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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:05:04 UTC

Update Date

2022-03-07 02:54:03 UTC

HMDB ID

HMDB0034280

Secondary Accession Numbers

HMDB34280

Metabolite Identification

Common Name

Egonol glucoside

Description

Egonol glucoside belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Egonol glucoside has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make egonol glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Egonol glucoside.

Structure

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


  Mrv0541 05061307412D          

 35 39  0  0  0  0            999 V2000
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966    0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -4.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -3.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    1.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430    0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
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M  END

HMDB0034280
     RDKit          3D
Egonol glucoside
 63 67  0  0  0  0  0  0  0  0999 V2000
    2.5880   -1.9906    5.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -1.4127    3.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -1.1941    2.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7184    0.2173    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013    1.2803   -0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095    1.1166   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706    1.9354   -2.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8395    1.7486   -3.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8108   -1.0927   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7024   -0.7669    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -0.4040    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321    0.1569   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    0.2663    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969    0.8132   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3999    1.7984   -2.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307412D          

 35 39  0  0  0  0            999 V2000
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0034280

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CCCOC2OC(CO)C(O)C(O)C2O)=CC2=C1OC(=C2)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O10/c1-30-19-8-13(3-2-6-31-25-23(29)22(28)21(27)20(11-26)35-25)7-15-10-17(34-24(15)19)14-4-5-16-18(9-14)33-12-32-16/h4-5,7-10,20-23,25-29H,2-3,6,11-12H2,1H3

> <INCHI_KEY>
RAMYDZNQLYKTGB-UHFFFAOYSA-N

> <FORMULA>
C25H28O10

> <MOLECULAR_WEIGHT>
488.4838

> <EXACT_MASS>
488.168247116

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
52.20907094944986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.360202361333334

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200256634304523

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21098727857011

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105560993

> <JCHEM_POLAR_SURFACE_AREA>
140.21

> <JCHEM_REFRACTIVITY>
120.72809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034280
     RDKit          3D
Egonol glucoside
 63 67  0  0  0  0  0  0  0  0999 V2000
    2.5880   -1.9906    5.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -1.4127    3.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -1.1941    2.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -1.5456    2.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -1.3384    1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612   -1.7095    1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -0.5546    2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    0.6761    1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    0.5393    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184    0.2173    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013    1.2803   -0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095    1.1166   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706    1.9354   -2.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8395    1.7486   -3.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306   -0.2767   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880   -0.8956   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245   -1.0767   -1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836   -2.4123   -2.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -1.0927   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -2.0953    0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -0.7669    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -0.4040    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321    0.1569   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    0.2663    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969    0.8132   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    0.8548    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6456    1.3477   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5970    1.8300   -1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    1.7984   -2.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515    1.2922   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    2.3479   -3.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816    2.3731   -3.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5902    2.3836   -2.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261   -0.2135    1.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.6241    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   -3.0764    4.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -1.4650    5.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -1.8958    5.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -1.9953    3.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -2.5233    2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -2.1187    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -0.2760    3.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491   -0.8392    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    1.0819    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    1.4571    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    0.1307    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2903    1.5608   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045    3.0027   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7708    1.6486   -3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4069    2.5324   -2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6255   -0.2415   -2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0781   -0.2000    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -0.6799   -2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655   -2.5377   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -1.4498   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -2.9964   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905   -0.5849   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.4509   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100    0.4663    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657    1.3543    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    1.2760   -2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395    1.4199   -4.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4074    3.2674   -4.4455 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 24 34  1  0
 34 35  1  0
 35  3  1  0
 19 10  1  0
 35 22  2  0
 30 25  1  0
 33 28  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 26 59  1  0
 27 60  1  0
 30 61  1  0
 32 62  1  0
 32 63  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.483   4.176   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.023   4.176   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.199  -7.167   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.460   0.991   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.199  -5.627   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.532  -4.857   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.532  -3.317   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.199  -2.547   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.865  -3.317   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.532  -7.937   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.866  -5.627   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      11.866  -2.547   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.199  -1.007   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.531  -2.547   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.299   2.523   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.054   0.365   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.865  -4.857   0.000  0.00  0.00           O+0
CONECT    1   30                                                            
CONECT    2    3    6                                                       
CONECT    3    2   13                                                       
CONECT    4    5   14                                                       
CONECT    5    4   16                                                       
CONECT    6    2   31                                                       
CONECT    7   13   15                                                       
CONECT    8   13   19                                                       
CONECT    9   14   18                                                       
CONECT   10   15   17                                                       
CONECT   11   20   26                                                       
CONECT   12   32   33                                                       
CONECT   13    3    7    8                                                  
CONECT   14    4    9   17                                                  
CONECT   15    7   10   24                                                  
CONECT   16    5   18   32                                                  
CONECT   17   10   14   34                                                  
CONECT   18    9   16   33                                                  
CONECT   19    8   24   30                                                  
CONECT   20   11   21   35                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   25   29                                                  
CONECT   24   15   19   34                                                  
CONECT   25   23   31   35                                                  
CONECT   26   11                                                            
CONECT   27   21                                                            
CONECT   28   22                                                            
CONECT   29   23                                                            
CONECT   30    1   19                                                       
CONECT   31    6   25                                                       
CONECT   32   12   16                                                       
CONECT   33   12   18                                                       
CONECT   34   17   24                                                       
CONECT   35   20   25                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0034280
HETATM    1  C1  UNL     1       2.588  -1.991   5.050  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.135  -1.413   3.885  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.325  -1.194   2.791  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.999  -1.546   2.860  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.178  -1.338   1.788  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.261  -1.709   1.835  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.083  -0.555   2.343  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.969   0.676   1.482  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.379   0.539   0.191  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.718   0.217   0.005  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.301   1.280  -0.613  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.510   1.117  -1.195  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.571   1.935  -2.468  1.00  0.00           C  
HETATM   14  O4  UNL     1      -6.840   1.749  -3.058  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.931  -0.277  -1.498  1.00  0.00           C  
HETATM   16  O5  UNL     1      -6.588  -0.896  -0.450  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.725  -1.077  -1.892  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.084  -2.412  -2.151  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.811  -1.093  -0.688  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.286  -2.095   0.159  1.00  0.00           O  
HETATM   21  C14 UNL     1       0.702  -0.767   0.626  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.033  -0.404   0.529  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.832   0.157  -0.428  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.100   0.266   0.100  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.297   0.813  -0.565  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.504   0.855   0.096  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.646   1.348  -0.461  1.00  0.00           C  
HETATM   28  C21 UNL     1       7.597   1.830  -1.751  1.00  0.00           C  
HETATM   29  C22 UNL     1       6.400   1.798  -2.432  1.00  0.00           C  
HETATM   30  C23 UNL     1       5.252   1.292  -1.844  1.00  0.00           C  
HETATM   31  O8  UNL     1       6.677   2.348  -3.689  1.00  0.00           O  
HETATM   32  C24 UNL     1       8.082   2.373  -3.902  1.00  0.00           C  
HETATM   33  O9  UNL     1       8.590   2.384  -2.561  1.00  0.00           O  
HETATM   34  O10 UNL     1       4.026  -0.214   1.312  1.00  0.00           O  
HETATM   35  C25 UNL     1       2.836  -0.624   1.624  1.00  0.00           C  
HETATM   36  H1  UNL     1       2.376  -3.076   4.919  1.00  0.00           H  
HETATM   37  H2  UNL     1       1.651  -1.465   5.373  1.00  0.00           H  
HETATM   38  H3  UNL     1       3.278  -1.896   5.924  1.00  0.00           H  
HETATM   39  H4  UNL     1       0.541  -1.995   3.746  1.00  0.00           H  
HETATM   40  H5  UNL     1      -1.340  -2.523   2.598  1.00  0.00           H  
HETATM   41  H6  UNL     1      -1.644  -2.119   0.905  1.00  0.00           H  
HETATM   42  H7  UNL     1      -1.779  -0.276   3.381  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.149  -0.839   2.425  1.00  0.00           H  
HETATM   44  H9  UNL     1      -0.931   1.082   1.471  1.00  0.00           H  
HETATM   45  H10 UNL     1      -2.630   1.457   1.957  1.00  0.00           H  
HETATM   46  H11 UNL     1      -4.189   0.131   1.006  1.00  0.00           H  
HETATM   47  H12 UNL     1      -6.290   1.561  -0.511  1.00  0.00           H  
HETATM   48  H13 UNL     1      -5.505   3.003  -2.153  1.00  0.00           H  
HETATM   49  H14 UNL     1      -4.771   1.649  -3.180  1.00  0.00           H  
HETATM   50  H15 UNL     1      -7.407   2.532  -2.902  1.00  0.00           H  
HETATM   51  H16 UNL     1      -6.625  -0.241  -2.382  1.00  0.00           H  
HETATM   52  H17 UNL     1      -7.078  -0.200   0.053  1.00  0.00           H  
HETATM   53  H18 UNL     1      -4.217  -0.680  -2.778  1.00  0.00           H  
HETATM   54  H19 UNL     1      -6.065  -2.538  -2.084  1.00  0.00           H  
HETATM   55  H20 UNL     1      -2.819  -1.450  -1.070  1.00  0.00           H  
HETATM   56  H21 UNL     1      -3.988  -2.996  -0.101  1.00  0.00           H  
HETATM   57  H22 UNL     1       0.091  -0.585  -0.246  1.00  0.00           H  
HETATM   58  H23 UNL     1       2.503   0.451  -1.412  1.00  0.00           H  
HETATM   59  H24 UNL     1       6.510   0.466   1.114  1.00  0.00           H  
HETATM   60  H25 UNL     1       8.566   1.354   0.109  1.00  0.00           H  
HETATM   61  H26 UNL     1       4.323   1.276  -2.393  1.00  0.00           H  
HETATM   62  H27 UNL     1       8.440   1.420  -4.348  1.00  0.00           H  
HETATM   63  H28 UNL     1       8.407   3.267  -4.446  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   35
CONECT    4    5   39
CONECT    5    6   21   21
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10
CONECT   10   11   19   46
CONECT   11   12
CONECT   12   13   15   47
CONECT   13   14   48   49
CONECT   14   50
CONECT   15   16   17   51
CONECT   16   52
CONECT   17   18   19   53
CONECT   18   54
CONECT   19   20   55
CONECT   20   56
CONECT   21   22   57
CONECT   22   23   35   35
CONECT   23   24   24   58
CONECT   24   25   34
CONECT   25   26   26   30
CONECT   26   27   59
CONECT   27   28   28   60
CONECT   28   29   33
CONECT   29   30   30   31
CONECT   30   61
CONECT   31   32
CONECT   32   33   62   63
CONECT   34   35
END

HMDB0034280
     RDKit          3D
Egonol glucoside
 63 67  0  0  0  0  0  0  0  0999 V2000
    2.5880   -1.9906    5.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -1.4127    3.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -1.1941    2.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -1.5456    2.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -1.3384    1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612   -1.7095    1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -0.5546    2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    0.6761    1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794    0.5393    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184    0.2173    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013    1.2803   -0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095    1.1166   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706    1.9354   -2.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8395    1.7486   -3.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306   -0.2767   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880   -0.8956   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245   -1.0767   -1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836   -2.4123   -2.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -1.0927   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -2.0953    0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -0.7669    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -0.4040    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321    0.1569   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    0.2663    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969    0.8132   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    0.8548    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6456    1.3477   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5970    1.8300   -1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    1.7984   -2.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515    1.2922   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    2.3479   -3.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816    2.3731   -3.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5902    2.3836   -2.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261   -0.2135    1.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.6241    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   -3.0764    4.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -1.4650    5.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -1.8958    5.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -1.9953    3.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -2.5233    2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -2.1187    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -0.2760    3.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491   -0.8392    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    1.0819    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    1.4571    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    0.1307    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2903    1.5608   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045    3.0027   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7708    1.6486   -3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4069    2.5324   -2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6255   -0.2415   -2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0781   -0.2000    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -0.6799   -2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655   -2.5377   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -1.4498   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -2.9964   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905   -0.5849   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.4509   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100    0.4663    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657    1.3543    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    1.2760   -2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395    1.4199   -4.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4074    3.2674   -4.4455 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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 24 34  1  0
 34 35  1  0
 35  3  1  0
 19 10  1  0
 35 22  2  0
 30 25  1  0
 33 28  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 10 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 26 59  1  0
 27 60  1  0
 30 61  1  0
 32 62  1  0
 32 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₁₀

Average Molecular Weight

488.4838

Monoisotopic Molecular Weight

488.168247116

IUPAC Name

2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

77690-83-6

SMILES

COC1=CC(CCCOC2OC(CO)C(O)C(O)C2O)=CC2=C1OC(=C2)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C25H28O10/c1-30-19-8-13(3-2-6-31-25-23(29)22(28)21(27)20(11-26)35-25)7-15-10-17(34-24(15)19)14-4-5-16-18(9-14)33-12-32-16/h4-5,7-10,20-23,25-29H,2-3,6,11-12H2,1H3

InChI Key

RAMYDZNQLYKTGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Lignan glycoside
Neolignan skeleton
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzodioxole
Benzofuran
Anisole
Alkyl aryl ether
Oxane
Monosaccharide
Benzenoid
Fatty acyl
Heteroaromatic compound
Furan
Secondary alcohol
Polyol
Ether
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034280)
Cytoplasm (HMDB: HMDB0034280)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034280)

Source

Exogenous

Food

Food (HMDB: HMDB0034280)

Plant (HMDB: HMDB0034280)

Not Available

Nutrient (HMDB: HMDB0034280)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	169 - 170 °C	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
Water Solubility	0.41 g/L	ALOGPS
logP	1.55	ALOGPS
logP	1.36	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	140.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	120.73 m³·mol⁻¹	ChemAxon
Polarizability	52.21 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	212.604	31661259
DarkChem	[M-H]-	209.992	31661259
DeepCCS	[M+H]+	209.635	30932474
DeepCCS	[M-H]-	207.277	30932474
DeepCCS	[M-2H]-	240.593	30932474
DeepCCS	[M+Na]+	217.097	30932474
AllCCS	[M+H]+	215.9	32859911
AllCCS	[M+H-H2O]+	213.9	32859911
AllCCS	[M+NH4]+	217.8	32859911
AllCCS	[M+Na]+	218.3	32859911
AllCCS	[M-H]-	210.8	32859911
AllCCS	[M+Na-2H]-	212.1	32859911
AllCCS	[M+HCOO]-	213.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Egonol glucoside	COC1=CC(CCCOC2OC(CO)C(O)C(O)C2O)=CC2=C1OC(=C2)C1=CC2=C(OCO2)C=C1	4319.6	Standard polar	33892256
Egonol glucoside	COC1=CC(CCCOC2OC(CO)C(O)C(O)C2O)=CC2=C1OC(=C2)C1=CC2=C(OCO2)C=C1	4033.7	Standard non polar	33892256
Egonol glucoside	COC1=CC(CCCOC2OC(CO)C(O)C(O)C2O)=CC2=C1OC(=C2)C1=CC2=C(OCO2)C=C1	4501.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Egonol glucoside,1TMS,isomer #1	COC1=CC(CCCOC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4251.5	Semi standard non polar	33892256
Egonol glucoside,1TMS,isomer #2	COC1=CC(CCCOC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4220.6	Semi standard non polar	33892256
Egonol glucoside,1TMS,isomer #3	COC1=CC(CCCOC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4208.4	Semi standard non polar	33892256
Egonol glucoside,1TMS,isomer #4	COC1=CC(CCCOC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4199.8	Semi standard non polar	33892256
Egonol glucoside,2TMS,isomer #1	COC1=CC(CCCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4178.4	Semi standard non polar	33892256
Egonol glucoside,2TMS,isomer #2	COC1=CC(CCCOC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4179.2	Semi standard non polar	33892256
Egonol glucoside,2TMS,isomer #3	COC1=CC(CCCOC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4146.7	Semi standard non polar	33892256
Egonol glucoside,2TMS,isomer #4	COC1=CC(CCCOC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4138.3	Semi standard non polar	33892256
Egonol glucoside,2TMS,isomer #5	COC1=CC(CCCOC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4137.0	Semi standard non polar	33892256
Egonol glucoside,2TMS,isomer #6	COC1=CC(CCCOC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4149.2	Semi standard non polar	33892256
Egonol glucoside,3TMS,isomer #1	COC1=CC(CCCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4123.6	Semi standard non polar	33892256
Egonol glucoside,3TMS,isomer #2	COC1=CC(CCCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4121.0	Semi standard non polar	33892256
Egonol glucoside,3TMS,isomer #3	COC1=CC(CCCOC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4119.1	Semi standard non polar	33892256
Egonol glucoside,3TMS,isomer #4	COC1=CC(CCCOC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4103.0	Semi standard non polar	33892256
Egonol glucoside,4TMS,isomer #1	COC1=CC(CCCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4122.7	Semi standard non polar	33892256
Egonol glucoside,1TBDMS,isomer #1	COC1=CC(CCCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4499.6	Semi standard non polar	33892256
Egonol glucoside,1TBDMS,isomer #2	COC1=CC(CCCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4478.9	Semi standard non polar	33892256
Egonol glucoside,1TBDMS,isomer #3	COC1=CC(CCCOC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4462.0	Semi standard non polar	33892256
Egonol glucoside,1TBDMS,isomer #4	COC1=CC(CCCOC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4466.0	Semi standard non polar	33892256
Egonol glucoside,2TBDMS,isomer #1	COC1=CC(CCCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4674.8	Semi standard non polar	33892256
Egonol glucoside,2TBDMS,isomer #2	COC1=CC(CCCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4673.0	Semi standard non polar	33892256
Egonol glucoside,2TBDMS,isomer #3	COC1=CC(CCCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4653.8	Semi standard non polar	33892256
Egonol glucoside,2TBDMS,isomer #4	COC1=CC(CCCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4647.5	Semi standard non polar	33892256
Egonol glucoside,2TBDMS,isomer #5	COC1=CC(CCCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4655.5	Semi standard non polar	33892256
Egonol glucoside,2TBDMS,isomer #6	COC1=CC(CCCOC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4662.4	Semi standard non polar	33892256
Egonol glucoside,3TBDMS,isomer #1	COC1=CC(CCCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4808.5	Semi standard non polar	33892256
Egonol glucoside,3TBDMS,isomer #2	COC1=CC(CCCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4831.6	Semi standard non polar	33892256
Egonol glucoside,3TBDMS,isomer #3	COC1=CC(CCCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4807.5	Semi standard non polar	33892256
Egonol glucoside,3TBDMS,isomer #4	COC1=CC(CCCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2	4791.6	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 - Egonol glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9612600000-f7547389f008517ef6c8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Egonol glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-0aor-6385129000-35a0c091f04b0701ce17	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Egonol glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egonol glucoside 10V, Positive-QTOF	splash10-059i-0103900000-da8c57b60026f35d6695	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egonol glucoside 20V, Positive-QTOF	splash10-0a6r-1219200000-11f24a9e19bcbc44e09a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egonol glucoside 40V, Positive-QTOF	splash10-0a4l-9446100000-94a6d6f8259bed739adc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egonol glucoside 10V, Negative-QTOF	splash10-000i-2303900000-0e014c357428db1b0a96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egonol glucoside 20V, Negative-QTOF	splash10-03fr-4903300000-38f73a438b88535b430a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egonol glucoside 40V, Negative-QTOF	splash10-0a4l-9202000000-bf1042586eb8905dea75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egonol glucoside 10V, Positive-QTOF	splash10-004r-0109500000-a81c315fd85fd5e800e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egonol glucoside 20V, Positive-QTOF	splash10-0a6r-0349400000-c009b8cf4f1b92831c6e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egonol glucoside 40V, Positive-QTOF	splash10-0a4i-1079100000-c231b19e4579e693b41f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egonol glucoside 10V, Negative-QTOF	splash10-000i-0001900000-4ee32f1e40be46b8a917	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egonol glucoside 20V, Negative-QTOF	splash10-0550-6207900000-c3fc13833df727c51e30	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Egonol glucoside 40V, Negative-QTOF	splash10-0a70-9468700000-f664e6e9aa5e5f2155a7	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012617

KNApSAcK ID

C00031759

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

14018771

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Egonol glucoside (HMDB0034280)

MOL for HMDB0034280 (Egonol glucoside)

3D MOL for HMDB0034280 (Egonol glucoside)

3D SDF for HMDB0034280 (Egonol glucoside)

3D-SDF for HMDB0034280 (Egonol glucoside)

PDB for HMDB0034280 (Egonol glucoside)

3D PDB for HMDB0034280 (Egonol glucoside)

SMILES for HMDB0034280 (Egonol glucoside)

INCHI for HMDB0034280 (Egonol glucoside)

Structure for HMDB0034280 (Egonol glucoside)

3D Structure for HMDB0034280 (Egonol glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra