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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-07 02:41:33 UTC

Update Date

2021-09-26 22:50:23 UTC

HMDB ID

HMDB0242693

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lyoniside

Description

Lyoniside, also known as eleutheroside a or daucosterol, 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. Based on a literature review very few articles have been published on Lyoniside. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lyoniside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lyoniside is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004161514082D          

 39 42  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

HMDB0242693
     RDKit          3D
Lyoniside
 75 78  0  0  0  0  0  0  0  0999 V2000
   -0.8451   -4.0615   -3.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 72  1  0
 37 73  1  0
 37 74  1  0
 39 75  1  0
M  END


  Mrv1533004161514082D          

 39 42  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
 23 33  1  0  0  0  0
 22 34  1  0  0  0  0
  5 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242693

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(C(COC3OCC(O)C(O)C3O)C(CO)C2)C2=CC(OC)=C(O)C(OC)=C2)C(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O12/c1-34-17-7-13(8-18(35-2)23(17)31)20-15(10-38-27-25(33)22(30)16(29)11-39-27)14(9-28)5-12-6-19(36-3)24(32)26(37-4)21(12)20/h6-8,14-16,20,22,25,27-33H,5,9-11H2,1-4H3

> <INCHI_KEY>
GWDZRGQRNHELQM-UHFFFAOYSA-N

> <FORMULA>
C27H36O12

> <MOLECULAR_WEIGHT>
552.573

> <EXACT_MASS>
552.220676599

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
56.47354236023881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.32459510066666714

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.882220770394664

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.243200317311032

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6036948192646694

> <JCHEM_POLAR_SURFACE_AREA>
176.76

> <JCHEM_REFRACTIVITY>
137.2498

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242693
     RDKit          3D
Lyoniside
 75 78  0  0  0  0  0  0  0  0999 V2000
   -0.8451   -4.0615   -3.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -4.1234   -2.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -3.1481   -1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465   -1.9346   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442   -1.0491   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    0.2751   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    1.3820   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    2.4094    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    3.3834   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    3.3341   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189    4.2848   -1.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179    5.3613   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    2.2684   -1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199    2.2077   -2.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404    1.2866   -1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    0.2705   -2.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    0.5008   -4.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744    2.5788    1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    1.8166    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    2.4521   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    3.7693   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894    0.4081    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -0.4370    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211   -0.2059    1.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -0.8512    1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -1.6847    2.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797   -2.5765    2.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226   -1.8087    3.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -1.0671    4.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978   -0.8335    2.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661   -1.4303    0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    0.0441    1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916    0.8209    3.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827   -1.3630    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -2.5764    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993   -2.9434    1.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -2.1801    2.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -3.4698   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283   -4.6970   -0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -4.9768   -4.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -3.1779   -4.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -4.0760   -3.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849   -1.7167   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    0.3283   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893    4.1948    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321    4.9951    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881    6.1896   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    5.7581   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215    2.9266   -2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -0.4677   -4.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357    1.1215   -3.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    1.0279   -4.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    3.6331    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773    2.1348    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    1.7681    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    1.9263   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599    2.4716   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    4.4123   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207    0.1007    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -0.1019   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -1.5013    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -1.5069    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394   -3.2117    3.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938   -3.2635    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020   -2.4560    3.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0086   -0.4948    4.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518   -0.1811    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549   -2.4091    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    0.7291    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.4030    3.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -0.6787    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -2.3741    3.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605   -2.4690    2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910   -1.0877    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995   -5.3824   -1.5012 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  5 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38 39  1  0
 38  3  1  0
 22  6  1  0
 32 25  1  0
 15  7  2  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
  9 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 37 72  1  0
 37 73  1  0
 37 74  1  0
 39 75  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13   21                                                  
CONECT   21   20                                                            
CONECT   22   10   23   34                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   23                                                       
CONECT   34   22    5   35                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35    3   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0242693
HETATM    1  C1  UNL     1      -0.845  -4.062  -3.967  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.591  -4.123  -2.786  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.694  -3.148  -1.843  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.046  -1.935  -1.845  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.244  -1.049  -0.810  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.546   0.275  -0.862  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.560   1.382  -0.880  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.518   2.409   0.024  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.517   3.383  -0.052  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.518   3.334  -0.995  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.519   4.285  -1.090  1.00  0.00           O  
HETATM   12  C10 UNL     1      -4.518   5.361  -0.181  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.515   2.268  -1.891  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.520   2.208  -2.846  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.540   1.287  -1.843  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.616   0.270  -2.772  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.937   0.501  -4.010  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.474   2.579   1.078  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.760   1.817   0.633  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.399   2.452  -0.573  1.00  0.00           C  
HETATM   21  O5  UNL     1       1.788   3.769  -0.313  1.00  0.00           O  
HETATM   22  C17 UNL     1       0.289   0.408   0.354  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.570  -0.437   0.284  1.00  0.00           C  
HETATM   24  O6  UNL     1       2.221  -0.206   1.465  1.00  0.00           O  
HETATM   25  C19 UNL     1       3.409  -0.851   1.639  1.00  0.00           C  
HETATM   26  O7  UNL     1       3.233  -1.685   2.758  1.00  0.00           O  
HETATM   27  C20 UNL     1       4.280  -2.577   2.909  1.00  0.00           C  
HETATM   28  C21 UNL     1       5.523  -1.809   3.233  1.00  0.00           C  
HETATM   29  O8  UNL     1       5.254  -1.067   4.397  1.00  0.00           O  
HETATM   30  C22 UNL     1       5.798  -0.833   2.137  1.00  0.00           C  
HETATM   31  O9  UNL     1       6.166  -1.430   0.944  1.00  0.00           O  
HETATM   32  C23 UNL     1       4.575   0.044   1.947  1.00  0.00           C  
HETATM   33  O10 UNL     1       4.392   0.821   3.079  1.00  0.00           O  
HETATM   34  C24 UNL     1      -2.083  -1.363   0.224  1.00  0.00           C  
HETATM   35  C25 UNL     1      -2.752  -2.576   0.256  1.00  0.00           C  
HETATM   36  O11 UNL     1      -3.599  -2.943   1.269  1.00  0.00           O  
HETATM   37  C26 UNL     1      -3.847  -2.180   2.428  1.00  0.00           C  
HETATM   38  C27 UNL     1      -2.554  -3.470  -0.783  1.00  0.00           C  
HETATM   39  O12 UNL     1      -3.228  -4.697  -0.754  1.00  0.00           O  
HETATM   40  H1  UNL     1      -1.050  -4.977  -4.616  1.00  0.00           H  
HETATM   41  H2  UNL     1      -1.100  -3.178  -4.549  1.00  0.00           H  
HETATM   42  H3  UNL     1       0.241  -4.076  -3.684  1.00  0.00           H  
HETATM   43  H4  UNL     1      -0.385  -1.717  -2.681  1.00  0.00           H  
HETATM   44  H5  UNL     1      -0.005   0.328  -1.812  1.00  0.00           H  
HETATM   45  H6  UNL     1      -2.489   4.195   0.661  1.00  0.00           H  
HETATM   46  H7  UNL     1      -4.832   4.995   0.843  1.00  0.00           H  
HETATM   47  H8  UNL     1      -5.188   6.190  -0.517  1.00  0.00           H  
HETATM   48  H9  UNL     1      -3.493   5.758  -0.046  1.00  0.00           H  
HETATM   49  H10 UNL     1      -5.222   2.927  -2.869  1.00  0.00           H  
HETATM   50  H11 UNL     1      -1.547  -0.468  -4.420  1.00  0.00           H  
HETATM   51  H12 UNL     1      -1.036   1.121  -3.856  1.00  0.00           H  
HETATM   52  H13 UNL     1      -2.584   1.028  -4.738  1.00  0.00           H  
HETATM   53  H14 UNL     1      -0.169   3.633   1.196  1.00  0.00           H  
HETATM   54  H15 UNL     1      -0.777   2.135   2.046  1.00  0.00           H  
HETATM   55  H16 UNL     1       1.517   1.768   1.437  1.00  0.00           H  
HETATM   56  H17 UNL     1       2.338   1.926  -0.862  1.00  0.00           H  
HETATM   57  H18 UNL     1       0.760   2.472  -1.459  1.00  0.00           H  
HETATM   58  H19 UNL     1       1.365   4.412  -0.966  1.00  0.00           H  
HETATM   59  H20 UNL     1      -0.321   0.101   1.239  1.00  0.00           H  
HETATM   60  H21 UNL     1       2.099  -0.102  -0.617  1.00  0.00           H  
HETATM   61  H22 UNL     1       1.300  -1.501   0.198  1.00  0.00           H  
HETATM   62  H23 UNL     1       3.709  -1.507   0.794  1.00  0.00           H  
HETATM   63  H24 UNL     1       4.039  -3.212   3.782  1.00  0.00           H  
HETATM   64  H25 UNL     1       4.394  -3.263   2.048  1.00  0.00           H  
HETATM   65  H26 UNL     1       6.402  -2.456   3.438  1.00  0.00           H  
HETATM   66  H27 UNL     1       6.009  -0.495   4.653  1.00  0.00           H  
HETATM   67  H28 UNL     1       6.652  -0.181   2.442  1.00  0.00           H  
HETATM   68  H29 UNL     1       6.055  -2.409   0.932  1.00  0.00           H  
HETATM   69  H30 UNL     1       4.827   0.729   1.099  1.00  0.00           H  
HETATM   70  H31 UNL     1       3.608   1.403   3.061  1.00  0.00           H  
HETATM   71  H32 UNL     1      -2.235  -0.679   1.026  1.00  0.00           H  
HETATM   72  H33 UNL     1      -3.003  -2.374   3.156  1.00  0.00           H  
HETATM   73  H34 UNL     1      -4.760  -2.469   2.957  1.00  0.00           H  
HETATM   74  H35 UNL     1      -3.891  -1.088   2.226  1.00  0.00           H  
HETATM   75  H36 UNL     1      -3.100  -5.382  -1.501  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   38
CONECT    4    5   43
CONECT    5    6   34   34
CONECT    6    7   22   44
CONECT    7    8   15   15
CONECT    8    9    9   18
CONECT    9   10   45
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   46   47   48
CONECT   13   14   15
CONECT   14   49
CONECT   15   16
CONECT   16   17
CONECT   17   50   51   52
CONECT   18   19   53   54
CONECT   19   20   22   55
CONECT   20   21   56   57
CONECT   21   58
CONECT   22   23   59
CONECT   23   24   60   61
CONECT   24   25
CONECT   25   26   32   62
CONECT   26   27
CONECT   27   28   63   64
CONECT   28   29   30   65
CONECT   29   66
CONECT   30   31   32   67
CONECT   31   68
CONECT   32   33   69
CONECT   33   70
CONECT   34   35   71
CONECT   35   36   38   38
CONECT   36   37
CONECT   37   72   73   74
CONECT   38   39
CONECT   39   75
END

HMDB0242693
     RDKit          3D
Lyoniside
 75 78  0  0  0  0  0  0  0  0999 V2000
   -0.8451   -4.0615   -3.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -4.1234   -2.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -3.1481   -1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465   -1.9346   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442   -1.0491   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    0.2751   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    1.3820   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    2.4094    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    3.3834   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    3.3341   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189    4.2848   -1.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179    5.3613   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    2.2684   -1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199    2.2077   -2.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404    1.2866   -1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    0.2705   -2.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    0.5008   -4.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744    2.5788    1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    1.8166    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    2.4521   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    3.7693   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894    0.4081    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -0.4370    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211   -0.2059    1.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -0.8512    1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -1.6847    2.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797   -2.5765    2.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226   -1.8087    3.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -1.0671    4.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978   -0.8335    2.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661   -1.4303    0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    0.0441    1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916    0.8209    3.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827   -1.3630    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -2.5764    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993   -2.9434    1.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -2.1801    2.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -3.4698   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283   -4.6970   -0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -4.9768   -4.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -3.1779   -4.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -4.0760   -3.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849   -1.7167   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    0.3283   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893    4.1948    0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321    4.9951    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881    6.1896   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    5.7581   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215    2.9266   -2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -0.4677   -4.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357    1.1215   -3.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    1.0279   -4.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    3.6331    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773    2.1348    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    1.7681    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    1.9263   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599    2.4716   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    4.4123   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207    0.1007    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -0.1019   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -1.5013    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -1.5069    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394   -3.2117    3.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938   -3.2635    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020   -2.4560    3.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0086   -0.4948    4.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518   -0.1811    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549   -2.4091    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    0.7291    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.4030    3.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -0.6787    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -2.3741    3.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605   -2.4690    2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910   -1.0877    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995   -5.3824   -1.5012 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  5 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  2  0
 38 39  1  0
 38  3  1  0
 22  6  1  0
 32 25  1  0
 15  7  2  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
  9 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 37 72  1  0
 37 73  1  0
 37 74  1  0
 39 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Eleutheroside a	HMDB
beta-Sitosterol-beta-D-glycoside	HMDB
beta-Sitosterol glucoside	HMDB
Daucosterol	HMDB
beta-Sitosteryl-beta-D-glucopyranoside	HMDB
Sitosterol glucuronide	HMDB
Sitosterol beta-D-glucoside	HMDB
beta-Sitosterol glucutonide	HMDB

Chemical Formula

C₂₇H₃₆O₁₂

Average Molecular Weight

552.573

Monoisotopic Molecular Weight

552.220676599

IUPAC Name

2-{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxane-3,4,5-triol

Traditional Name

2-{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(C(COC3OCC(O)C(O)C3O)C(CO)C2)C2=CC(OC)=C(O)C(OC)=C2)C(OC)=C1O

InChI Identifier

InChI=1S/C27H36O12/c1-34-17-7-13(8-18(35-2)23(17)31)20-15(10-38-27-25(33)22(30)16(29)11-39-27)14(9-28)5-12-6-19(36-3)24(32)26(37-4)21(12)20/h6-8,14-16,20,22,25,27-33H,5,9-11H2,1-4H3

InChI Key

GWDZRGQRNHELQM-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
1-aryltetralin lignan
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Pentose monosaccharide
M-dimethoxybenzene
Dimethoxybenzene
Tetralin
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Phenol
Alkyl aryl ether
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Organooxygen compound
Alcohol
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	0.53	ALOGPS
logP	0.32	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.24	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	137.25 m³·mol⁻¹	ChemAxon
Polarizability	56.47 Å³	ChemAxon
Number of Rings	4	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]+	224.403	30932474
DeepCCS	[M-H]-	222.007	30932474
DeepCCS	[M-2H]-	254.891	30932474
DeepCCS	[M+Na]+	230.404	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.8213 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.45 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1655.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	175.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	145.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	330.0 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	383.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	325.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	814.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	336.1 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	823.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	243.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	295.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	340.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	328.0 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	196.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lyoniside	COC1=CC2=C(C(C(COC3OCC(O)C(O)C3O)C(CO)C2)C2=CC(OC)=C(O)C(OC)=C2)C(OC)=C1O	4958.1	Standard polar	33892256
Lyoniside	COC1=CC2=C(C(C(COC3OCC(O)C(O)C3O)C(CO)C2)C2=CC(OC)=C(O)C(OC)=C2)C(OC)=C1O	4416.9	Standard non polar	33892256
Lyoniside	COC1=CC2=C(C(C(COC3OCC(O)C(O)C3O)C(CO)C2)C2=CC(OC)=C(O)C(OC)=C2)C(OC)=C1O	4664.1	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 - Lyoniside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lyoniside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lyoniside 40V, Negative-QTOF	splash10-00dr-0339200000-24fc0e08018f577ba0dc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lyoniside 20V, Negative-QTOF	splash10-0udi-0010390000-3be53bcbfd39ba9f3689	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lyoniside 10V, Negative-QTOF	splash10-0udi-0000090000-9412294c723cc34e91ec	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyoniside 10V, Positive-QTOF	splash10-0f79-0019510000-1a11783b96c6fad1a9c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyoniside 20V, Positive-QTOF	splash10-000i-0029000000-1a6996f81ceaeb55d7ce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyoniside 40V, Positive-QTOF	splash10-0f6t-1194400000-461bbca4a178613d9b39	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyoniside 10V, Negative-QTOF	splash10-0udi-0000090000-2e31d440676ecb687542	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyoniside 20V, Negative-QTOF	splash10-0umr-1004930000-ccdeb5578fcf5d444ba7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyoniside 40V, Negative-QTOF	splash10-00dr-1009330000-fb4569282ca99ae1246d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

C00030699

Chemspider ID

21613098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14521038

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Lyoniside (HMDB0242693)

MOL for HMDB0242693 (Lyoniside)

3D MOL for HMDB0242693 (Lyoniside)

3D SDF for HMDB0242693 (Lyoniside)

3D-SDF for HMDB0242693 (Lyoniside)

PDB for HMDB0242693 (Lyoniside)

3D PDB for HMDB0242693 (Lyoniside)

SMILES for HMDB0242693 (Lyoniside)

INCHI for HMDB0242693 (Lyoniside)

Structure for HMDB0242693 (Lyoniside)

3D Structure for HMDB0242693 (Lyoniside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra