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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:40 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029482

Secondary Accession Numbers

HMDB29482

Metabolite Identification

Common Name

Didymin

Description

Didymin belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Didymin is found, on average, in the highest concentration within a few different foods, such as sweet oranges (Citrus sinensis), mandarin orange (clementine, tangerine), and grapefruits (Citrus X paradisi). Didymin has also been detected, but not quantified in, several different foods, such as citrus, teas (Camellia sinensis), red tea, green tea, and grapefruit/pummelo hybrids (Citrus paradisi X Citrus maxima). This could make didymin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Didymin.

Structure

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

  Mrv0541 02241217402D          

 42 46  0  0  0  0            999 V2000
    0.3568    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5004   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0718    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0029482
     RDKit          3D
Didymin
 76 80  0  0  0  0  0  0  0  0999 V2000
   11.5114    0.9858    2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5496   -0.0451    2.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 75  1  0
 42 76  1  0
M  END

  Mrv0541 02241217402D          

 42 46  0  0  0  0            999 V2000
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   -1.0718    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7878   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7878   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7878    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 37  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 39  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029482

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3

> <INCHI_KEY>
RMCRQBAILCLJGU-UHFFFAOYSA-N

> <FORMULA>
C28H34O14

> <MOLECULAR_WEIGHT>
594.5612

> <EXACT_MASS>
594.194855796

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
59.40938459454453

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.010991665999998818

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.914314839854367

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.835389961231096

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
138.7861

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029482
     RDKit          3D
Didymin
 76 80  0  0  0  0  0  0  0  0999 V2000
   11.5114    0.9858    2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5496   -0.0451    2.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4375   -0.0666    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2816    0.9271    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1803    0.9141   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2184   -0.0684   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -0.0429   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -1.0261   -2.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -0.7558   -3.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744   -0.6745   -4.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306   -0.5739   -2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891   -0.6161   -3.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.8352   -4.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329   -0.4460   -2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -0.2308   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.0550   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -0.0494   -1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -1.0408   -0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -0.5602    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -1.6732    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052   -1.1879    1.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997   -0.6335    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9880    0.6504    1.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0468    1.1647    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2194    2.6381    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3421    0.4665    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3722    1.0360    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1609   -1.0043    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2300   -1.7056    1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9049   -1.4877    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0872   -1.2802    2.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763    0.3901    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.3528    1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    1.6101    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514    2.7659    0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    1.3445   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    1.5976   -1.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -0.1912   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -0.3597   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449   -0.3217   -0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3938   -1.0633    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4977   -1.0688    1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8623    1.1382    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1274    1.9624    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3682    0.6829    2.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0272    1.7367    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1012    1.7296   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302    0.9556   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -2.0591   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1517   -0.7221   -2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -0.8713   -5.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -0.4886   -3.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -0.2096   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -0.0799   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -2.4194    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -2.2611    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168   -0.6293   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8416    0.9333   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    2.8640    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846    3.2206    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9586    2.9569    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5952    0.6143    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2102    1.0250    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1358   -1.0910   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3770   -1.4172    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7558   -2.5460    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9813   -0.3145    3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    0.6229    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943    0.1023    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    1.7682    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    3.3567    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    2.0314   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    1.4697   -2.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390   -0.0192    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719   -1.8573    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6081   -1.8814    2.3004 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 15 38  1  0
 38 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42  3  1  0
 40  7  1  0
 39 11  1  0
 36 17  1  0
 30 22  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 41 75  1  0
 42 76  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.666   1.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.001   2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.335   1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.335   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.666   0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.667  -0.385   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.002   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.002   1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.667   2.695   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.667   4.235   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.001   4.235   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.334  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.334  -1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.669  -2.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.004  -1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.004  -0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.669   0.385   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.666  -0.385   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.333  -0.385   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.668   0.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.002  -0.385   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.334   0.385   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.669  -0.385   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.669  -1.925   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -10.004  -2.695   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.004  -4.235   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.666   2.695   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.001   1.925   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.333   2.695   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.668   1.925   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.002   2.695   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -10.004   1.925   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.004   0.385   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.336  -0.385   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.336  -1.925   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -12.671  -2.695   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.333   4.235   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      11.336  -2.695   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.671  -1.925   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.671   0.385   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5   19                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    3    9   11                                                  
CONECT   11   10                                                            
CONECT   12    2                                                            
CONECT   13    8   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   40                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17                                                       
CONECT   19    6   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   20   29   31                                                  
CONECT   31   30   32   39                                                  
CONECT   32   22   31   33                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   25   34   36                                                  
CONECT   36   35   37   42                                                  
CONECT   37   27   36   38                                                  
CONECT   38   37                                                            
CONECT   39   31                                                            
CONECT   40   16   41                                                       
CONECT   41   40                                                            
CONECT   42   36                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0029482
HETATM    1  C1  UNL     1      11.511   0.986   2.224  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.550  -0.045   2.315  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.437  -0.067   1.482  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.282   0.927   0.567  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.180   0.914  -0.265  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.218  -0.068  -0.214  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.074  -0.043  -1.109  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.226  -1.026  -2.277  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.066  -0.756  -3.169  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.174  -0.675  -4.417  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.731  -0.574  -2.579  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.589  -0.616  -3.351  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.697  -0.835  -4.718  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.333  -0.446  -2.801  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.254  -0.231  -1.445  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.047  -0.055  -0.837  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.240  -0.049  -1.364  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.052  -1.041  -0.819  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.051  -0.560   0.008  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.621  -1.673   0.839  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.605  -1.188   1.652  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.700  -0.633   1.067  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.988   0.650   1.542  1.00  0.00           O  
HETATM   24  C17 UNL     1      -7.047   1.165   0.806  1.00  0.00           C  
HETATM   25  C18 UNL     1      -7.219   2.638   1.016  1.00  0.00           C  
HETATM   26  C19 UNL     1      -8.342   0.467   1.185  1.00  0.00           C  
HETATM   27  O8  UNL     1      -9.372   1.036   0.420  1.00  0.00           O  
HETATM   28  C20 UNL     1      -8.161  -1.004   0.816  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.230  -1.706   1.349  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.905  -1.488   1.491  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.087  -1.280   2.877  1.00  0.00           O  
HETATM   32  C22 UNL     1      -2.376   0.390   1.006  1.00  0.00           C  
HETATM   33  O11 UNL     1      -1.374  -0.353   1.629  1.00  0.00           O  
HETATM   34  C23 UNL     1      -1.866   1.610   0.308  1.00  0.00           C  
HETATM   35  O12 UNL     1      -2.551   2.766   0.645  1.00  0.00           O  
HETATM   36  C24 UNL     1      -1.798   1.344  -1.158  1.00  0.00           C  
HETATM   37  O13 UNL     1      -2.949   1.598  -1.858  1.00  0.00           O  
HETATM   38  C25 UNL     1       2.433  -0.191  -0.674  1.00  0.00           C  
HETATM   39  C26 UNL     1       3.683  -0.360  -1.216  1.00  0.00           C  
HETATM   40  O14 UNL     1       4.845  -0.322  -0.463  1.00  0.00           O  
HETATM   41  C27 UNL     1       7.394  -1.063   0.717  1.00  0.00           C  
HETATM   42  C28 UNL     1       8.498  -1.069   1.565  1.00  0.00           C  
HETATM   43  H1  UNL     1      11.862   1.138   1.176  1.00  0.00           H  
HETATM   44  H2  UNL     1      11.127   1.962   2.584  1.00  0.00           H  
HETATM   45  H3  UNL     1      12.368   0.683   2.878  1.00  0.00           H  
HETATM   46  H4  UNL     1      10.027   1.737   0.489  1.00  0.00           H  
HETATM   47  H5  UNL     1       8.101   1.730  -0.978  1.00  0.00           H  
HETATM   48  H6  UNL     1       5.930   0.956  -1.602  1.00  0.00           H  
HETATM   49  H7  UNL     1       6.253  -2.059  -1.917  1.00  0.00           H  
HETATM   50  H8  UNL     1       7.152  -0.722  -2.814  1.00  0.00           H  
HETATM   51  H9  UNL     1       1.878  -0.871  -5.310  1.00  0.00           H  
HETATM   52  H10 UNL     1       0.450  -0.489  -3.462  1.00  0.00           H  
HETATM   53  H11 UNL     1      -1.198  -0.210  -2.452  1.00  0.00           H  
HETATM   54  H12 UNL     1      -3.865  -0.080  -0.526  1.00  0.00           H  
HETATM   55  H13 UNL     1      -4.118  -2.419   0.149  1.00  0.00           H  
HETATM   56  H14 UNL     1      -2.850  -2.261   1.362  1.00  0.00           H  
HETATM   57  H15 UNL     1      -5.717  -0.629  -0.024  1.00  0.00           H  
HETATM   58  H16 UNL     1      -6.842   0.933  -0.260  1.00  0.00           H  
HETATM   59  H17 UNL     1      -8.314   2.864   0.862  1.00  0.00           H  
HETATM   60  H18 UNL     1      -6.685   3.221   0.229  1.00  0.00           H  
HETATM   61  H19 UNL     1      -6.959   2.957   2.033  1.00  0.00           H  
HETATM   62  H20 UNL     1      -8.595   0.614   2.235  1.00  0.00           H  
HETATM   63  H21 UNL     1     -10.210   1.025   0.955  1.00  0.00           H  
HETATM   64  H22 UNL     1      -8.136  -1.091  -0.277  1.00  0.00           H  
HETATM   65  H23 UNL     1      -9.377  -1.417   2.276  1.00  0.00           H  
HETATM   66  H24 UNL     1      -6.756  -2.546   1.274  1.00  0.00           H  
HETATM   67  H25 UNL     1      -6.981  -0.315   3.068  1.00  0.00           H  
HETATM   68  H26 UNL     1      -3.131   0.623   1.789  1.00  0.00           H  
HETATM   69  H27 UNL     1      -1.094   0.102   2.445  1.00  0.00           H  
HETATM   70  H28 UNL     1      -0.806   1.768   0.664  1.00  0.00           H  
HETATM   71  H29 UNL     1      -2.041   3.357   1.265  1.00  0.00           H  
HETATM   72  H30 UNL     1      -1.012   2.031  -1.593  1.00  0.00           H  
HETATM   73  H31 UNL     1      -2.769   1.470  -2.810  1.00  0.00           H  
HETATM   74  H32 UNL     1       2.339  -0.019   0.397  1.00  0.00           H  
HETATM   75  H33 UNL     1       6.672  -1.857   0.801  1.00  0.00           H  
HETATM   76  H34 UNL     1       8.608  -1.881   2.300  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   46
CONECT    5    6    6   47
CONECT    6    7   41
CONECT    7    8   40   48
CONECT    8    9   49   50
CONECT    9   10   10   11
CONECT   11   12   12   39
CONECT   12   13   14
CONECT   13   51
CONECT   14   15   15   52
CONECT   15   16   38
CONECT   16   17
CONECT   17   18   36   53
CONECT   18   19
CONECT   19   20   32   54
CONECT   20   21   55   56
CONECT   21   22
CONECT   22   23   30   57
CONECT   23   24
CONECT   24   25   26   58
CONECT   25   59   60   61
CONECT   26   27   28   62
CONECT   27   63
CONECT   28   29   30   64
CONECT   29   65
CONECT   30   31   66
CONECT   31   67
CONECT   32   33   34   68
CONECT   33   69
CONECT   34   35   36   70
CONECT   35   71
CONECT   36   37   72
CONECT   37   73
CONECT   38   39   39   74
CONECT   39   40
CONECT   41   42   42   75
CONECT   42   76
END

HMDB0029482
     RDKit          3D
Didymin
 76 80  0  0  0  0  0  0  0  0999 V2000
   11.5114    0.9858    2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5496   -0.0451    2.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4375   -0.0666    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2816    0.9271    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1803    0.9141   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2184   -0.0684   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -0.0429   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -1.0261   -2.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -0.7558   -3.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744   -0.6745   -4.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306   -0.5739   -2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891   -0.6161   -3.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.8352   -4.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329   -0.4460   -2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -0.2308   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.0550   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -0.0494   -1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -1.0408   -0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -0.5602    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -1.6732    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052   -1.1879    1.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997   -0.6335    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9880    0.6504    1.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0468    1.1647    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2194    2.6381    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3421    0.4665    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3722    1.0360    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1609   -1.0043    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2300   -1.7056    1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9049   -1.4877    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0872   -1.2802    2.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763    0.3901    1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.3528    1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    1.6101    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514    2.7659    0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    1.3445   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    1.5976   -1.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -0.1912   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -0.3597   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449   -0.3217   -0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3938   -1.0633    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4977   -1.0688    1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8623    1.1382    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1274    1.9624    2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3682    0.6829    2.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0272    1.7367    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1012    1.7296   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302    0.9556   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -2.0591   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1517   -0.7221   -2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -0.8713   -5.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -0.4886   -3.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -0.2096   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -0.0799   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -2.4194    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -2.2611    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168   -0.6293   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8416    0.9333   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3138    2.8640    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846    3.2206    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9586    2.9569    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5952    0.6143    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2102    1.0250    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1358   -1.0910   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3770   -1.4172    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7558   -2.5460    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9813   -0.3145    3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    0.6229    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943    0.1023    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    1.7682    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    3.3567    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    2.0314   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    1.4697   -2.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390   -0.0192    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719   -1.8573    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6081   -1.8814    2.3004 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 15 38  1  0
 38 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42  3  1  0
 40  7  1  0
 39 11  1  0
 36 17  1  0
 30 22  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 41 75  1  0
 42 76  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4'-Methoxy-5,7-dihydroxyflavanone-7-O-rutinoside	HMDB
Neoponcirin	HMDB

Chemical Formula

C₂₈H₃₄O₁₄

Average Molecular Weight

594.5612

Monoisotopic Molecular Weight

594.194855796

IUPAC Name

5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

14259-47-3

SMILES

COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O

InChI Identifier

InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3

InChI Key

RMCRQBAILCLJGU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Anisole
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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: HMDB0029482)
Cytoplasm (HMDB: HMDB0029482)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029482)

Source

Endogenous

Endogenous (HMDB: HMDB0029482)

Plant

Plant (HMDB: HMDB0029482)

Exogenous

Food

Food (HMDB: HMDB0029482)

Fruit

Citrus

Grapefruit (FooDB: FOOD00256)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Tea

Exogenous (HMDB: HMDB0029482)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	211 - 213 °C	Not Available
Boiling Point	896.60 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	636.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.720 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.01 g/L	ALOGPS
logP	-0.11	ALOGPS
logP	-0.011	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.84	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	138.79 m³·mol⁻¹	ChemAxon
Polarizability	59.41 Å³	ChemAxon
Number of Rings	5	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]+	233.086	31661259
DarkChem	[M-H]-	229.472	31661259
DeepCCS	[M+H]+	224.397	30932474
DeepCCS	[M-H]-	222.002	30932474
DeepCCS	[M-2H]-	254.887	30932474
DeepCCS	[M+Na]+	230.31	30932474
AllCCS	[M+H]+	233.8	32859911
AllCCS	[M+H-H2O]+	232.6	32859911
AllCCS	[M+NH4]+	234.8	32859911
AllCCS	[M+Na]+	235.1	32859911
AllCCS	[M-H]-	225.2	32859911
AllCCS	[M+Na-2H]-	227.7	32859911
AllCCS	[M+HCOO]-	230.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Didymin	COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O	5267.8	Standard polar	33892256
Didymin	COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O	4848.0	Standard non polar	33892256
Didymin	COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O	5305.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Didymin,1TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C3O2)C=C1	5150.1	Semi standard non polar	33892256
Didymin,1TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)C=C1	5108.8	Semi standard non polar	33892256
Didymin,1TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	5113.1	Semi standard non polar	33892256
Didymin,1TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5141.0	Semi standard non polar	33892256
Didymin,1TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5157.7	Semi standard non polar	33892256
Didymin,1TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5154.1	Semi standard non polar	33892256
Didymin,1TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5151.8	Semi standard non polar	33892256
Didymin,2TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5080.5	Semi standard non polar	33892256
Didymin,2TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4979.6	Semi standard non polar	33892256
Didymin,2TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4994.5	Semi standard non polar	33892256
Didymin,2TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5044.2	Semi standard non polar	33892256
Didymin,2TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5012.2	Semi standard non polar	33892256
Didymin,2TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4988.2	Semi standard non polar	33892256
Didymin,2TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5030.4	Semi standard non polar	33892256
Didymin,2TMS,isomer #16	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5074.8	Semi standard non polar	33892256
Didymin,2TMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5067.5	Semi standard non polar	33892256
Didymin,2TMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5090.6	Semi standard non polar	33892256
Didymin,2TMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5068.1	Semi standard non polar	33892256
Didymin,2TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)C=C1	5029.8	Semi standard non polar	33892256
Didymin,2TMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5086.1	Semi standard non polar	33892256
Didymin,2TMS,isomer #21	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	5099.1	Semi standard non polar	33892256
Didymin,2TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	5024.5	Semi standard non polar	33892256
Didymin,2TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5049.3	Semi standard non polar	33892256
Didymin,2TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5043.6	Semi standard non polar	33892256
Didymin,2TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5062.7	Semi standard non polar	33892256
Didymin,2TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5010.0	Semi standard non polar	33892256
Didymin,2TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	5021.3	Semi standard non polar	33892256
Didymin,2TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4993.3	Semi standard non polar	33892256
Didymin,3TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4901.6	Semi standard non polar	33892256
Didymin,3TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4909.0	Semi standard non polar	33892256
Didymin,3TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4871.1	Semi standard non polar	33892256
Didymin,3TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4928.3	Semi standard non polar	33892256
Didymin,3TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4930.4	Semi standard non polar	33892256
Didymin,3TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4972.2	Semi standard non polar	33892256
Didymin,3TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4955.4	Semi standard non polar	33892256
Didymin,3TMS,isomer #16	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4908.1	Semi standard non polar	33892256
Didymin,3TMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4878.6	Semi standard non polar	33892256
Didymin,3TMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4856.9	Semi standard non polar	33892256
Didymin,3TMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4892.0	Semi standard non polar	33892256
Didymin,3TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4925.4	Semi standard non polar	33892256
Didymin,3TMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4908.8	Semi standard non polar	33892256
Didymin,3TMS,isomer #21	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4865.4	Semi standard non polar	33892256
Didymin,3TMS,isomer #22	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4918.1	Semi standard non polar	33892256
Didymin,3TMS,isomer #23	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4858.0	Semi standard non polar	33892256
Didymin,3TMS,isomer #24	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4900.8	Semi standard non polar	33892256
Didymin,3TMS,isomer #25	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4879.5	Semi standard non polar	33892256
Didymin,3TMS,isomer #26	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4919.4	Semi standard non polar	33892256
Didymin,3TMS,isomer #27	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4883.4	Semi standard non polar	33892256
Didymin,3TMS,isomer #28	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4948.2	Semi standard non polar	33892256
Didymin,3TMS,isomer #29	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4895.3	Semi standard non polar	33892256
Didymin,3TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4964.9	Semi standard non polar	33892256
Didymin,3TMS,isomer #30	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4944.7	Semi standard non polar	33892256
Didymin,3TMS,isomer #31	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4923.5	Semi standard non polar	33892256
Didymin,3TMS,isomer #32	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4945.3	Semi standard non polar	33892256
Didymin,3TMS,isomer #33	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	5003.3	Semi standard non polar	33892256
Didymin,3TMS,isomer #34	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5012.4	Semi standard non polar	33892256
Didymin,3TMS,isomer #35	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4973.1	Semi standard non polar	33892256
Didymin,3TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4937.6	Semi standard non polar	33892256
Didymin,3TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4983.6	Semi standard non polar	33892256
Didymin,3TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	4921.6	Semi standard non polar	33892256
Didymin,3TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4894.1	Semi standard non polar	33892256
Didymin,3TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4853.0	Semi standard non polar	33892256
Didymin,3TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4905.5	Semi standard non polar	33892256
Didymin,4TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4793.0	Semi standard non polar	33892256
Didymin,4TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4841.1	Semi standard non polar	33892256
Didymin,4TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4801.7	Semi standard non polar	33892256
Didymin,4TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4752.0	Semi standard non polar	33892256
Didymin,4TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4814.1	Semi standard non polar	33892256
Didymin,4TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4750.7	Semi standard non polar	33892256
Didymin,4TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4782.4	Semi standard non polar	33892256
Didymin,4TMS,isomer #16	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4769.5	Semi standard non polar	33892256
Didymin,4TMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4764.0	Semi standard non polar	33892256
Didymin,4TMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4804.2	Semi standard non polar	33892256
Didymin,4TMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4791.4	Semi standard non polar	33892256
Didymin,4TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4765.3	Semi standard non polar	33892256
Didymin,4TMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4885.3	Semi standard non polar	33892256
Didymin,4TMS,isomer #21	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4756.4	Semi standard non polar	33892256
Didymin,4TMS,isomer #22	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4724.2	Semi standard non polar	33892256
Didymin,4TMS,isomer #23	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4764.7	Semi standard non polar	33892256
Didymin,4TMS,isomer #24	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4732.8	Semi standard non polar	33892256
Didymin,4TMS,isomer #25	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4765.3	Semi standard non polar	33892256
Didymin,4TMS,isomer #26	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4751.8	Semi standard non polar	33892256
Didymin,4TMS,isomer #27	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4744.6	Semi standard non polar	33892256
Didymin,4TMS,isomer #28	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4784.3	Semi standard non polar	33892256
Didymin,4TMS,isomer #29	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4764.6	Semi standard non polar	33892256
Didymin,4TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4733.8	Semi standard non polar	33892256
Didymin,4TMS,isomer #30	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4792.6	Semi standard non polar	33892256
Didymin,4TMS,isomer #31	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4773.6	Semi standard non polar	33892256
Didymin,4TMS,isomer #32	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4809.8	Semi standard non polar	33892256
Didymin,4TMS,isomer #33	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4792.4	Semi standard non polar	33892256
Didymin,4TMS,isomer #34	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4848.6	Semi standard non polar	33892256
Didymin,4TMS,isomer #35	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4886.9	Semi standard non polar	33892256
Didymin,4TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4774.5	Semi standard non polar	33892256
Didymin,4TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4778.1	Semi standard non polar	33892256
Didymin,4TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4745.1	Semi standard non polar	33892256
Didymin,4TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4789.5	Semi standard non polar	33892256
Didymin,4TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4820.6	Semi standard non polar	33892256
Didymin,4TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C)C(O)C5O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4857.5	Semi standard non polar	33892256
Didymin,1TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C3O2)C=C1	5403.3	Semi standard non polar	33892256
Didymin,1TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)C=C1	5369.7	Semi standard non polar	33892256
Didymin,1TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	5364.5	Semi standard non polar	33892256
Didymin,1TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	5387.8	Semi standard non polar	33892256
Didymin,1TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5410.9	Semi standard non polar	33892256
Didymin,1TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5410.3	Semi standard non polar	33892256
Didymin,1TBDMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	5392.2	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	5513.5	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5452.2	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5454.5	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	5468.7	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	5446.0	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5452.3	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5463.7	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #16	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	5503.3	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5514.5	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5534.1	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	5509.0	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C3O2)C=C1	5487.9	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5519.4	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #21	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	5519.0	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	5474.3	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	5493.4	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5497.8	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5505.4	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	5473.3	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	5470.5	Semi standard non polar	33892256
Didymin,2TBDMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC5OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	5451.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-7441290000-f19672e569568260db56	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (1 TMS) - 70eV, Positive	splash10-0002-7331009000-0b3592e4fad946f7ac5a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS ("Didymin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Didymin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Didymin 6V, Positive-QTOF	splash10-0006-0020090000-df259aa1ee3ac7a168c8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Didymin 6V, Positive-QTOF	splash10-0gw0-0980000000-790679bf779cba9ced56	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Didymin 6V, Positive-QTOF	splash10-01p9-0970000000-e3355972d2b8c61ce577	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Didymin 6V, Positive-QTOF	splash10-0006-0030090000-b187714caacb9f905240	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Didymin 6V, Positive-QTOF	splash10-0006-0020090000-c7879eacbbc115d0eed8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Didymin 6V, Positive-QTOF	splash10-000i-0091000000-3f8892e2b54749ab03cd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Didymin 6V, Positive-QTOF	splash10-000j-0391510000-410c70eec25b11be2f6f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Didymin 6V, Positive-QTOF	splash10-000i-0090030000-3275be6998913475f165	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Didymin 6V, Positive-QTOF	splash10-000i-0090030000-660ec55a6ec2498df0fd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Didymin 6V, Positive-QTOF	splash10-000i-0090030000-801701c80fb905c4cee5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Didymin 6V, Positive-QTOF	splash10-000i-0091000000-7937ca316fe65aa84023	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Didymin 6V, Positive-QTOF	splash10-01p9-0980000000-392d15f02ab2f6777f77	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Didymin 6V, Positive-QTOF	splash10-000j-0391410000-c0b98af134a46b661787	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didymin 10V, Negative-QTOF	splash10-000f-3490380000-4d255fb7584ab3878105	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didymin 20V, Negative-QTOF	splash10-000i-2590110000-49d0f437355f5323bdf9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didymin 40V, Negative-QTOF	splash10-00kr-2390000000-5e728be84d6bcb578e7d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didymin 10V, Negative-QTOF	splash10-0006-0030090000-d6a5cf4c786068643d09	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didymin 20V, Negative-QTOF	splash10-000l-0190070000-2d35a20054000a9231ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didymin 40V, Negative-QTOF	splash10-0f80-0970020000-e277effb9cf7acc7b4ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didymin 10V, Positive-QTOF	splash10-002s-0290260000-87e824e7ff71cf49eccf	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didymin 20V, Positive-QTOF	splash10-000i-0390100000-e833b7ae36c4c6aabdb4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didymin 40V, Positive-QTOF	splash10-0f79-0960000000-f3a1b2db7e551bbabb15	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didymin 10V, Positive-QTOF	splash10-000b-0080950000-1a2f0a20af4ac007f8a7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didymin 20V, Positive-QTOF	splash10-000i-0190200000-68ab296ebd5cadb0e15c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Didymin 40V, Positive-QTOF	splash10-0f79-0890000000-899b343ebc9b1b5ac1f7	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB000612

KNApSAcK ID

C00008223

Chemspider ID

77297

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85705

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1701111

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Hung JY, Hsu YL, Ko YC, Tsai YM, Yang CJ, Huang MS, Kuo PL: Didymin, a dietary flavonoid glycoside from citrus fruits, induces Fas-mediated apoptotic pathway in human non-small-cell lung cancer cells in vitro and in vivo. Lung Cancer. 2010 Jun;68(3):366-74. doi: 10.1016/j.lungcan.2009.08.013. Epub 2009 Sep 5. [PubMed:19733932 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Didymin (HMDB0029482)

MOL for HMDB0029482 (Didymin)

3D MOL for HMDB0029482 (Didymin)

3D SDF for HMDB0029482 (Didymin)

3D-SDF for HMDB0029482 (Didymin)

PDB for HMDB0029482 (Didymin)

3D PDB for HMDB0029482 (Didymin)

SMILES for HMDB0029482 (Didymin)

INCHI for HMDB0029482 (Didymin)

Structure for HMDB0029482 (Didymin)

3D Structure for HMDB0029482 (Didymin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra