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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 02:06:41 UTC

Update Date

2021-09-24 02:06:41 UTC

HMDB ID

HMDB0303466

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Matairesinoside

Description

Matairesinoside is a member of the class of compounds known as lignan glycosides. Lignan glycosides are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Matairesinoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Matairesinoside can be found in safflower, which makes matairesinoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241214452D          

 37 40  0  0  0  0            999 V2000
   -2.1107   -1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -2.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759   -1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231   -1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062   -2.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309   -1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888   -1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638   -1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    0.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684   -0.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6263   -0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9118    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    0.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -1.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263   -0.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263    1.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    2.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 14 21  1  0  0  0  0
 13 22  1  0  0  0  0
 17 23  1  0  0  0  0
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 23 25  1  0  0  0  0
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 29 30  1  0  0  0  0
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 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

HMDB0303466
     RDKit          3D
Matairesinoside
 69 72  0  0  0  0  0  0  0  0999 V2000
    6.5642   -1.0532    2.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4038   -0.8973    1.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388   -0.8869    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799   -1.0259    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -1.0167   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -1.1702   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    0.0828   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    1.0232   -2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    2.3177   -1.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    2.3351   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    3.3430    0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0273    0.5689    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735    0.5995    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369    1.6915    1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    1.6311    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    0.4641    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5235   -0.3218   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2607    0.5717    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7379   -0.8050    2.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1113   -0.7227   -1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -0.7331   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0541   -0.5915   -0.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2249   -1.6789   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571   -1.8918   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -0.1685   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    1.0597   -2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    0.8458   -3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4166    0.2105   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4262   -0.6042    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 37 69  1  0
M  END

  Mrv0541 02241214452D          

 37 40  0  0  0  0            999 V2000
   -2.1107   -1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -2.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303466

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC2C(CC3=CC(OC)=C(O)C=C3)COC2=O)=CC=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O11/c1-33-19-9-13(3-5-17(19)28)7-15-12-35-25(32)16(15)8-14-4-6-18(20(10-14)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3

> <INCHI_KEY>
AAGCATAPYOEULE-UHFFFAOYSA-N

> <FORMULA>
C26H32O11

> <MOLECULAR_WEIGHT>
520.5257

> <EXACT_MASS>
520.194461866

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
53.252773314096046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.0237144176666668

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20218337858403

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.943502966590547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
164.37

> <JCHEM_REFRACTIVITY>
127.77879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303466
     RDKit          3D
Matairesinoside
 69 72  0  0  0  0  0  0  0  0999 V2000
    6.5642   -1.0532    2.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4038   -0.8973    1.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388   -0.8869    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799   -1.0259    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -1.0167   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -1.1702   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    0.0828   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    1.0232   -2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    2.3177   -1.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    2.3351   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    3.3430    0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.9549    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    0.5689    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735    0.5995    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369    1.6915    1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    1.6311    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    0.4641    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519    0.5326    0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235   -0.3218   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5496   -0.5416    0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2607    0.5717    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7087    0.1567    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7379   -0.8050    2.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616    1.7416    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2877    2.7221    0.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7973    1.4646   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9076    1.5641   -1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575    0.1454   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447   -0.7863   -1.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -0.6174    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -1.8013   -0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -2.9275   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -0.5531    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297   -0.8644   -2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113   -0.7227   -1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -0.7331   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0541   -0.5915   -0.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735   -2.0001    2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1106   -1.1306    3.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -0.2267    2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993   -1.1452    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -1.6789   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571   -1.8918   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -0.1685   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    1.0597   -2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    0.8458   -3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    0.9018    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -0.4601    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    1.2155    2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271    2.6119    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    2.5390    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1136   -1.3180   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8961    0.8872    2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3038    1.0240    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1951   -0.2005    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0123   -1.4723    2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1693    2.2553    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112    2.4240    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847    2.2569   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7502    1.3672   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166    0.2105   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3427   -1.3887   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -3.1873    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -3.7605   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -2.6386   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452   -1.4686    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3605   -0.8512   -3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7821   -0.6020   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262   -0.6042    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
  5 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 12  7  1  0
 33 14  1  0
 28 19  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 15 50  1  0
 16 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 32 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 37 69  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  C   UNK     0      -3.940  -3.577   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.703  -4.495   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.448  -3.602   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.910  -2.132   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.450  -2.117   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.992  -0.895   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.342  -0.862   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.012  -4.092   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.548  -0.895   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.882  -0.862   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.318  -2.229   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.858  -2.229   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.628  -0.895   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.858   0.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.318   0.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.652   0.471   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.192   0.471   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.962  -0.862   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.192  -2.196   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.652  -2.196   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.628   1.772   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.168  -0.895   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.962   1.805   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -10.502  -0.862   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.192   3.139   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.858   3.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.501  -0.125   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.835  -0.895   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.169  -0.125   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.169   1.415   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.835   2.185   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.501   1.415   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.835  -2.435   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.502  -0.895   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.502   2.185   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.835   3.725   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.501   4.495   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1    7                                                  
CONECT    6    4    9                                                       
CONECT    7    5   10                                                       
CONECT    8    3                                                            
CONECT    9    6   11   15                                                  
CONECT   10    7   16   20                                                  
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14    9                                                       
CONECT   16   10   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   10                                                       
CONECT   21   14   26                                                       
CONECT   22   13   27                                                       
CONECT   23   17   25                                                       
CONECT   24   18                                                            
CONECT   25   23                                                            
CONECT   26   21                                                            
CONECT   27   22   28   32                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   27                                                       
CONECT   33   28                                                            
CONECT   34   29                                                            
CONECT   35   30                                                            
CONECT   36   31   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0303466
HETATM    1  C1  UNL     1       6.564  -1.053   2.791  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.404  -0.897   1.671  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.839  -0.887   0.408  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.480  -1.026   0.238  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.907  -1.017  -1.017  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.456  -1.170  -1.151  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.659   0.083  -1.127  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.054   1.023  -2.260  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.666   2.318  -1.771  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.668   2.335  -0.390  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.532   3.343   0.343  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.860   0.955   0.081  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.027   0.569   1.259  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.573   0.599   1.037  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.237   1.691   1.246  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.587   1.631   1.014  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.225   0.464   0.553  1.00  0.00           C  
HETATM   18  O4  UNL     1      -3.552   0.533   0.365  1.00  0.00           O  
HETATM   19  C15 UNL     1      -4.523  -0.322  -0.052  1.00  0.00           C  
HETATM   20  O5  UNL     1      -5.550  -0.542   0.852  1.00  0.00           O  
HETATM   21  C16 UNL     1      -6.261   0.572   1.201  1.00  0.00           C  
HETATM   22  C17 UNL     1      -7.709   0.157   1.416  1.00  0.00           C  
HETATM   23  O6  UNL     1      -7.738  -0.805   2.450  1.00  0.00           O  
HETATM   24  C18 UNL     1      -6.162   1.742   0.308  1.00  0.00           C  
HETATM   25  O7  UNL     1      -5.288   2.722   0.833  1.00  0.00           O  
HETATM   26  C19 UNL     1      -5.797   1.465  -1.103  1.00  0.00           C  
HETATM   27  O8  UNL     1      -6.908   1.564  -1.973  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.158   0.145  -1.356  1.00  0.00           C  
HETATM   29  O9  UNL     1      -6.145  -0.786  -1.675  1.00  0.00           O  
HETATM   30  C21 UNL     1      -1.390  -0.617   0.351  1.00  0.00           C  
HETATM   31  O10 UNL     1      -1.942  -1.801  -0.102  1.00  0.00           O  
HETATM   32  C22 UNL     1      -1.124  -2.927  -0.320  1.00  0.00           C  
HETATM   33  C23 UNL     1      -0.031  -0.553   0.586  1.00  0.00           C  
HETATM   34  C24 UNL     1       5.730  -0.864  -2.113  1.00  0.00           C  
HETATM   35  C25 UNL     1       7.111  -0.723  -1.948  1.00  0.00           C  
HETATM   36  C26 UNL     1       7.673  -0.733  -0.688  1.00  0.00           C  
HETATM   37  O11 UNL     1       9.054  -0.591  -0.520  1.00  0.00           O  
HETATM   38  H1  UNL     1       5.973  -2.000   2.671  1.00  0.00           H  
HETATM   39  H2  UNL     1       7.111  -1.131   3.735  1.00  0.00           H  
HETATM   40  H3  UNL     1       5.814  -0.227   2.831  1.00  0.00           H  
HETATM   41  H4  UNL     1       4.899  -1.145   1.158  1.00  0.00           H  
HETATM   42  H5  UNL     1       3.225  -1.679  -2.134  1.00  0.00           H  
HETATM   43  H6  UNL     1       3.057  -1.892  -0.392  1.00  0.00           H  
HETATM   44  H7  UNL     1       1.605  -0.169  -1.295  1.00  0.00           H  
HETATM   45  H8  UNL     1       4.136   1.060  -2.411  1.00  0.00           H  
HETATM   46  H9  UNL     1       2.462   0.846  -3.170  1.00  0.00           H  
HETATM   47  H10 UNL     1       3.946   0.902   0.398  1.00  0.00           H  
HETATM   48  H11 UNL     1       2.326  -0.460   1.550  1.00  0.00           H  
HETATM   49  H12 UNL     1       2.321   1.216   2.115  1.00  0.00           H  
HETATM   50  H13 UNL     1       0.227   2.612   1.607  1.00  0.00           H  
HETATM   51  H14 UNL     1      -2.162   2.539   1.204  1.00  0.00           H  
HETATM   52  H15 UNL     1      -4.114  -1.318  -0.294  1.00  0.00           H  
HETATM   53  H16 UNL     1      -5.896   0.887   2.224  1.00  0.00           H  
HETATM   54  H17 UNL     1      -8.304   1.024   1.820  1.00  0.00           H  
HETATM   55  H18 UNL     1      -8.195  -0.200   0.507  1.00  0.00           H  
HETATM   56  H19 UNL     1      -7.012  -1.472   2.328  1.00  0.00           H  
HETATM   57  H20 UNL     1      -7.169   2.255   0.299  1.00  0.00           H  
HETATM   58  H21 UNL     1      -5.011   2.424   1.741  1.00  0.00           H  
HETATM   59  H22 UNL     1      -5.085   2.257  -1.476  1.00  0.00           H  
HETATM   60  H23 UNL     1      -7.750   1.367  -1.508  1.00  0.00           H  
HETATM   61  H24 UNL     1      -4.417   0.211  -2.178  1.00  0.00           H  
HETATM   62  H25 UNL     1      -6.343  -1.389  -0.939  1.00  0.00           H  
HETATM   63  H26 UNL     1      -0.561  -3.187   0.584  1.00  0.00           H  
HETATM   64  H27 UNL     1      -1.724  -3.760  -0.733  1.00  0.00           H  
HETATM   65  H28 UNL     1      -0.408  -2.639  -1.140  1.00  0.00           H  
HETATM   66  H29 UNL     1       0.545  -1.469   0.398  1.00  0.00           H  
HETATM   67  H30 UNL     1       5.361  -0.851  -3.121  1.00  0.00           H  
HETATM   68  H31 UNL     1       7.782  -0.602  -2.777  1.00  0.00           H  
HETATM   69  H32 UNL     1       9.426  -0.604   0.418  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   36
CONECT    4    5   41
CONECT    5    6   34   34
CONECT    6    7   42   43
CONECT    7    8   12   44
CONECT    8    9   45   46
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   47
CONECT   13   14   48   49
CONECT   14   15   15   33
CONECT   15   16   50
CONECT   16   17   17   51
CONECT   17   18   30
CONECT   18   19
CONECT   19   20   28   52
CONECT   20   21
CONECT   21   22   24   53
CONECT   22   23   54   55
CONECT   23   56
CONECT   24   25   26   57
CONECT   25   58
CONECT   26   27   28   59
CONECT   27   60
CONECT   28   29   61
CONECT   29   62
CONECT   30   31   33   33
CONECT   31   32
CONECT   32   63   64   65
CONECT   33   66
CONECT   34   35   67
CONECT   35   36   36   68
CONECT   36   37
CONECT   37   69
END

HMDB0303466
     RDKit          3D
Matairesinoside
 69 72  0  0  0  0  0  0  0  0999 V2000
    6.5642   -1.0532    2.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4038   -0.8973    1.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388   -0.8869    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799   -1.0259    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -1.0167   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -1.1702   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    0.0828   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    1.0232   -2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    2.3177   -1.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    2.3351   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    3.3430    0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.9549    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    0.5689    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735    0.5995    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369    1.6915    1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    1.6311    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    0.4641    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519    0.5326    0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235   -0.3218   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5496   -0.5416    0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2607    0.5717    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7087    0.1567    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7379   -0.8050    2.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616    1.7416    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2877    2.7221    0.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7973    1.4646   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9076    1.5641   -1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575    0.1454   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447   -0.7863   -1.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -0.6174    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -1.8013   -0.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -2.9275   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -0.5531    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297   -0.8644   -2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113   -0.7227   -1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -0.7331   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0541   -0.5915   -0.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735   -2.0001    2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1106   -1.1306    3.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -0.2267    2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993   -1.1452    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -1.6789   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571   -1.8918   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -0.1685   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    1.0597   -2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    0.8458   -3.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    0.9018    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -0.4601    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    1.2155    2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271    2.6119    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    2.5390    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1136   -1.3180   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8961    0.8872    2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3038    1.0240    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1951   -0.2005    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0123   -1.4723    2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1693    2.2553    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112    2.4240    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847    2.2569   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7502    1.3672   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166    0.2105   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3427   -1.3887   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -3.1873    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -3.7605   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -2.6386   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452   -1.4686    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3605   -0.8512   -3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7821   -0.6020   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262   -0.6042    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
  5 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 12  7  1  0
 33 14  1  0
 28 19  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 15 50  1  0
 16 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 32 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 37 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₁₁

Average Molecular Weight

520.5257

Monoisotopic Molecular Weight

520.194461866

IUPAC Name

4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

Traditional Name

4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC(CC2C(CC3=CC(OC)=C(O)C=C3)COC2=O)=CC=C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C26H32O11/c1-33-19-9-13(3-5-17(19)28)7-15-12-35-25(32)16(15)8-14-4-6-18(20(10-14)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3

InChI Key

AAGCATAPYOEULE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Dibenzylbutyrolactone
Lignan lactone
Tetrahydrofuran lignan
9,9p-epoxylignan
Furanoid lignan
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Phenol ether
Phenoxy compound
Methoxybenzene
Anisole
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Gamma butyrolactone
Benzenoid
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Ether
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Primary alcohol
Alcohol
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303466)

Food

Herb and spice

Oilseed crop

Safflower (FooDB: FOOD00042)

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	1.1	ALOGPS
logP	1.02	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.37 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	127.78 m³·mol⁻¹	ChemAxon
Polarizability	53.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	222.58	32859911
AllCCS	[M+H-H2O]+	220.769	32859911
AllCCS	[M+Na]+	224.699	32859911
AllCCS	[M+NH4]+	224.23	32859911
AllCCS	[M-H]-	217.156	32859911
AllCCS	[M+Na-2H]-	219.004	32859911
AllCCS	[M+HCOO]-	221.184	32859911
DeepCCS	[M+H]+	213.395	30932474
DeepCCS	[M-H]-	211.0	30932474
DeepCCS	[M-2H]-	243.883	30932474
DeepCCS	[M+Na]+	219.308	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Matairesinoside,3TBDMS,isomer #3	COC1=CC(CC2C(=O)OCC2CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4890.8	Semi standard non polar	33892256
Matairesinoside,3TBDMS,isomer #3	COC1=CC(CC2C(=O)OCC2CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4642.3	Standard non polar	33892256
Matairesinoside,3TBDMS,isomer #3	COC1=CC(CC2C(=O)OCC2CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5484.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matairesinoside 10V, Positive-QTOF	splash10-0ab9-0319160000-4d52a79dd1024dd24cd4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matairesinoside 20V, Positive-QTOF	splash10-0a4r-0449000000-14113fa6bd18d53e0202	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matairesinoside 40V, Positive-QTOF	splash10-0udr-1912000000-8aeda61e2e04433290e5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matairesinoside 10V, Negative-QTOF	splash10-066r-2306190000-06955c41dfd1da28536c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matairesinoside 20V, Negative-QTOF	splash10-0btc-1209110000-2cce678bf2c2c88b7ed7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matairesinoside 40V, Negative-QTOF	splash10-052f-3129000000-1bdf71f088dbc5161b1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matairesinoside 10V, Positive-QTOF	splash10-00di-0113090000-beea762cf9e97b31fb9a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matairesinoside 20V, Positive-QTOF	splash10-000i-0911210000-6491898a61a9c579fb63	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matairesinoside 40V, Positive-QTOF	splash10-00di-1903100000-6b1a4c27b76d5bac0b78	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matairesinoside 10V, Negative-QTOF	splash10-014i-0100090000-bccc14fd88eda798290a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matairesinoside 20V, Negative-QTOF	splash10-0a4l-5459760000-4e810230b65748e76a84	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Matairesinoside 40V, Negative-QTOF	splash10-0bt9-9855830000-7b85f895c6f6a80a190c	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

FDB013874

KNApSAcK ID

Not Available

Chemspider ID

267428

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

302580

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 Matairesinoside (HMDB0303466)

MOL for HMDB0303466 (Matairesinoside)

3D MOL for HMDB0303466 (Matairesinoside)

3D SDF for HMDB0303466 (Matairesinoside)

3D-SDF for HMDB0303466 (Matairesinoside)

PDB for HMDB0303466 (Matairesinoside)

3D PDB for HMDB0303466 (Matairesinoside)

SMILES for HMDB0303466 (Matairesinoside)

INCHI for HMDB0303466 (Matairesinoside)

Structure for HMDB0303466 (Matairesinoside)

3D Structure for HMDB0303466 (Matairesinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra