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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:11:57 UTC

Update Date

2022-03-07 02:56:40 UTC

HMDB ID

HMDB0040636

Secondary Accession Numbers

HMDB40636

Metabolite Identification

Common Name

(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside

Description

(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety (7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside has been detected, but not quantified in, citrus. This could make (7's,8's)-4,7'-epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside.

Structure

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


  Mrv0541 02241209282D          

 37 40  0  0  0  0            999 V2000
    2.6864   -3.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319   -2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    0.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007    0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5909    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

HMDB0040636
     RDKit          3D
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside
 69 72  0  0  0  0  0  0  0  0999 V2000
   -2.1636   -3.3328    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -2.0707    0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
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 37 69  1  0
M  END


  Mrv0541 02241209282D          

 37 40  0  0  0  0            999 V2000
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 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040636

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C/CO)=CC2=C1OC(C2CO)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3-

> <INCHI_KEY>
SPWHQAUMLDQOFU-ARJAWSKDSA-N

> <FORMULA>
C26H32O11

> <MOLECULAR_WEIGHT>
520.5257

> <EXACT_MASS>
520.194461866

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
53.942769253305826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{4-[3-(hydroxymethyl)-5-[(1Z)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
-0.4348558596666666

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19067568612925

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199408379784247

> <JCHEM_PKA_STRONGEST_BASIC>
-2.526366856501978

> <JCHEM_POLAR_SURFACE_AREA>
167.52999999999997

> <JCHEM_REFRACTIVITY>
130.6013

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{4-[3-(hydroxymethyl)-5-[(1Z)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040636
     RDKit          3D
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside
 69 72  0  0  0  0  0  0  0  0999 V2000
   -2.1636   -3.3328    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -2.0707    0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -0.9359    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -0.9568    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    0.1748    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697    0.1309    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.9307   -0.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    0.5334    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529    1.1423   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475    2.4902   -0.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009    3.1273   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1349    0.4802    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1926   -0.8221    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366   -1.6715    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4355   -1.6850    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902   -0.8746   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1559    0.0726   -1.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -1.4372    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -0.7863    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -1.2084    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -1.5615   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -0.5810   -1.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    1.3427    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    1.3938    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    0.2629    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796    0.2297    0.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049    1.2909    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5161    1.1334   -1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426    0.2119   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0666   -0.0662   -2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0848   -0.5814   -3.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6655    0.8431   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3245   -0.2100    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1449    1.8656    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9594    1.9649    1.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885    1.3814    1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2551    2.3113    2.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -3.4173    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -4.0902    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -3.5264    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525   -1.8990    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    0.4077    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6883    3.0883    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    2.5303   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075    4.1800   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330    1.0881    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360   -2.4480    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2238   -2.4587    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9639   -0.4815   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591   -1.6271   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421    0.0769   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112   -2.4869    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891   -2.0044    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918   -2.5546   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -1.5536   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -0.9753   -2.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    2.2531    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    2.3490    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425    2.2353    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2122   -0.7262   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9881   -0.6678   -2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3392    0.9433   -2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5437    0.1258   -3.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3438    1.3369   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0803    0.1823    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9932    2.8210    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6516    1.3601    2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8441    0.4057    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5070    1.8665    2.6247 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
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25  3  1  0
 36 27  1  0
 20  6  1  0
 19  8  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 27 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 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  O   UNK     0       5.015  -6.006   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.540  -4.542   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.564  -3.399   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.086  -1.925   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.111  -0.787   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.631   0.690   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.108   1.013   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.067  -0.142   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.576   0.173   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.103   1.624   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.123   2.759   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.635   2.464   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.658   3.599   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.147   3.281   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.644   0.048   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.603  -1.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.076  -2.559   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.064  -3.720   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.537  -5.171   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.597  -2.883   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.075   6.006   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.297   4.676   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.059   3.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.420   1.951   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.563   0.895   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.906   1.655   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.587   3.165   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.736   4.198   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.207   3.717   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.531   2.199   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.367   1.180   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.691  -0.335   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.145  -0.808   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.345   4.740   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.822   4.260   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.145   2.742   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.597   2.269   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    5   15   17                                                  
CONECT   17   16   18   20                                                  
CONECT   18    3   17   19                                                  
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21   22                                                            
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   10   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   23   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   26   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0040636
HETATM    1  C1  UNL     1      -2.164  -3.333   1.078  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.700  -2.071   0.822  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.915  -0.936   0.701  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.545  -0.957   0.821  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.226   0.175   0.699  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.670   0.131   0.823  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.381   0.931  -0.123  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.721   0.533   0.068  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.953   1.142  -0.045  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.948   2.490  -0.445  1.00  0.00           O  
HETATM   11  C8  UNL     1       6.201   3.127  -0.566  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.135   0.480   0.217  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.193  -0.822   0.603  1.00  0.00           C  
HETATM   14  C11 UNL     1       7.337  -1.671   0.787  1.00  0.00           C  
HETATM   15  C12 UNL     1       8.435  -1.685   0.164  1.00  0.00           C  
HETATM   16  C13 UNL     1       8.890  -0.875  -0.938  1.00  0.00           C  
HETATM   17  O4  UNL     1       8.156   0.073  -1.526  1.00  0.00           O  
HETATM   18  C14 UNL     1       4.909  -1.437   0.716  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.745  -0.786   0.460  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.301  -1.208   0.491  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.977  -1.561  -0.962  1.00  0.00           C  
HETATM   22  O5  UNL     1       2.490  -0.581  -1.815  1.00  0.00           O  
HETATM   23  C18 UNL     1      -0.440   1.343   0.449  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.838   1.394   0.321  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.608   0.263   0.442  1.00  0.00           C  
HETATM   26  O6  UNL     1      -3.980   0.230   0.330  1.00  0.00           O  
HETATM   27  C21 UNL     1      -4.805   1.291   0.089  1.00  0.00           C  
HETATM   28  O7  UNL     1      -5.516   1.133  -1.109  1.00  0.00           O  
HETATM   29  C22 UNL     1      -6.543   0.212  -0.991  1.00  0.00           C  
HETATM   30  C23 UNL     1      -7.067  -0.066  -2.384  1.00  0.00           C  
HETATM   31  O8  UNL     1      -6.085  -0.581  -3.216  1.00  0.00           O  
HETATM   32  C24 UNL     1      -7.665   0.843  -0.199  1.00  0.00           C  
HETATM   33  O9  UNL     1      -8.325  -0.210   0.458  1.00  0.00           O  
HETATM   34  C25 UNL     1      -7.145   1.866   0.790  1.00  0.00           C  
HETATM   35  O10 UNL     1      -7.959   1.965   1.902  1.00  0.00           O  
HETATM   36  C26 UNL     1      -5.788   1.381   1.266  1.00  0.00           C  
HETATM   37  O11 UNL     1      -5.255   2.311   2.157  1.00  0.00           O  
HETATM   38  H1  UNL     1      -1.766  -3.417   2.108  1.00  0.00           H  
HETATM   39  H2  UNL     1      -2.950  -4.090   0.886  1.00  0.00           H  
HETATM   40  H3  UNL     1      -1.326  -3.526   0.388  1.00  0.00           H  
HETATM   41  H4  UNL     1      -0.052  -1.899   1.026  1.00  0.00           H  
HETATM   42  H5  UNL     1       2.002   0.408   1.836  1.00  0.00           H  
HETATM   43  H6  UNL     1       6.688   3.088   0.433  1.00  0.00           H  
HETATM   44  H7  UNL     1       6.813   2.530  -1.267  1.00  0.00           H  
HETATM   45  H8  UNL     1       6.108   4.180  -0.855  1.00  0.00           H  
HETATM   46  H9  UNL     1       7.033   1.088   0.180  1.00  0.00           H  
HETATM   47  H10 UNL     1       7.236  -2.448   1.620  1.00  0.00           H  
HETATM   48  H11 UNL     1       9.224  -2.459   0.508  1.00  0.00           H  
HETATM   49  H12 UNL     1       9.964  -0.481  -0.721  1.00  0.00           H  
HETATM   50  H13 UNL     1       9.159  -1.627  -1.777  1.00  0.00           H  
HETATM   51  H14 UNL     1       8.142   0.077  -2.512  1.00  0.00           H  
HETATM   52  H15 UNL     1       4.911  -2.487   1.028  1.00  0.00           H  
HETATM   53  H16 UNL     1       2.089  -2.004   1.192  1.00  0.00           H  
HETATM   54  H17 UNL     1       2.392  -2.555  -1.213  1.00  0.00           H  
HETATM   55  H18 UNL     1       0.883  -1.554  -1.126  1.00  0.00           H  
HETATM   56  H19 UNL     1       3.044  -0.975  -2.540  1.00  0.00           H  
HETATM   57  H20 UNL     1       0.141   2.253   0.347  1.00  0.00           H  
HETATM   58  H21 UNL     1      -2.315   2.349   0.121  1.00  0.00           H  
HETATM   59  H22 UNL     1      -4.242   2.235   0.017  1.00  0.00           H  
HETATM   60  H23 UNL     1      -6.212  -0.726  -0.495  1.00  0.00           H  
HETATM   61  H24 UNL     1      -7.988  -0.668  -2.366  1.00  0.00           H  
HETATM   62  H25 UNL     1      -7.339   0.943  -2.806  1.00  0.00           H  
HETATM   63  H26 UNL     1      -5.544   0.126  -3.658  1.00  0.00           H  
HETATM   64  H27 UNL     1      -8.344   1.337  -0.911  1.00  0.00           H  
HETATM   65  H28 UNL     1      -9.080   0.182   0.947  1.00  0.00           H  
HETATM   66  H29 UNL     1      -6.993   2.821   0.283  1.00  0.00           H  
HETATM   67  H30 UNL     1      -7.652   1.360   2.607  1.00  0.00           H  
HETATM   68  H31 UNL     1      -5.844   0.406   1.764  1.00  0.00           H  
HETATM   69  H32 UNL     1      -4.507   1.867   2.625  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   41
CONECT    5    6   23   23
CONECT    6    7   20   42
CONECT    7    8
CONECT    8    9    9   19
CONECT    9   10   12
CONECT   10   11
CONECT   11   43   44   45
CONECT   12   13   13   46
CONECT   13   14   18
CONECT   14   15   15   47
CONECT   15   16   48
CONECT   16   17   49   50
CONECT   17   51
CONECT   18   19   19   52
CONECT   19   20
CONECT   20   21   53
CONECT   21   22   54   55
CONECT   22   56
CONECT   23   24   57
CONECT   24   25   25   58
CONECT   25   26
CONECT   26   27
CONECT   27   28   36   59
CONECT   28   29
CONECT   29   30   32   60
CONECT   30   31   61   62
CONECT   31   63
CONECT   32   33   34   64
CONECT   33   65
CONECT   34   35   36   66
CONECT   35   67
CONECT   36   37   68
CONECT   37   69
END

HMDB0040636
     RDKit          3D
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside
 69 72  0  0  0  0  0  0  0  0999 V2000
   -2.1636   -3.3328    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -2.0707    0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -0.9359    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -0.9568    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    0.1748    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697    0.1309    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.9307   -0.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    0.5334    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529    1.1423   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475    2.4902   -0.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009    3.1273   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1349    0.4802    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1926   -0.8221    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366   -1.6715    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4355   -1.6850    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902   -0.8746   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1559    0.0726   -1.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -1.4372    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -0.7863    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -1.2084    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -1.5615   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -0.5810   -1.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    1.3427    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    1.3938    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    0.2629    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796    0.2297    0.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049    1.2909    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5161    1.1334   -1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426    0.2119   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0666   -0.0662   -2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0848   -0.5814   -3.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6655    0.8431   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3245   -0.2100    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1449    1.8656    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9594    1.9649    1.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885    1.3814    1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2551    2.3113    2.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -3.4173    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -4.0902    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -3.5264    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525   -1.8990    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    0.4077    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6883    3.0883    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    2.5303   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075    4.1800   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330    1.0881    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360   -2.4480    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2238   -2.4587    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9639   -0.4815   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591   -1.6271   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421    0.0769   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112   -2.4869    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891   -2.0044    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918   -2.5546   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -1.5536   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -0.9753   -2.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    2.2531    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    2.3490    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425    2.2353    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2122   -0.7262   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9881   -0.6678   -2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3392    0.9433   -2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5437    0.1258   -3.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3438    1.3369   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0803    0.1823    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9932    2.8210    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6516    1.3601    2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8441    0.4057    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5070    1.8665    2.6247 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
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25  3  1  0
 36 27  1  0
 20  6  1  0
 19  8  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 27 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₁₁

Average Molecular Weight

520.5257

Monoisotopic Molecular Weight

520.194461866

IUPAC Name

2-(hydroxymethyl)-6-{4-[3-(hydroxymethyl)-5-[(1Z)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-{4-[3-(hydroxymethyl)-5-[(1Z)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}oxane-3,4,5-triol

CAS Registry Number

107870-87-1

SMILES

COC1=CC(\C=C/CO)=CC2=C1OC(C2CO)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1

InChI Identifier

InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3-

InChI Key

SPWHQAUMLDQOFU-ARJAWSKDSA-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
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Coumaran
Benzofuran
Phenoxy compound
Phenol ether
Anisole
Styrene
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Oxane
Monosaccharide
Benzenoid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
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: HMDB0040636)
Cytoplasm (HMDB: HMDB0040636)

Fruits (FooDB: FOOD00871)

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
Water Solubility	0.39 g/L	ALOGPS
logP	0.82	ALOGPS
logP	-0.43	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	167.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	130.6 m³·mol⁻¹	ChemAxon
Polarizability	53.94 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
DarkChem	[M+H]+	221.515	31661259
DarkChem	[M-H]-	213.676	31661259
DeepCCS	[M+H]+	211.994	30932474
DeepCCS	[M-H]-	209.599	30932474
DeepCCS	[M-2H]-	242.482	30932474
DeepCCS	[M+Na]+	217.907	30932474
AllCCS	[M+H]+	223.0	32859911
AllCCS	[M+H-H2O]+	221.2	32859911
AllCCS	[M+NH4]+	224.6	32859911
AllCCS	[M+Na]+	225.1	32859911
AllCCS	[M-H]-	216.7	32859911
AllCCS	[M+Na-2H]-	218.6	32859911
AllCCS	[M+HCOO]-	220.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside	COC1=CC(\C=C/CO)=CC2=C1OC(C2CO)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1	4540.5	Standard polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside	COC1=CC(\C=C/CO)=CC2=C1OC(C2CO)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1	4406.0	Standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside	COC1=CC(\C=C/CO)=CC2=C1OC(C2CO)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1	4636.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,1TMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO)C(O)C(O)C1O	4535.4	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,1TMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O	4506.3	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,1TMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4488.4	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,1TMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4461.5	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,1TMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4441.5	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,1TMS,isomer #6	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4468.4	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O	4355.8	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TMS,isomer #10	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4336.4	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TMS,isomer #11	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4313.1	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TMS,isomer #12	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4340.1	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TMS,isomer #13	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4311.6	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TMS,isomer #14	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4312.8	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TMS,isomer #15	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4328.7	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4358.3	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4342.1	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4316.0	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4342.9	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TMS,isomer #6	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4325.4	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TMS,isomer #7	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4307.2	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TMS,isomer #8	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4286.4	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TMS,isomer #9	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4304.9	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4205.6	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #10	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4225.9	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #11	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4224.7	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #12	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4199.9	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #13	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4223.6	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #14	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4195.1	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #15	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4206.5	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #16	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4202.2	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #17	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4256.8	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #18	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4290.6	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #19	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4263.1	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4214.2	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #20	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4256.9	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4185.6	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4209.6	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4250.9	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #6	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4217.0	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #7	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4253.1	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #8	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4212.2	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TMS,isomer #9	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4235.6	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,4TMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4134.9	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,4TMS,isomer #10	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4160.0	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,4TMS,isomer #11	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4144.3	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,4TMS,isomer #12	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4190.9	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,4TMS,isomer #13	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4150.0	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,4TMS,isomer #14	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4138.8	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,4TMS,isomer #15	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4235.2	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,4TMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4105.3	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,4TMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4137.9	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,4TMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4091.8	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,4TMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4117.4	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,4TMS,isomer #6	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4102.6	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,4TMS,isomer #7	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4164.1	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,4TMS,isomer #8	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4214.6	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,4TMS,isomer #9	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4175.5	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,5TMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4056.0	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,5TMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4095.9	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,5TMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4055.7	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,5TMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4025.5	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,5TMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4138.0	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,5TMS,isomer #6	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4115.1	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,1TBDMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO)C(O)C(O)C1O	4747.2	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,1TBDMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O	4727.4	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,1TBDMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4708.0	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,1TBDMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4721.9	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,1TBDMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4700.8	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,1TBDMS,isomer #6	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4720.7	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TBDMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O	4827.4	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TBDMS,isomer #10	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4807.5	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TBDMS,isomer #11	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4795.6	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TBDMS,isomer #12	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4806.5	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TBDMS,isomer #13	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4792.7	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TBDMS,isomer #14	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4800.2	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TBDMS,isomer #15	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4814.8	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TBDMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4814.8	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TBDMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4817.1	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TBDMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4795.7	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TBDMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4812.1	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TBDMS,isomer #6	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4797.8	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TBDMS,isomer #7	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4797.2	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TBDMS,isomer #8	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4781.4	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,2TBDMS,isomer #9	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4789.6	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #1	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4880.8	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #10	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4911.9	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #11	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4889.1	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #12	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4872.1	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #13	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4882.1	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #14	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4865.4	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #15	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4872.5	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #16	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4887.3	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #17	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(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)C1O	4920.2	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #18	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4949.4	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #19	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4930.9	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #2	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4893.5	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #20	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO)C=C3C2CO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4923.0	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #3	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4877.9	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #4	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4883.0	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #5	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4911.3	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #6	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4890.9	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #7	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4908.5	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #8	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4888.8	Semi standard non polar	33892256
(7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside,3TBDMS,isomer #9	COC1=CC(C2OC3=C(OC)C=C(/C=C\CO[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4899.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zmr-9301850000-f871d5b53470909156b1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-006t-8300029000-bbec37ce5bfd6289fc67	2017-10-06	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 - (7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside 10V, Positive-QTOF	splash10-0zml-0009360000-8575bcd5818390591798	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside 20V, Positive-QTOF	splash10-0006-0109100000-86b35563ea1d89927712	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside 40V, Positive-QTOF	splash10-114l-0914000000-12dbb3a4e3e68d0bad27	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside 10V, Negative-QTOF	splash10-014r-0207390000-86cf65dc725dba0d8cd5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside 20V, Negative-QTOF	splash10-0553-0109310000-376a23ac64baf7fd951e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside 40V, Negative-QTOF	splash10-054o-1119000000-f7e746c6c4640cd5d25e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside 10V, Negative-QTOF	splash10-014i-0000390000-ab15017a5618095e55e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside 20V, Negative-QTOF	splash10-0629-1003920000-7970c7ea83805e81b1e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside 40V, Negative-QTOF	splash10-016r-1249440000-16659d410257d932c542	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside 10V, Positive-QTOF	splash10-0fk9-0103290000-d4540a206d81417ace42	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside 20V, Positive-QTOF	splash10-006x-0209640000-fdbea89a01a827b47e9b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside 40V, Positive-QTOF	splash10-00r2-4309500000-d1f88e26dfa63cda65b7	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB020427

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752879

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 (7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside (HMDB0040636)

MOL for HMDB0040636 ((7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside)

3D MOL for HMDB0040636 ((7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside)

3D SDF for HMDB0040636 ((7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside)

3D-SDF for HMDB0040636 ((7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside)

PDB for HMDB0040636 ((7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside)

3D PDB for HMDB0040636 ((7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside)

SMILES for HMDB0040636 ((7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside)

INCHI for HMDB0040636 ((7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside)

Structure for HMDB0040636 ((7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside)

3D Structure for HMDB0040636 ((7'S,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra