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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:54:48 UTC

Update Date

2022-03-07 02:54:40 UTC

HMDB ID

HMDB0035872

Secondary Accession Numbers

HMDB35872

Metabolite Identification

Common Name

Oleuropein

Description

Oleuropein is found in fruits. Oleuropein is a bitter principle of olives. Nutriceutical with antioxidant properties.Oleuropein is a chemical compound found in olive leaf from the olive tree (and leaves of privet) together with other closely related compounds such as 10-hydroxyoleuropein, ligstroside, and 10-hydroxyligstroside. All these compounds are tyrosol esters of elenolic acid that are further hydroxylated and glycosylated. Oleuropein and its metabolite hydroxytyrosol have powerful antioxidant activity both in vivo and in vitro and give extra-virgin olive oil its bitter, pungent taste. Oleuropein preparations have been claimed to strengthen the immune system

Structure

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


  Mrv1652309272007282D          

 39 41  0  0  1  0            999 V2000
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    6.2760   -8.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5490   -7.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608   -9.2089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8027   -7.9653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8086   -8.8083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9852   -7.5439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3664   -7.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7146   -7.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 34 33  1  0  0  0  0
 39 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END

HMDB0035872
     RDKit          3D
Oleuropein
 70 72  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309272007282D          

 39 41  0  0  1  0            999 V2000
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 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 35 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 16 22  1  1  0  0  0
 23 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 37 21  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 29 27  1  0  0  0  0
 31 28  2  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 33 30  2  0  0  0  0
 32 31  1  0  0  0  0
 34 32  2  0  0  0  0
 38 32  1  0  0  0  0
 34 33  1  0  0  0  0
 39 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035872

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C/C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1

> <INCHI_KEY>
RFWGABANNQMHMZ-ZCHJGGQASA-N

> <FORMULA>
C25H32O13

> <MOLECULAR_WEIGHT>
540.518

> <EXACT_MASS>
540.18429109

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.122104292291795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.11127575566666788

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.094314391043516

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.284206390735173

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
201.67

> <JCHEM_REFRACTIVITY>
128.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oleuropein

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035872
     RDKit          3D
Oleuropein
 70 72  0  0  0  0  0  0  0  0999 V2000
   -1.4386   -3.0264   -1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -2.2358   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -0.9802   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -0.1702    1.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7113    0.1435    1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -0.2855    2.2759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3511   -1.1611    2.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5580   -0.5342    1.8089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4206   -1.4092    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6462   -0.8106    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3412    0.7886    1.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5832    1.3530    0.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681    1.7319    2.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9105    2.7035    1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843    0.9478    3.0207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4773    0.5917    4.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444    1.0543    1.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    1.7459   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    1.0623   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    1.8187   -2.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    3.0858   -2.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    1.1992   -3.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    1.9553   -4.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -0.4168   -1.3460 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6858   -0.8002   -1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.6744   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -0.2783    0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -1.0336   -1.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400   -0.9636   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    0.4384   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491    0.5519    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    0.4202    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    0.5326    2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3604    0.7710    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5603    0.8746    2.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    0.9045    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703    1.1432   -0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0890    0.7892   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -3.9122   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -2.5943   -2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605   -3.5569   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -2.6299    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -0.7124    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759   -0.7985    2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1405   -0.3222    2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8816   -1.6491   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235   -2.3864    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2903   -0.9937    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925    0.6311    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4503    2.0255    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4664    2.2296    2.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240    2.4536    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    1.5532    3.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807   -0.3034    4.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    2.8139   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392    2.5155   -5.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    1.2419   -5.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927    2.6198   -5.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -0.6343   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -1.7673   -2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884   -0.0638   -2.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -1.6768   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -1.3658   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301    1.0539   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.9022    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649    0.2354    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378    0.4268    3.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4518    1.0444    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3899    1.2392   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650    0.8961   -1.6916 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
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 24  3  1  0
 38 31  1  0
 15  6  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  1
  6 44  1  1
  8 45  1  1
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  6
 12 50  1  0
 13 51  1  1
 14 52  1  0
 15 53  1  1
 16 54  1  0
 18 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  6
 25 60  1  0
 25 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 32 66  1  0
 33 67  1  0
 35 68  1  0
 37 69  1  0
 38 70  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      11.704 -14.849   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.715 -16.423   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.358 -14.101   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.380 -17.190   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.965 -14.869   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.976 -16.442   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.039 -14.082   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.061 -17.171   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      10.391 -18.764   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.641 -17.209   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.619 -14.120   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.284 -14.887   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.401 -13.307   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.401 -11.767   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.720 -14.101   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.771 -10.993   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.090 -13.327   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.090 -11.787   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.460 -11.013   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.460  -9.473   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      19.779 -11.807   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      17.090 -10.247   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      14.451 -10.199   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.742  -7.863   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.423  -8.608   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.104  -7.814   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.751  -8.566   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.122 -10.069   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.414  -7.802   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.129  -8.553   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.719 -10.878   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.382 -10.056   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.734  -7.731   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.390  -8.541   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.081 -10.973   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.053  -9.383   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.779 -13.347   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.038 -10.866   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.053  -7.718   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    4    8                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6    9                                                  
CONECT    5    3    6   11                                                  
CONECT    6    4    5   10                                                  
CONECT    7    1   13                                                       
CONECT    8    2                                                            
CONECT    9    4                                                            
CONECT   10    6                                                            
CONECT   11    5   12                                                       
CONECT   12   11                                                            
CONECT   13    7   14   15                                                  
CONECT   14   13   16   35                                                  
CONECT   15   13   17                                                       
CONECT   16   14   18   22   23                                             
CONECT   17   15   18                                                       
CONECT   18   16   17   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   37                                                       
CONECT   22   16                                                            
CONECT   23   16   25                                                       
CONECT   24   25                                                            
CONECT   25   23   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   29                                                       
CONECT   28   31   30                                                       
CONECT   29   27   30                                                       
CONECT   30   28   29   33                                                  
CONECT   31   28   32                                                       
CONECT   32   31   34   38                                                  
CONECT   33   30   34                                                       
CONECT   34   32   33   39                                                  
CONECT   35   14   36                                                       
CONECT   36   35                                                            
CONECT   37   21                                                            
CONECT   38   32                                                            
CONECT   39   34                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

COMPND    HMDB0035872
HETATM    1  C1  UNL     1      -1.439  -3.026  -1.358  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.611  -2.236  -0.142  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.182  -0.980  -0.202  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.352  -0.170   1.025  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.711   0.143   1.108  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.301  -0.285   2.276  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.351  -1.161   2.030  1.00  0.00           O  
HETATM    8  C6  UNL     1      -5.558  -0.534   1.809  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.421  -1.409   0.914  1.00  0.00           C  
HETATM   10  O3  UNL     1      -7.646  -0.811   0.668  1.00  0.00           O  
HETATM   11  C8  UNL     1      -5.341   0.789   1.095  1.00  0.00           C  
HETATM   12  O4  UNL     1      -6.583   1.353   0.769  1.00  0.00           O  
HETATM   13  C9  UNL     1      -4.668   1.732   2.060  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.910   2.704   1.397  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.784   0.948   3.021  1.00  0.00           C  
HETATM   16  O6  UNL     1      -4.477   0.592   4.180  1.00  0.00           O  
HETATM   17  O7  UNL     1      -0.644   1.054   1.031  1.00  0.00           O  
HETATM   18  C11 UNL     1      -0.662   1.746  -0.174  1.00  0.00           C  
HETATM   19  C12 UNL     1      -0.647   1.062  -1.304  1.00  0.00           C  
HETATM   20  C13 UNL     1      -0.670   1.819  -2.536  1.00  0.00           C  
HETATM   21  O8  UNL     1      -0.691   3.086  -2.563  1.00  0.00           O  
HETATM   22  O9  UNL     1      -0.672   1.199  -3.771  1.00  0.00           O  
HETATM   23  C14 UNL     1      -0.696   1.955  -4.981  1.00  0.00           C  
HETATM   24  C15 UNL     1      -0.597  -0.417  -1.346  1.00  0.00           C  
HETATM   25  C16 UNL     1       0.686  -0.800  -1.922  1.00  0.00           C  
HETATM   26  C17 UNL     1       1.897  -0.674  -1.086  1.00  0.00           C  
HETATM   27  O10 UNL     1       1.913  -0.278   0.080  1.00  0.00           O  
HETATM   28  O11 UNL     1       3.108  -1.034  -1.669  1.00  0.00           O  
HETATM   29  C18 UNL     1       4.340  -0.964  -0.994  1.00  0.00           C  
HETATM   30  C19 UNL     1       4.666   0.438  -0.564  1.00  0.00           C  
HETATM   31  C20 UNL     1       5.949   0.552   0.144  1.00  0.00           C  
HETATM   32  C21 UNL     1       5.998   0.420   1.520  1.00  0.00           C  
HETATM   33  C22 UNL     1       7.218   0.533   2.133  1.00  0.00           C  
HETATM   34  C23 UNL     1       8.360   0.771   1.386  1.00  0.00           C  
HETATM   35  O12 UNL     1       9.560   0.875   2.059  1.00  0.00           O  
HETATM   36  C24 UNL     1       8.328   0.905   0.014  1.00  0.00           C  
HETATM   37  O13 UNL     1       9.470   1.143  -0.736  1.00  0.00           O  
HETATM   38  C25 UNL     1       7.089   0.789  -0.597  1.00  0.00           C  
HETATM   39  H1  UNL     1      -2.151  -3.912  -1.234  1.00  0.00           H  
HETATM   40  H2  UNL     1      -1.768  -2.594  -2.301  1.00  0.00           H  
HETATM   41  H3  UNL     1      -0.460  -3.557  -1.421  1.00  0.00           H  
HETATM   42  H4  UNL     1      -2.066  -2.630   0.789  1.00  0.00           H  
HETATM   43  H5  UNL     1      -1.008  -0.712   1.930  1.00  0.00           H  
HETATM   44  H6  UNL     1      -2.576  -0.798   2.927  1.00  0.00           H  
HETATM   45  H7  UNL     1      -6.140  -0.322   2.709  1.00  0.00           H  
HETATM   46  H8  UNL     1      -5.882  -1.649  -0.036  1.00  0.00           H  
HETATM   47  H9  UNL     1      -6.623  -2.386   1.405  1.00  0.00           H  
HETATM   48  H10 UNL     1      -8.290  -0.994   1.398  1.00  0.00           H  
HETATM   49  H11 UNL     1      -4.793   0.631   0.164  1.00  0.00           H  
HETATM   50  H12 UNL     1      -6.450   2.025   0.066  1.00  0.00           H  
HETATM   51  H13 UNL     1      -5.466   2.230   2.674  1.00  0.00           H  
HETATM   52  H14 UNL     1      -3.824   2.454   0.446  1.00  0.00           H  
HETATM   53  H15 UNL     1      -2.908   1.553   3.266  1.00  0.00           H  
HETATM   54  H16 UNL     1      -4.181  -0.303   4.491  1.00  0.00           H  
HETATM   55  H17 UNL     1      -0.687   2.814  -0.164  1.00  0.00           H  
HETATM   56  H18 UNL     1       0.239   2.516  -5.132  1.00  0.00           H  
HETATM   57  H19 UNL     1      -0.800   1.242  -5.829  1.00  0.00           H  
HETATM   58  H20 UNL     1      -1.593   2.620  -5.012  1.00  0.00           H  
HETATM   59  H21 UNL     1      -1.341  -0.634  -2.207  1.00  0.00           H  
HETATM   60  H22 UNL     1       0.681  -1.767  -2.505  1.00  0.00           H  
HETATM   61  H23 UNL     1       0.888  -0.064  -2.739  1.00  0.00           H  
HETATM   62  H24 UNL     1       4.286  -1.677  -0.150  1.00  0.00           H  
HETATM   63  H25 UNL     1       5.107  -1.366  -1.687  1.00  0.00           H  
HETATM   64  H26 UNL     1       4.730   1.054  -1.487  1.00  0.00           H  
HETATM   65  H27 UNL     1       3.900   0.902   0.062  1.00  0.00           H  
HETATM   66  H28 UNL     1       5.065   0.235   2.033  1.00  0.00           H  
HETATM   67  H29 UNL     1       7.238   0.427   3.211  1.00  0.00           H  
HETATM   68  H30 UNL     1      10.452   1.044   1.635  1.00  0.00           H  
HETATM   69  H31 UNL     1      10.390   1.239  -0.386  1.00  0.00           H  
HETATM   70  H32 UNL     1       7.065   0.896  -1.692  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3   42
CONECT    3    4   24
CONECT    4    5   17   43
CONECT    5    6
CONECT    6    7   15   44
CONECT    7    8
CONECT    8    9   11   45
CONECT    9   10   46   47
CONECT   10   48
CONECT   11   12   13   49
CONECT   12   50
CONECT   13   14   15   51
CONECT   14   52
CONECT   15   16   53
CONECT   16   54
CONECT   17   18
CONECT   18   19   19   55
CONECT   19   20   24
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   56   57   58
CONECT   24   25   59
CONECT   25   26   60   61
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   62   63
CONECT   30   31   64   65
CONECT   31   32   32   38
CONECT   32   33   66
CONECT   33   34   34   67
CONECT   34   35   36
CONECT   35   68
CONECT   36   37   38   38
CONECT   37   69
CONECT   38   70
END

HMDB0035872
     RDKit          3D
Oleuropein
 70 72  0  0  0  0  0  0  0  0999 V2000
   -1.4386   -3.0264   -1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106   -2.2358   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -0.9802   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -0.1702    1.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7113    0.1435    1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -0.2855    2.2759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3511   -1.1611    2.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5580   -0.5342    1.8089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4206   -1.4092    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6462   -0.8106    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3412    0.7886    1.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5832    1.3530    0.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681    1.7319    2.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9105    2.7035    1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843    0.9478    3.0207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4773    0.5917    4.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444    1.0543    1.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    1.7459   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    1.0623   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    1.8187   -2.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    3.0858   -2.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    1.1992   -3.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    1.9553   -4.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -0.4168   -1.3460 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6858   -0.8002   -1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.6744   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -0.2783    0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -1.0336   -1.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400   -0.9636   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    0.4384   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491    0.5519    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    0.4202    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    0.5326    2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3604    0.7710    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5603    0.8746    2.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    0.9045    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703    1.1432   -0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0890    0.7892   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -3.9122   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -2.5943   -2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605   -3.5569   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -2.6299    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -0.7124    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759   -0.7985    2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1405   -0.3222    2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8816   -1.6491   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235   -2.3864    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2903   -0.9937    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7925    0.6311    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4503    2.0255    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4664    2.2296    2.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240    2.4536    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076    1.5532    3.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807   -0.3034    4.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    2.8139   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392    2.5155   -5.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    1.2419   -5.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927    2.6198   -5.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -0.6343   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -1.7673   -2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884   -0.0638   -2.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -1.6768   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -1.3658   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301    1.0539   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.9022    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649    0.2354    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378    0.4268    3.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4518    1.0444    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3899    1.2392   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650    0.8961   -1.6916 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
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 24  3  1  0
 38 31  1  0
 15  6  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  1
  6 44  1  1
  8 45  1  1
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  6
 12 50  1  0
 13 51  1  1
 14 52  1  0
 15 53  1  1
 16 54  1  0
 18 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  6
 25 60  1  0
 25 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 32 66  1  0
 33 67  1  0
 35 68  1  0
 37 69  1  0
 38 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)ethyl (2S-(2alpha,3E,4beta))-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetate	ChEBI
[2S-(2alpha,3E,4beta)]-3-Ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid 2-(3,4-dihydroxyphenyl)ethyl ester	ChEBI
2-(3,4-Dihydroxyphenyl)ethyl (2S-(2a,3E,4b))-3-ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetate	Generator
2-(3,4-Dihydroxyphenyl)ethyl (2S-(2a,3E,4b))-3-ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid	Generator
2-(3,4-Dihydroxyphenyl)ethyl (2S-(2alpha,3E,4beta))-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid	Generator
2-(3,4-Dihydroxyphenyl)ethyl (2S-(2α,3E,4β))-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetate	Generator
2-(3,4-Dihydroxyphenyl)ethyl (2S-(2α,3E,4β))-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid	Generator
[2S-(2a,3E,4b)]-3-Ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetate 2-(3,4-dihydroxyphenyl)ethyl ester	Generator
[2S-(2a,3E,4b)]-3-Ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid 2-(3,4-dihydroxyphenyl)ethyl ester	Generator
[2S-(2alpha,3E,4beta)]-3-Ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetate 2-(3,4-dihydroxyphenyl)ethyl ester	Generator
[2S-(2Α,3E,4β)]-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetate 2-(3,4-dihydroxyphenyl)ethyl ester	Generator
[2S-(2Α,3E,4β)]-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetic acid 2-(3,4-dihydroxyphenyl)ethyl ester	Generator
Methyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid	HMDB
Oleoeuropein	HMDB
Oleoeuropeine	HMDB
Oleuropeine	HMDB
Opiace	HMDB

Chemical Formula

C₂₅H₃₂O₁₃

Average Molecular Weight

540.518

Monoisotopic Molecular Weight

540.18429109

IUPAC Name

methyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

oleuropein

CAS Registry Number

32619-42-4

SMILES

[H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C/C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC

InChI Identifier

InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1

InChI Key

RFWGABANNQMHMZ-ZCHJGGQASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Melleolides and analogues

Alternative Parents

Substituents

Melleolide-skeleton
P-methoxybenzoic acid or derivatives
O-hydroxybenzoic acid ester
Salicylic acid or derivatives
Benzoate ester
3-halobenzoic acid or derivatives
Methoxyphenol
Halobenzoic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Methoxybenzene
M-cresol
Anisole
4-chlorophenol
4-halophenol
Phenoxy compound
Phenol ether
Chlorobenzene
Halobenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Toluene
Phenol
Benzenoid
Aryl chloride
Monocyclic benzene moiety
Aryl halide
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Cyclobutanol
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Organohalogen compound
Organochloride
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aldehyde
Carbonyl group
Organic oxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Bitter

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035872)

Source

Endogenous

Endogenous (HMDB: HMDB0035872)

Plant

Plant (HMDB: HMDB0035872)

Animal

Animal (HMDB: HMDB0035872)

Exogenous

Food

Food (HMDB: HMDB0035872)

Vegetable

Root vegetable

Rape (FooDB: FOOD00029)

Fruit vegetable

Olive (FooDB: FOOD00121)

Fat and oil

Olive oil (HMDB: HMDB0035872)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0035872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035872)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035872)

Lipid metabolism pathway (HMDB: HMDB0035872)

Cellular process

Cell signaling (HMDB: HMDB0035872)

Biochemical process

Lipid transport (HMDB: HMDB0035872)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	89 - 91 °C	Not Available
Boiling Point	772.86 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1734 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-0.865 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.73 g/L	ALOGPS
logP	0.63	ALOGPS
logP	0.11	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	128.22 m³·mol⁻¹	ChemAxon
Polarizability	54.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	225.153	30932474
DeepCCS	[M-H]-	223.307	30932474
DeepCCS	[M-2H]-	257.016	30932474
DeepCCS	[M+Na]+	230.814	30932474
AllCCS	[M+H]+	222.6	32859911
AllCCS	[M+H-H2O]+	221.1	32859911
AllCCS	[M+NH4]+	223.9	32859911
AllCCS	[M+Na]+	224.3	32859911
AllCCS	[M-H]-	212.9	32859911
AllCCS	[M+Na-2H]-	214.6	32859911
AllCCS	[M+HCOO]-	216.7	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.	5.56 minutes	32390414
Predicted by Siyang on May 30, 2022	11.4756 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.16 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	80.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2109.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	174.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	129.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	72.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	310.2 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	430.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	165.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	819.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	442.0 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	1014.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	250.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	318.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	293.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	248.7 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	94.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oleuropein	[H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C/C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC	5020.2	Standard polar	33892256
Oleuropein	[H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C/C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC	4016.5	Standard non polar	33892256
Oleuropein	[H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C/C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC	4277.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oleuropein,1TMS,isomer #1	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3975.6	Semi standard non polar	33892256
Oleuropein,1TMS,isomer #2	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3966.6	Semi standard non polar	33892256
Oleuropein,1TMS,isomer #3	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	3950.9	Semi standard non polar	33892256
Oleuropein,1TMS,isomer #4	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	3954.6	Semi standard non polar	33892256
Oleuropein,1TMS,isomer #5	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	3952.7	Semi standard non polar	33892256
Oleuropein,1TMS,isomer #6	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	3951.5	Semi standard non polar	33892256
Oleuropein,2TMS,isomer #1	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3907.4	Semi standard non polar	33892256
Oleuropein,2TMS,isomer #10	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	3909.1	Semi standard non polar	33892256
Oleuropein,2TMS,isomer #11	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	3891.6	Semi standard non polar	33892256
Oleuropein,2TMS,isomer #12	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	3880.3	Semi standard non polar	33892256
Oleuropein,2TMS,isomer #13	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	3890.5	Semi standard non polar	33892256
Oleuropein,2TMS,isomer #14	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	3877.0	Semi standard non polar	33892256
Oleuropein,2TMS,isomer #15	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	3883.0	Semi standard non polar	33892256
Oleuropein,2TMS,isomer #2	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3918.4	Semi standard non polar	33892256
Oleuropein,2TMS,isomer #3	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3918.0	Semi standard non polar	33892256
Oleuropein,2TMS,isomer #4	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3918.2	Semi standard non polar	33892256
Oleuropein,2TMS,isomer #5	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3955.8	Semi standard non polar	33892256
Oleuropein,2TMS,isomer #6	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3906.3	Semi standard non polar	33892256
Oleuropein,2TMS,isomer #7	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3914.3	Semi standard non polar	33892256
Oleuropein,2TMS,isomer #8	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3915.9	Semi standard non polar	33892256
Oleuropein,2TMS,isomer #9	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3917.1	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #1	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3885.4	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #10	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3904.7	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #11	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3886.5	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #12	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3886.9	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #13	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3869.2	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #14	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3887.0	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #15	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3868.5	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #16	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3882.7	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #17	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	3878.0	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #18	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	3865.2	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #19	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	3847.1	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #2	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3883.2	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #20	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	3842.8	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #3	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3865.9	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #4	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3900.4	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #5	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3885.3	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #6	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3865.7	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #7	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3916.2	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #8	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3876.7	Semi standard non polar	33892256
Oleuropein,3TMS,isomer #9	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3918.4	Semi standard non polar	33892256
Oleuropein,4TMS,isomer #1	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3856.7	Semi standard non polar	33892256
Oleuropein,4TMS,isomer #10	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3888.6	Semi standard non polar	33892256
Oleuropein,4TMS,isomer #11	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3857.9	Semi standard non polar	33892256
Oleuropein,4TMS,isomer #12	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3841.6	Semi standard non polar	33892256
Oleuropein,4TMS,isomer #13	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3840.2	Semi standard non polar	33892256
Oleuropein,4TMS,isomer #14	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O)=C1	3845.3	Semi standard non polar	33892256
Oleuropein,4TMS,isomer #15	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	3825.8	Semi standard non polar	33892256
Oleuropein,4TMS,isomer #2	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3834.7	Semi standard non polar	33892256
Oleuropein,4TMS,isomer #3	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3886.4	Semi standard non polar	33892256
Oleuropein,4TMS,isomer #4	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3837.6	Semi standard non polar	33892256
Oleuropein,4TMS,isomer #5	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3886.5	Semi standard non polar	33892256
Oleuropein,4TMS,isomer #6	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3869.3	Semi standard non polar	33892256
Oleuropein,4TMS,isomer #7	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C)=C1	3843.5	Semi standard non polar	33892256
Oleuropein,4TMS,isomer #8	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3895.8	Semi standard non polar	33892256
Oleuropein,4TMS,isomer #9	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3877.3	Semi standard non polar	33892256
Oleuropein,1TBDMS,isomer #1	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4189.0	Semi standard non polar	33892256
Oleuropein,1TBDMS,isomer #2	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4184.3	Semi standard non polar	33892256
Oleuropein,1TBDMS,isomer #3	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	4152.5	Semi standard non polar	33892256
Oleuropein,1TBDMS,isomer #4	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	4159.6	Semi standard non polar	33892256
Oleuropein,1TBDMS,isomer #5	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	4152.4	Semi standard non polar	33892256
Oleuropein,1TBDMS,isomer #6	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	4152.4	Semi standard non polar	33892256
Oleuropein,2TBDMS,isomer #1	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4338.6	Semi standard non polar	33892256
Oleuropein,2TBDMS,isomer #10	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	4297.9	Semi standard non polar	33892256
Oleuropein,2TBDMS,isomer #11	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	4282.2	Semi standard non polar	33892256
Oleuropein,2TBDMS,isomer #12	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	4285.9	Semi standard non polar	33892256
Oleuropein,2TBDMS,isomer #13	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	4275.0	Semi standard non polar	33892256
Oleuropein,2TBDMS,isomer #14	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	4268.6	Semi standard non polar	33892256
Oleuropein,2TBDMS,isomer #15	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	4274.4	Semi standard non polar	33892256
Oleuropein,2TBDMS,isomer #2	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4341.1	Semi standard non polar	33892256
Oleuropein,2TBDMS,isomer #3	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4332.3	Semi standard non polar	33892256
Oleuropein,2TBDMS,isomer #4	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4341.5	Semi standard non polar	33892256
Oleuropein,2TBDMS,isomer #5	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4364.5	Semi standard non polar	33892256
Oleuropein,2TBDMS,isomer #6	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4345.6	Semi standard non polar	33892256
Oleuropein,2TBDMS,isomer #7	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4347.2	Semi standard non polar	33892256
Oleuropein,2TBDMS,isomer #8	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4341.1	Semi standard non polar	33892256
Oleuropein,2TBDMS,isomer #9	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4349.6	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #1	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4489.5	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #10	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4504.7	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #11	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4501.0	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #12	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4493.9	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #13	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4501.7	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #14	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4481.8	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #15	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4478.9	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #16	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	4482.1	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #17	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	4419.3	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #18	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	4415.1	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #19	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	4398.9	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #2	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4479.3	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #20	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1	4378.4	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #3	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4486.8	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #4	C/C=C1/[C@H](O[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4501.9	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #5	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4466.7	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #6	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4463.3	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #7	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4505.4	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #8	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4467.7	Semi standard non polar	33892256
Oleuropein,3TBDMS,isomer #9	C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4498.2	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 - Oleuropein GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oleuropein GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oleuropein 10V, Negative-QTOF	splash10-000i-1114090000-6b4ddf5b1f3b8f051e71	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oleuropein 40V, Positive-QTOF	splash10-000i-0975100000-028132d2c5d55d03842d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oleuropein 10V, Positive-QTOF	splash10-000l-0946430000-707615e09cd9a7ba724f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oleuropein 20V, Positive-QTOF	splash10-000i-0934310000-1122a1474fa09e710ccb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oleuropein 40V, Negative-QTOF	splash10-0a4s-9700000000-1533162279d3134b5e36	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oleuropein 20V, Negative-QTOF	splash10-0571-5956010000-fe433caa659ea02cba9b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuropein 10V, Positive-QTOF	splash10-01y6-0947050000-fe6b2ee81a56cb1b8e1d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuropein 20V, Positive-QTOF	splash10-01p9-0914000000-ebc4ccd4930db18683ff	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuropein 40V, Positive-QTOF	splash10-000i-4911000000-01da81020729c6d75770	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuropein 10V, Negative-QTOF	splash10-002r-0519160000-5e0ff42cae7763aed8c2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuropein 20V, Negative-QTOF	splash10-024i-2639240000-4274f286bf8a921bdf9a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuropein 40V, Negative-QTOF	splash10-0006-6978020000-2325bc57f9af2f7b52d2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuropein 10V, Positive-QTOF	splash10-03fu-0529150000-1b17c33897db30f8dea8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuropein 20V, Positive-QTOF	splash10-02ar-0902110000-1138264146fe1f023c9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuropein 40V, Positive-QTOF	splash10-014r-3900100000-42885c25dc51f7cb73ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuropein 10V, Negative-QTOF	splash10-000i-0405190000-d3c32c17d150a4427fa7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuropein 20V, Negative-QTOF	splash10-0019-2907550000-188057c9cf39f45c0f82	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oleuropein 40V, Negative-QTOF	splash10-0072-5953730000-fa3e4c527ba0d09f857b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00003093

Chemspider ID

4444876

KEGG Compound ID

Not Available

BioCyc ID

CPD-17784

BiGG ID

Not Available

Wikipedia Link

Oleuropein

METLIN ID

Not Available

PubChem Compound

5281544

PDB ID

Not Available

ChEBI ID

7747

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1666971

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Medina E, Brenes M, Romero C, Garcia A, de Castro A: Main antimicrobial compounds in table olives. J Agric Food Chem. 2007 Nov 28;55(24):9817-23. Epub 2007 Oct 31. [PubMed:17970590 ]
Jemai H, Bouaziz M, Fki I, El Feki A, Sayadi S: Hypolipidimic and antioxidant activities of oleuropein and its hydrolysis derivative-rich extracts from Chemlali olive leaves. Chem Biol Interact. 2008 Nov 25;176(2-3):88-98. doi: 10.1016/j.cbi.2008.08.014. Epub 2008 Sep 7. [PubMed:18823963 ]
Zbidi H, Salido S, Altarejos J, Perez-Bonilla M, Bartegi A, Rosado JA, Salido GM: Olive tree wood phenolic compounds with human platelet antiaggregant properties. Blood Cells Mol Dis. 2009 May-Jun;42(3):279-85. doi: 10.1016/j.bcmd.2009.01.001. Epub 2009 Feb 4. [PubMed:19195914 ]
Jemai H, El Feki A, Sayadi S: Antidiabetic and antioxidant effects of hydroxytyrosol and oleuropein from olive leaves in alloxan-diabetic rats. J Agric Food Chem. 2009 Oct 14;57(19):8798-804. doi: 10.1021/jf901280r. [PubMed:19725535 ]
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 Oleuropein (HMDB0035872)

MOL for HMDB0035872 (Oleuropein)

3D MOL for HMDB0035872 (Oleuropein)

3D SDF for HMDB0035872 (Oleuropein)

3D-SDF for HMDB0035872 (Oleuropein)

PDB for HMDB0035872 (Oleuropein)

3D PDB for HMDB0035872 (Oleuropein)

SMILES for HMDB0035872 (Oleuropein)

INCHI for HMDB0035872 (Oleuropein)

Structure for HMDB0035872 (Oleuropein)

3D Structure for HMDB0035872 (Oleuropein)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra