splash10-002k-4910000000-bcf786108b1a8bb4f119	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoside dimethyl ester 10V, Negative-QTOF	splash10-066r-1394400000-092f7553eb76dffcac0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoside dimethyl ester 20V, Negative-QTOF	splash10-074i-2493000000-22ed019237cec8cea682	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoside dimethyl ester 40V, Negative-QTOF	splash10-074l-5950000000-106277dbe29ec2075190	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoside dimethyl ester 10V, Negative-QTOF	splash10-014i-0595700000-b4e6e8a828a72063d900	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoside dimethyl ester 20V, Negative-QTOF	splash10-00or-1739100000-ad216f04d4472989ba2e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoside dimethyl ester 40V, Negative-QTOF	splash10-000w-2920000000-d49403b323fe52c4a0c6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoside dimethyl ester 10V, Positive-QTOF	splash10-052b-0970100000-7a8f3d442efadecc600c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoside dimethyl ester 20V, Positive-QTOF	splash10-069s-0930000000-f1ece553b991001d9e55	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleoside dimethyl ester 40V, Positive-QTOF	splash10-0002-4902000000-89359b8aaabebcf37f05	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)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB003414

KNApSAcK ID

C00033266

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

14038297

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1825801

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 Oleoside dimethyl ester (HMDB0031350)

MOL for HMDB0031350 (Oleoside dimethyl ester)

3D MOL for HMDB0031350 (Oleoside dimethyl ester)

3D SDF for HMDB0031350 (Oleoside dimethyl ester)

3D-SDF for HMDB0031350 (Oleoside dimethyl ester)

PDB for HMDB0031350 (Oleoside dimethyl ester)

3D PDB for HMDB0031350 (Oleoside dimethyl ester)

SMILES for HMDB0031350 (Oleoside dimethyl ester)

INCHI for HMDB0031350 (Oleoside dimethyl ester)

Structure for HMDB0031350 (Oleoside dimethyl ester)

3D Structure for HMDB0031350 (Oleoside dimethyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra