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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 02:10:10 UTC

Update Date

2021-09-24 02:10:10 UTC

HMDB ID

HMDB0303474

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2''-Methoxy-(R)-oleuropein

Description

methyl (3E)-4-{2-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate 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 very few articles have been published on methyl (3E)-4-{2-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate.

Structure

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


  Mrv0541 02241212022D          

 40 42  0  0  0  0            999 V2000
   -1.5395    1.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872    2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    2.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789    2.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280    3.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552    4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030    5.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753   -0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174    1.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815    2.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851    1.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3718   -2.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -2.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -3.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5132   -5.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    1.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7999   -1.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5132   -2.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2280   -2.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -3.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8328    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4 36  2  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  1  0  0  0  0
  7 37  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 11 21  1  0  0  0  0
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 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 34  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0303474
     RDKit          3D
2''-Methoxy-(R)-oleuropein
 74 76  0  0  0  0  0  0  0  0999 V2000
   -1.4354   -3.4773   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -2.4579   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9751    1.9985    0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8233    2.6242   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2553    3.9326    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1266    4.6193   -0.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1180    1.8534   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0457    2.1712    0.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8300    0.3672   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7205   -0.0312    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506    0.4032    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  6  1  0
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 37 72  1  0
 39 73  1  0
 40 74  1  0
M  END


  Mrv0541 02241212022D          

 40 42  0  0  0  0            999 V2000
   -1.5395    1.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5842    3.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    4.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    4.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821    1.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4 36  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 34  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303474

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(COC(=O)CC1\C(=C/C)C(OC2OC(CO)C(O)C(O)C2O)OC=C1C(=O)OC)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O14/c1-4-13-14(8-20(30)37-11-19(35-2)12-5-6-16(28)17(29)7-12)15(24(34)36-3)10-38-25(13)40-26-23(33)22(32)21(31)18(9-27)39-26/h4-7,10,14,18-19,21-23,25-29,31-33H,8-9,11H2,1-3H3/b13-4+

> <INCHI_KEY>
YZPLQRBBARLPFK-YIXHJXPBSA-N

> <FORMULA>
C26H34O14

> <MOLECULAR_WEIGHT>
570.5398

> <EXACT_MASS>
570.194855796

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
55.981441545701195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-0.1645938876666661

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.208945063569079

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.94023460677648

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998

> <JCHEM_REFRACTIVITY>
134.1769

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.02e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303474
     RDKit          3D
2''-Methoxy-(R)-oleuropein
 74 76  0  0  0  0  0  0  0  0999 V2000
   -1.4354   -3.4773   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -2.4579   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -1.3443    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -0.2686    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    0.5989   -0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834    0.7171    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751    1.9985    0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8233    2.6242   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2553    3.9326    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1266    4.6193   -0.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1180    1.8534   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0457    2.1712    0.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8300    0.3672   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6303   -0.2787   -1.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479    0.2721   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344   -0.9915   -1.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420    0.4950    1.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -0.1745    2.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371   -0.9722    1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853   -1.6642    2.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -1.5215    3.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -2.5161    1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -3.1823    2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490   -1.1457    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    0.1408   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    0.3291   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    0.1284   -1.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    0.6986    0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.9132    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430   -0.1860   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859   -0.6638   -1.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718   -2.0299   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573    0.2850    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7205   -0.0312    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506    0.4032    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5595    1.1526    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8928    1.6045    0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    1.4817   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3423    2.2386   -1.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799    1.0303   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -4.3738   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -3.1030   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -3.8694    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216   -2.6892   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   -0.6403    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963    0.0644    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3525    2.9366   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    4.5614    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8692    3.6723    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8482    5.0879   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4921    2.1863   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9641    1.9216    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8983   -0.0499    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4702   -0.5282   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763    0.9644   -1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680   -1.6848   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -0.0498    3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -2.4112    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -3.9156    2.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553   -3.6821    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -2.0199   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385    0.9991    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    0.0513   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295    1.3125    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    1.7951   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -1.0724    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996   -2.4596   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -2.4561   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -2.4449   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699   -0.6155    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684    0.1623    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4172    1.3474    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2994    2.5445   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219    1.3089   -1.8975 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  1  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 24  3  1  0
 40 33  1  0
 15  6  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  4 45  1  0
  6 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 34 70  1  0
 35 71  1  0
 37 72  1  0
 39 73  1  0
 40 74  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.874   2.412   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.523   3.808   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.057   3.944   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.706   5.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.241   5.473   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.892   6.866   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.010   8.129   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.659   9.524   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.447  -1.840   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.092  -2.622   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.344  -1.793   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.226  -0.287   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.654   0.398   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.339   2.278   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.339   4.013   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.892   2.792   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.561   2.022   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.561   0.482   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.892  -0.287   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.892  -1.827   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.561  -2.597   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.561  -4.136   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.892  -4.906   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.892  -6.445   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.226  -7.215   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.226  -8.754   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.558  -9.524   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.226   2.792   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.226   4.331   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.226  -2.597   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.226  -4.136   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.558  -4.906   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.892  -4.136   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.558  -6.445   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.892  -7.215   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.824   6.599   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.475   7.995   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.593   9.255   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.940   2.681   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.288   1.285   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   37                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14    1   13   15                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   16   18   28                                                  
CONECT   18   12   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   11   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   17   29                                                       
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   23   30   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   25   32   35                                                  
CONECT   35   34                                                            
CONECT   36    4   37                                                       
CONECT   37    7   36   38                                                  
CONECT   38   37                                                            
CONECT   39    3   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0303474
HETATM    1  C1  UNL     1      -1.435  -3.477  -0.738  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.341  -2.458  -0.144  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.846  -1.344   0.313  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.643  -0.269   0.919  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.209   0.599  -0.027  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.583   0.717   0.108  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.975   1.998   0.467  1.00  0.00           O  
HETATM    8  C6  UNL     1      -5.823   2.624  -0.404  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.255   3.933   0.274  1.00  0.00           C  
HETATM   10  O3  UNL     1      -7.127   4.619  -0.571  1.00  0.00           O  
HETATM   11  C8  UNL     1      -7.118   1.853  -0.632  1.00  0.00           C  
HETATM   12  O4  UNL     1      -8.046   2.171   0.327  1.00  0.00           O  
HETATM   13  C9  UNL     1      -6.830   0.367  -0.726  1.00  0.00           C  
HETATM   14  O5  UNL     1      -7.630  -0.279  -1.646  1.00  0.00           O  
HETATM   15  C10 UNL     1      -5.348   0.272  -1.117  1.00  0.00           C  
HETATM   16  O6  UNL     1      -5.034  -0.991  -1.542  1.00  0.00           O  
HETATM   17  O7  UNL     1      -1.842   0.495   1.847  1.00  0.00           O  
HETATM   18  C11 UNL     1      -0.720  -0.175   2.377  1.00  0.00           C  
HETATM   19  C12 UNL     1       0.037  -0.972   1.653  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.185  -1.664   2.183  1.00  0.00           C  
HETATM   21  O8  UNL     1       1.533  -1.522   3.410  1.00  0.00           O  
HETATM   22  O9  UNL     1       1.992  -2.516   1.458  1.00  0.00           O  
HETATM   23  C14 UNL     1       3.111  -3.182   2.020  1.00  0.00           C  
HETATM   24  C15 UNL     1      -0.349  -1.146   0.216  1.00  0.00           C  
HETATM   25  C16 UNL     1      -0.045   0.141  -0.490  1.00  0.00           C  
HETATM   26  C17 UNL     1       1.413   0.329  -0.611  1.00  0.00           C  
HETATM   27  O10 UNL     1       1.939   0.128  -1.763  1.00  0.00           O  
HETATM   28  O11 UNL     1       2.278   0.699   0.370  1.00  0.00           O  
HETATM   29  C18 UNL     1       3.633   0.913   0.344  1.00  0.00           C  
HETATM   30  C19 UNL     1       4.543  -0.186  -0.069  1.00  0.00           C  
HETATM   31  O12 UNL     1       4.386  -0.664  -1.351  1.00  0.00           O  
HETATM   32  C20 UNL     1       4.272  -2.030  -1.363  1.00  0.00           C  
HETATM   33  C21 UNL     1       5.957   0.285   0.007  1.00  0.00           C  
HETATM   34  C22 UNL     1       6.720  -0.031   1.095  1.00  0.00           C  
HETATM   35  C23 UNL     1       8.051   0.403   1.182  1.00  0.00           C  
HETATM   36  C24 UNL     1       8.559   1.153   0.144  1.00  0.00           C  
HETATM   37  O13 UNL     1       9.893   1.605   0.200  1.00  0.00           O  
HETATM   38  C25 UNL     1       7.800   1.482  -0.966  1.00  0.00           C  
HETATM   39  O14 UNL     1       8.342   2.239  -1.995  1.00  0.00           O  
HETATM   40  C26 UNL     1       6.480   1.030  -1.015  1.00  0.00           C  
HETATM   41  H1  UNL     1      -2.013  -4.374  -1.089  1.00  0.00           H  
HETATM   42  H2  UNL     1      -0.901  -3.103  -1.629  1.00  0.00           H  
HETATM   43  H3  UNL     1      -0.717  -3.869   0.029  1.00  0.00           H  
HETATM   44  H4  UNL     1      -3.422  -2.689  -0.111  1.00  0.00           H  
HETATM   45  H5  UNL     1      -3.494  -0.640   1.545  1.00  0.00           H  
HETATM   46  H6  UNL     1      -4.896   0.064   0.951  1.00  0.00           H  
HETATM   47  H7  UNL     1      -5.353   2.937  -1.359  1.00  0.00           H  
HETATM   48  H8  UNL     1      -5.392   4.561   0.526  1.00  0.00           H  
HETATM   49  H9  UNL     1      -6.869   3.672   1.185  1.00  0.00           H  
HETATM   50  H10 UNL     1      -7.848   5.088  -0.042  1.00  0.00           H  
HETATM   51  H11 UNL     1      -7.492   2.186  -1.625  1.00  0.00           H  
HETATM   52  H12 UNL     1      -8.964   1.922   0.034  1.00  0.00           H  
HETATM   53  H13 UNL     1      -6.898  -0.050   0.300  1.00  0.00           H  
HETATM   54  H14 UNL     1      -8.470  -0.528  -1.170  1.00  0.00           H  
HETATM   55  H15 UNL     1      -5.176   0.964  -1.982  1.00  0.00           H  
HETATM   56  H16 UNL     1      -5.668  -1.685  -1.229  1.00  0.00           H  
HETATM   57  H17 UNL     1      -0.436  -0.050   3.430  1.00  0.00           H  
HETATM   58  H18 UNL     1       3.742  -2.411   2.488  1.00  0.00           H  
HETATM   59  H19 UNL     1       2.736  -3.916   2.772  1.00  0.00           H  
HETATM   60  H20 UNL     1       3.655  -3.682   1.198  1.00  0.00           H  
HETATM   61  H21 UNL     1       0.138  -2.020  -0.248  1.00  0.00           H  
HETATM   62  H22 UNL     1      -0.539   0.999   0.020  1.00  0.00           H  
HETATM   63  H23 UNL     1      -0.504   0.051  -1.517  1.00  0.00           H  
HETATM   64  H24 UNL     1       4.030   1.312   1.330  1.00  0.00           H  
HETATM   65  H25 UNL     1       3.819   1.795  -0.348  1.00  0.00           H  
HETATM   66  H26 UNL     1       4.488  -1.072   0.629  1.00  0.00           H  
HETATM   67  H27 UNL     1       5.200  -2.460  -0.911  1.00  0.00           H  
HETATM   68  H28 UNL     1       3.411  -2.456  -0.845  1.00  0.00           H  
HETATM   69  H29 UNL     1       4.232  -2.445  -2.409  1.00  0.00           H  
HETATM   70  H30 UNL     1       6.370  -0.616   1.935  1.00  0.00           H  
HETATM   71  H31 UNL     1       8.668   0.162   2.034  1.00  0.00           H  
HETATM   72  H32 UNL     1      10.417   1.347   1.021  1.00  0.00           H  
HETATM   73  H33 UNL     1       9.299   2.544  -1.921  1.00  0.00           H  
HETATM   74  H34 UNL     1       5.922   1.309  -1.897  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3   44
CONECT    3    4   24
CONECT    4    5   17   45
CONECT    5    6
CONECT    6    7   15   46
CONECT    7    8
CONECT    8    9   11   47
CONECT    9   10   48   49
CONECT   10   50
CONECT   11   12   13   51
CONECT   12   52
CONECT   13   14   15   53
CONECT   14   54
CONECT   15   16   55
CONECT   16   56
CONECT   17   18
CONECT   18   19   19   57
CONECT   19   20   24
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   58   59   60
CONECT   24   25   61
CONECT   25   26   62   63
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   64   65
CONECT   30   31   33   66
CONECT   31   32
CONECT   32   67   68   69
CONECT   33   34   34   40
CONECT   34   35   70
CONECT   35   36   36   71
CONECT   36   37   38
CONECT   37   72
CONECT   38   39   40   40
CONECT   39   73
CONECT   40   74
END

HMDB0303474
     RDKit          3D
2''-Methoxy-(R)-oleuropein
 74 76  0  0  0  0  0  0  0  0999 V2000
   -1.4354   -3.4773   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -2.4579   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -1.3443    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -0.2686    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    0.5989   -0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5834    0.7171    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751    1.9985    0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8233    2.6242   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2553    3.9326    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1266    4.6193   -0.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1180    1.8534   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0457    2.1712    0.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8300    0.3672   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6303   -0.2787   -1.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479    0.2721   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344   -0.9915   -1.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420    0.4950    1.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -0.1745    2.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371   -0.9722    1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853   -1.6642    2.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -1.5215    3.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -2.5161    1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -3.1823    2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490   -1.1457    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    0.1408   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    0.3291   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    0.1284   -1.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    0.6986    0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.9132    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430   -0.1860   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859   -0.6638   -1.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718   -2.0299   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573    0.2850    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7205   -0.0312    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506    0.4032    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5595    1.1526    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8928    1.6045    0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    1.4817   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3423    2.2386   -1.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799    1.0303   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -4.3738   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -3.1030   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -3.8694    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216   -2.6892   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   -0.6403    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963    0.0644    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3525    2.9366   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    4.5614    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8692    3.6723    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8482    5.0879   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4921    2.1863   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9641    1.9216    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8983   -0.0499    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4702   -0.5282   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763    0.9644   -1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680   -1.6848   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -0.0498    3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -2.4112    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -3.9156    2.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553   -3.6821    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -2.0199   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385    0.9991    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    0.0513   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295    1.3125    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    1.7951   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -1.0724    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996   -2.4596   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -2.4561   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -2.4449   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699   -0.6155    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684    0.1623    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4172    1.3474    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2994    2.5445   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219    1.3089   -1.8975 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  1  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 24  3  1  0
 40 33  1  0
 15  6  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  4 45  1  0
  6 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 34 70  1  0
 35 71  1  0
 37 72  1  0
 39 73  1  0
 40 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl (3E)-4-{2-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid	Generator

Chemical Formula

C₂₆H₃₄O₁₄

Average Molecular Weight

570.5398

Monoisotopic Molecular Weight

570.194855796

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC(COC(=O)CC1\C(=C/C)C(OC2OC(CO)C(O)C(O)C2O)OC=C1C(=O)OC)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C26H34O14/c1-4-13-14(8-20(30)37-11-19(35-2)12-5-6-16(28)17(29)7-12)15(24(34)36-3)10-38-25(13)40-26-23(33)22(32)21(31)18(9-27)39-26/h4-7,10,14,18-19,21-23,25-29,31-33H,8-9,11H2,1-3H3/b13-4+

InChI Key

YZPLQRBBARLPFK-YIXHJXPBSA-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
O-glycosyl compound
Glycosyl compound
Secoiridoid-skeleton
Monoterpenoid
Aromatic monoterpenoid
Monocyclic monoterpenoid
Benzylether
Catechol
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Sugar acid
Oxane
Monocyclic benzene moiety
Monosaccharide
Dicarboxylic acid or derivatives
Benzenoid
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Organoheterocyclic compound
Ether
Acetal
Organooxygen compound
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.45	ALOGPS
logP	-0.16	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	134.18 m³·mol⁻¹	ChemAxon
Polarizability	55.98 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
AllCCS	[M+H]+	229.217	32859911
AllCCS	[M+H-H2O]+	227.91	32859911
AllCCS	[M+Na]+	230.725	32859911
AllCCS	[M+NH4]+	230.393	32859911
AllCCS	[M-H]-	219.721	32859911
AllCCS	[M+Na-2H]-	221.818	32859911
AllCCS	[M+HCOO]-	224.255	32859911
DeepCCS	[M+H]+	225.17	30932474
DeepCCS	[M-H]-	222.774	30932474
DeepCCS	[M-2H]-	255.658	30932474
DeepCCS	[M+Na]+	231.082	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Methoxy-(R)-oleuropein 10V, Positive-QTOF	splash10-07or-0916350000-7c040aab276f7f8c8b33	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Methoxy-(R)-oleuropein 20V, Positive-QTOF	splash10-014i-0913100000-17e5fadd3603733b85ef	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Methoxy-(R)-oleuropein 40V, Positive-QTOF	splash10-014j-2911000000-7cb849085d3e16349ba4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Methoxy-(R)-oleuropein 10V, Negative-QTOF	splash10-0ldr-1658890000-f828d07e5f20820c5f0b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Methoxy-(R)-oleuropein 20V, Negative-QTOF	splash10-0mvr-3958440000-1cd77c17aaaa0b33af75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Methoxy-(R)-oleuropein 40V, Negative-QTOF	splash10-0apl-6849010000-8bcde958de4d8effbfc4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Methoxy-(R)-oleuropein 10V, Positive-QTOF	splash10-0a6u-0369020000-1902726da9490b757de7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Methoxy-(R)-oleuropein 20V, Positive-QTOF	splash10-02di-0954000000-799d0b42de228be33591	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Methoxy-(R)-oleuropein 40V, Positive-QTOF	splash10-00kb-5900300000-22a1e697e86483622076	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Methoxy-(R)-oleuropein 10V, Negative-QTOF	splash10-004i-0129330000-94cc2199814b3f085547	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Methoxy-(R)-oleuropein 20V, Negative-QTOF	splash10-007n-0329220000-3f295ac61fadcd31c471	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-Methoxy-(R)-oleuropein 40V, Negative-QTOF	splash10-053b-3794120000-2ff9ca5e4b6044834aaa	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB014128

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2''-Methoxy-(R)-oleuropein (HMDB0303474)

MOL for HMDB0303474 (2''-Methoxy-(R)-oleuropein)

3D MOL for HMDB0303474 (2''-Methoxy-(R)-oleuropein)

3D SDF for HMDB0303474 (2''-Methoxy-(R)-oleuropein)

3D-SDF for HMDB0303474 (2''-Methoxy-(R)-oleuropein)

PDB for HMDB0303474 (2''-Methoxy-(R)-oleuropein)

3D PDB for HMDB0303474 (2''-Methoxy-(R)-oleuropein)

SMILES for HMDB0303474 (2''-Methoxy-(R)-oleuropein)

INCHI for HMDB0303474 (2''-Methoxy-(R)-oleuropein)

Structure for HMDB0303474 (2''-Methoxy-(R)-oleuropein)

3D Structure for HMDB0303474 (2''-Methoxy-(R)-oleuropein)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra