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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:21:05 UTC

Update Date

2021-09-26 23:05:03 UTC

HMDB ID

HMDB0252461

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Forsythoside B

Description

2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Forsythoside b is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Forsythoside B is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004191517162D          

 53 57  0  0  0  0            999 V2000
    6.2226   -9.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -9.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -8.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -8.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -8.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -7.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -8.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -6.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239   -6.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -5.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0799   -5.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154   -4.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305   -4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2661   -3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866   -3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4221   -2.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5715   -4.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -3.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2359   -4.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -5.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -6.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -5.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -4.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -3.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -3.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -3.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -2.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -2.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102   -2.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -3.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -2.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -6.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -6.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -6.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -5.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -6.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -5.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044   -6.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249   -6.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098   -5.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303   -5.9541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -5.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -4.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -5.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611   -9.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407   -9.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461  -10.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105  -11.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665  -10.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515  -10.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
  9 21  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 36  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 40 47  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0252461
     RDKit          3D
Forsythoside B
 97101  0  0  0  0  0  0  0  0999 V2000
    1.7045   -3.6783   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -3.2234   -2.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -1.8979   -2.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -1.5962   -2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843   -1.2619   -1.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    0.0762   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    0.4082   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275    0.8907   -1.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247    1.3728    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    0.8129    1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765    1.3965    2.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802    1.2700    1.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1239   -0.0938    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646   -0.5322    2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4185   -1.7701    2.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2626   -2.6236    1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8332   -3.8880    1.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5383   -2.1856    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591   -3.0127   -0.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9734   -0.9232    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    2.1341    0.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    2.0525    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    2.7890    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    4.1138    0.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    4.8605   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    5.9014   -0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    6.6191   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343    6.5856   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    7.8163   -0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    5.8382   -2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    5.5981   -1.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    5.6830    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    4.9721    0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    0.5519    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985    0.2667   -0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.5145    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -0.8605    1.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595   -0.8192    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507   -1.4522    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741   -2.2207    1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134   -2.6071    1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1795   -3.3681    3.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804   -3.7902    3.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780   -4.5634    5.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   -3.4373    3.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -3.8402    4.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954   -2.6618    2.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -2.4693   -3.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -2.2302   -3.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112   -3.9441   -3.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658   -4.3626   -1.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -4.1318   -3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -3.6770   -4.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9805   -3.3880   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -0.5735   -3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    0.6889   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8268    0.0962   -1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    2.1456    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    0.9850    3.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3594    1.8916    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9999    0.1271    3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0078   -2.1665    3.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3611   -4.1764    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228   -2.6668   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238   -0.6123   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9307    2.3574    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    2.5848   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835    4.3015   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6224    4.9208    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    0.1013    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160   -0.3438   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629   -1.4283   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628   -2.2868    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2353   -3.6556    3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615   -4.9076    5.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4971   -5.1666   -3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -4.3265   -5.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 22 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  0
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 52  2  1  0
 34  6  1  0
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 11 63  1  0
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 47 91  1  0
 48 92  1  0
 49 93  1  0
 50 94  1  0
 51 95  1  0
 52 96  1  0
 53 97  1  0
M  END

  Mrv1533004191517162D          

 53 57  0  0  0  0            999 V2000
    6.2226   -9.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -9.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -8.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -8.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -8.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -7.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -8.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -6.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9239   -6.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -5.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0799   -5.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154   -4.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2661   -3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3130   -5.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -4.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -3.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -3.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -3.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -2.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -2.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102   -2.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -3.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -2.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6419   -6.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3044   -6.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249   -6.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7611   -9.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407   -9.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461  -10.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105  -11.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665  -10.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515  -10.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
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 16 18  1  0  0  0  0
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 18 20  2  0  0  0  0
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  9 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 36  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 40 47  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252461

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC3OCC(O)(CO)C3O)C2OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)32(50-15)53-29-27(44)31(47-9-8-17-3-6-19(37)21(39)11-17)51-22(12-48-33-30(45)34(46,13-35)14-49-33)28(29)52-23(40)7-4-16-2-5-18(36)20(38)10-16/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3

> <INCHI_KEY>
JMBINOWGIHWPJI-UHFFFAOYSA-N

> <FORMULA>
C34H44O19

> <MOLECULAR_WEIGHT>
756.707

> <EXACT_MASS>
756.247679197

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
74.83522449231101

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.4570736996666669

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.641420318014273

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.009667028487426

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9475494467417507

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
175.0733

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252461
     RDKit          3D
Forsythoside B
 97101  0  0  0  0  0  0  0  0999 V2000
    1.7045   -3.6783   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -3.2234   -2.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -1.8979   -2.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -1.5962   -2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843   -1.2619   -1.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    0.0762   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    0.4082   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275    0.8907   -1.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247    1.3728    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    0.8129    1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765    1.3965    2.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802    1.2700    1.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1239   -0.0938    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646   -0.5322    2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4185   -1.7701    2.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2626   -2.6236    1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8332   -3.8880    1.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5383   -2.1856    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591   -3.0127   -0.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9734   -0.9232    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    2.1341    0.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    2.0525    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    2.7890    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    4.1138    0.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    4.8605   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    5.9014   -0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    6.6191   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343    6.5856   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    7.8163   -0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    5.8382   -2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    5.5981   -1.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    5.6830    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    4.9721    0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    0.5519    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985    0.2667   -0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.5145    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -0.8605    1.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595   -0.8192    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507   -1.4522    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741   -2.2207    1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134   -2.6071    1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1795   -3.3681    3.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804   -3.7902    3.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780   -4.5634    5.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   -3.4373    3.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -3.8402    4.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954   -2.6618    2.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -2.4693   -3.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -2.2302   -3.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112   -3.9441   -3.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658   -4.3626   -1.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -4.1318   -3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -3.6770   -4.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640   -4.8011   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009   -3.1588   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394   -3.5380   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -3.3880   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -0.5735   -3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    0.6889   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -0.5943   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268    0.0962   -1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    2.1456    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    0.9850    3.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783    2.4971    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    1.8916    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408    1.7349    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9999    0.1271    3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0078   -2.1665    3.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3611   -4.1764    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228   -2.6668   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238   -0.6123   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353    2.4589   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    2.3574    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    2.5848   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835    4.3015   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    7.6915   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    6.1959   -2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902    8.3010   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    6.4337   -3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    4.8710   -2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747    6.4202   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    6.3791    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    4.9208    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    0.1013    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160   -0.3438   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629   -1.4283   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628   -2.2868    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2353   -3.6556    3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615   -4.9076    5.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -4.3855    5.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481   -2.4634    2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -2.3406   -4.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -1.5820   -3.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -4.5654   -3.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191   -4.4284   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -5.1666   -3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -4.3265   -5.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 27 28  1  0
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 28 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 22 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  2  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 34  6  1  0
 47 40  1  0
 20 13  1  0
 32 25  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  6 59  1  0
  7 60  1  0
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  9 62  1  0
 11 63  1  0
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 12 65  1  0
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 15 68  1  0
 17 69  1  0
 19 70  1  0
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 29 78  1  0
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 33 83  1  0
 34 84  1  0
 38 85  1  0
 39 86  1  0
 41 87  1  0
 42 88  1  0
 44 89  1  0
 46 90  1  0
 47 91  1  0
 48 92  1  0
 49 93  1  0
 50 94  1  0
 51 95  1  0
 52 96  1  0
 53 97  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      11.615 -17.463   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.084 -17.624   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.179 -16.378   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.647 -16.539   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.742 -15.293   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.368 -13.886   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.900 -13.725   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.805 -14.971   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.526 -12.318   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.058 -12.157   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.684 -10.751   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.216 -10.590   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.842  -9.183   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.937  -7.937   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.563  -6.530   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.095  -6.369   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.721  -4.962   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.000  -7.615   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.532  -7.454   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.374  -9.022   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.621 -11.072   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.090 -11.233   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.184  -9.988   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.811  -8.581   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.906  -7.335   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.366  -7.335   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.890  -5.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.136  -4.965   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.105  -3.821   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.166  -3.821   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.672  -4.141   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.381  -5.870   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.846  -5.394   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.463 -12.640   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.932 -12.801   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.026 -11.555   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.653 -10.149   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.495 -11.716   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.590 -10.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.058 -10.631   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.568 -12.038   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.100 -12.199   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.005 -10.953   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.537 -11.114   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.379  -9.547   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.284  -8.301   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.847  -9.386   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.021 -17.946   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.489 -18.107   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.926 -19.192   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.300 -20.599   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.458 -19.031   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.363 -20.277   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13                                                       
CONECT   21    9   22                                                       
CONECT   22   21   23   34                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   32                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   28   25   33                                                  
CONECT   33   32                                                            
CONECT   34   22    6   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   40                                                       
CONECT   48    4   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    2   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

COMPND    HMDB0252461
HETATM    1  C1  UNL     1       1.705  -3.678  -0.897  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.875  -3.223  -2.299  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.657  -1.898  -2.564  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.313  -1.596  -2.458  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.084  -1.262  -1.186  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.339   0.076  -0.971  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.680   0.408  -0.422  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.528   0.891  -1.452  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.725   1.373   0.674  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.169   0.813   1.906  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.277   1.397   2.414  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.580   1.270   1.709  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.124  -0.094   1.623  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.865  -0.532   2.728  1.00  0.00           C  
HETATM   15  C11 UNL     1      -6.418  -1.770   2.726  1.00  0.00           C  
HETATM   16  C12 UNL     1      -6.263  -2.624   1.633  1.00  0.00           C  
HETATM   17  O5  UNL     1      -6.833  -3.888   1.642  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.538  -2.186   0.559  1.00  0.00           C  
HETATM   19  O6  UNL     1      -5.359  -3.013  -0.558  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.973  -0.923   0.560  1.00  0.00           C  
HETATM   21  O7  UNL     1      -0.637   2.134   1.000  1.00  0.00           O  
HETATM   22  C15 UNL     1       0.436   2.053   0.146  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.641   2.789   0.619  1.00  0.00           C  
HETATM   24  O8  UNL     1       1.400   4.114   0.804  1.00  0.00           O  
HETATM   25  C17 UNL     1       0.997   4.861  -0.257  1.00  0.00           C  
HETATM   26  O9  UNL     1       1.891   5.901  -0.565  1.00  0.00           O  
HETATM   27  C18 UNL     1       1.226   6.619  -1.552  1.00  0.00           C  
HETATM   28  C19 UNL     1      -0.234   6.586  -1.223  1.00  0.00           C  
HETATM   29  O10 UNL     1      -0.794   7.816  -0.944  1.00  0.00           O  
HETATM   30  C20 UNL     1      -0.993   5.838  -2.293  1.00  0.00           C  
HETATM   31  O11 UNL     1      -2.316   5.598  -1.919  1.00  0.00           O  
HETATM   32  C21 UNL     1      -0.243   5.683   0.019  1.00  0.00           C  
HETATM   33  O12 UNL     1      -1.400   4.972   0.134  1.00  0.00           O  
HETATM   34  C22 UNL     1       0.706   0.552   0.022  1.00  0.00           C  
HETATM   35  O13 UNL     1       1.998   0.267  -0.369  1.00  0.00           O  
HETATM   36  C23 UNL     1       2.832  -0.514   0.502  1.00  0.00           C  
HETATM   37  O14 UNL     1       2.278  -0.861   1.558  1.00  0.00           O  
HETATM   38  C24 UNL     1       4.160  -0.819   0.110  1.00  0.00           C  
HETATM   39  C25 UNL     1       5.151  -1.452   0.561  1.00  0.00           C  
HETATM   40  C26 UNL     1       5.474  -2.221   1.729  1.00  0.00           C  
HETATM   41  C27 UNL     1       6.813  -2.607   1.937  1.00  0.00           C  
HETATM   42  C28 UNL     1       7.180  -3.368   3.013  1.00  0.00           C  
HETATM   43  C29 UNL     1       6.280  -3.790   3.933  1.00  0.00           C  
HETATM   44  O15 UNL     1       6.678  -4.563   5.020  1.00  0.00           O  
HETATM   45  C30 UNL     1       4.971  -3.437   3.767  1.00  0.00           C  
HETATM   46  O16 UNL     1       4.019  -3.840   4.673  1.00  0.00           O  
HETATM   47  C31 UNL     1       4.595  -2.662   2.671  1.00  0.00           C  
HETATM   48  C32 UNL     1      -0.572  -2.469  -3.250  1.00  0.00           C  
HETATM   49  O17 UNL     1      -1.930  -2.230  -3.049  1.00  0.00           O  
HETATM   50  C33 UNL     1      -0.311  -3.944  -3.013  1.00  0.00           C  
HETATM   51  O18 UNL     1      -0.566  -4.363  -1.733  1.00  0.00           O  
HETATM   52  C34 UNL     1       1.165  -4.132  -3.296  1.00  0.00           C  
HETATM   53  O19 UNL     1       1.376  -3.677  -4.605  1.00  0.00           O  
HETATM   54  H1  UNL     1       1.564  -4.801  -0.883  1.00  0.00           H  
HETATM   55  H2  UNL     1       0.901  -3.159  -0.390  1.00  0.00           H  
HETATM   56  H3  UNL     1       2.639  -3.538  -0.275  1.00  0.00           H  
HETATM   57  H4  UNL     1       2.981  -3.388  -2.539  1.00  0.00           H  
HETATM   58  H5  UNL     1       0.270  -0.573  -3.000  1.00  0.00           H  
HETATM   59  H6  UNL     1      -0.209   0.689  -1.895  1.00  0.00           H  
HETATM   60  H7  UNL     1      -2.100  -0.594  -0.069  1.00  0.00           H  
HETATM   61  H8  UNL     1      -2.827   0.096  -1.938  1.00  0.00           H  
HETATM   62  H9  UNL     1      -2.548   2.146   0.473  1.00  0.00           H  
HETATM   63  H10 UNL     1      -3.458   0.985   3.460  1.00  0.00           H  
HETATM   64  H11 UNL     1      -3.078   2.497   2.569  1.00  0.00           H  
HETATM   65  H12 UNL     1      -5.359   1.892   2.246  1.00  0.00           H  
HETATM   66  H13 UNL     1      -4.541   1.735   0.672  1.00  0.00           H  
HETATM   67  H14 UNL     1      -6.000   0.127   3.598  1.00  0.00           H  
HETATM   68  H15 UNL     1      -7.008  -2.167   3.560  1.00  0.00           H  
HETATM   69  H16 UNL     1      -7.361  -4.176   2.451  1.00  0.00           H  
HETATM   70  H17 UNL     1      -4.823  -2.667  -1.336  1.00  0.00           H  
HETATM   71  H18 UNL     1      -4.424  -0.612  -0.306  1.00  0.00           H  
HETATM   72  H19 UNL     1       0.135   2.459  -0.841  1.00  0.00           H  
HETATM   73  H20 UNL     1       1.931   2.357   1.619  1.00  0.00           H  
HETATM   74  H21 UNL     1       2.464   2.585  -0.106  1.00  0.00           H  
HETATM   75  H22 UNL     1       0.884   4.301  -1.205  1.00  0.00           H  
HETATM   76  H23 UNL     1       1.540   7.692  -1.588  1.00  0.00           H  
HETATM   77  H24 UNL     1       1.424   6.196  -2.562  1.00  0.00           H  
HETATM   78  H25 UNL     1      -0.890   8.301  -1.798  1.00  0.00           H  
HETATM   79  H26 UNL     1      -1.007   6.434  -3.227  1.00  0.00           H  
HETATM   80  H27 UNL     1      -0.524   4.871  -2.544  1.00  0.00           H  
HETATM   81  H28 UNL     1      -2.875   6.420  -2.003  1.00  0.00           H  
HETATM   82  H29 UNL     1      -0.061   6.379   0.867  1.00  0.00           H  
HETATM   83  H30 UNL     1      -1.622   4.921   1.119  1.00  0.00           H  
HETATM   84  H31 UNL     1       0.490   0.101   1.002  1.00  0.00           H  
HETATM   85  H32 UNL     1       4.416  -0.344  -0.934  1.00  0.00           H  
HETATM   86  H33 UNL     1       6.063  -1.428  -0.178  1.00  0.00           H  
HETATM   87  H34 UNL     1       7.563  -2.287   1.228  1.00  0.00           H  
HETATM   88  H35 UNL     1       8.235  -3.656   3.147  1.00  0.00           H  
HETATM   89  H36 UNL     1       6.062  -4.908   5.736  1.00  0.00           H  
HETATM   90  H37 UNL     1       4.129  -4.386   5.488  1.00  0.00           H  
HETATM   91  H38 UNL     1       3.548  -2.463   2.619  1.00  0.00           H  
HETATM   92  H39 UNL     1      -0.428  -2.341  -4.365  1.00  0.00           H  
HETATM   93  H40 UNL     1      -2.261  -1.582  -3.715  1.00  0.00           H  
HETATM   94  H41 UNL     1      -0.931  -4.565  -3.698  1.00  0.00           H  
HETATM   95  H42 UNL     1      -1.519  -4.428  -1.484  1.00  0.00           H  
HETATM   96  H43 UNL     1       1.497  -5.167  -3.220  1.00  0.00           H  
HETATM   97  H44 UNL     1       1.053  -4.327  -5.272  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   52   57
CONECT    3    4
CONECT    4    5   48   58
CONECT    5    6
CONECT    6    7   34   59
CONECT    7    8    9   60
CONECT    8   61
CONECT    9   10   21   62
CONECT   10   11
CONECT   11   12   63   64
CONECT   12   13   65   66
CONECT   13   14   14   20
CONECT   14   15   67
CONECT   15   16   16   68
CONECT   16   17   18
CONECT   17   69
CONECT   18   19   20   20
CONECT   19   70
CONECT   20   71
CONECT   21   22
CONECT   22   23   34   72
CONECT   23   24   73   74
CONECT   24   25
CONECT   25   26   32   75
CONECT   26   27
CONECT   27   28   76   77
CONECT   28   29   30   32
CONECT   29   78
CONECT   30   31   79   80
CONECT   31   81
CONECT   32   33   82
CONECT   33   83
CONECT   34   35   84
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39   39   85
CONECT   39   40   86
CONECT   40   41   41   47
CONECT   41   42   87
CONECT   42   43   43   88
CONECT   43   44   45
CONECT   44   89
CONECT   45   46   47   47
CONECT   46   90
CONECT   47   91
CONECT   48   49   50   92
CONECT   49   93
CONECT   50   51   52   94
CONECT   51   95
CONECT   52   53   96
CONECT   53   97
END

HMDB0252461
     RDKit          3D
Forsythoside B
 97101  0  0  0  0  0  0  0  0999 V2000
    1.7045   -3.6783   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -3.2234   -2.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -1.8979   -2.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -1.5962   -2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843   -1.2619   -1.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    0.0762   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    0.4082   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275    0.8907   -1.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247    1.3728    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    0.8129    1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765    1.3965    2.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802    1.2700    1.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1239   -0.0938    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646   -0.5322    2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4185   -1.7701    2.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2626   -2.6236    1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8332   -3.8880    1.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5383   -2.1856    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591   -3.0127   -0.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9734   -0.9232    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    2.1341    0.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    2.0525    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    2.7890    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    4.1138    0.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    4.8605   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    5.9014   -0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    6.6191   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343    6.5856   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    7.8163   -0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    5.8382   -2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    5.5981   -1.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    5.6830    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    4.9721    0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    0.5519    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985    0.2667   -0.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.5145    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -0.8605    1.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595   -0.8192    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507   -1.4522    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4741   -2.2207    1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134   -2.6071    1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1795   -3.3681    3.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804   -3.7902    3.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780   -4.5634    5.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   -3.4373    3.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -3.8402    4.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954   -2.6618    2.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -2.4693   -3.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -2.2302   -3.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112   -3.9441   -3.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658   -4.3626   -1.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -4.1318   -3.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -3.6770   -4.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640   -4.8011   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009   -3.1588   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394   -3.5380   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -3.3880   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -0.5735   -3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    0.6889   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -0.5943   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268    0.0962   -1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5477    2.1456    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    0.9850    3.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783    2.4971    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    1.8916    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408    1.7349    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9999    0.1271    3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0078   -2.1665    3.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3611   -4.1764    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228   -2.6668   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238   -0.6123   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353    2.4589   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    2.3574    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    2.5848   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835    4.3015   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    7.6915   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    6.1959   -2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902    8.3010   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    6.4337   -3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    4.8710   -2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747    6.4202   -2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    6.3791    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224    4.9208    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896    0.1013    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160   -0.3438   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629   -1.4283   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628   -2.2868    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2353   -3.6556    3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615   -4.9076    5.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -4.3855    5.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481   -2.4634    2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -2.3406   -4.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -1.5820   -3.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -4.5654   -3.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191   -4.4284   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -5.1666   -3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -4.3265   -5.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 22 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  3
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  2  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 34  6  1  0
 47 40  1  0
 20 13  1  0
 32 25  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  6 59  1  0
  7 60  1  0
  8 61  1  0
  9 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 14 67  1  0
 15 68  1  0
 17 69  1  0
 19 70  1  0
 20 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 25 75  1  0
 27 76  1  0
 27 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 38 85  1  0
 39 86  1  0
 41 87  1  0
 42 88  1  0
 44 89  1  0
 46 90  1  0
 47 91  1  0
 48 92  1  0
 49 93  1  0
 50 94  1  0
 51 95  1  0
 52 96  1  0
 53 97  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₄H₄₄O₁₉

Average Molecular Weight

756.707

Monoisotopic Molecular Weight

756.247679197

IUPAC Name

2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC3OCC(O)(CO)C3O)C2OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)32(50-15)53-29-27(44)31(47-9-8-17-3-6-19(37)21(39)11-17)51-22(12-48-33-30(45)34(46,13-35)14-49-33)28(29)52-23(40)7-4-16-2-5-18(36)20(38)10-16/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3

InChI Key

JMBINOWGIHWPJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Tyrosol derivative
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Oxane
Fatty acyl
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Oxolane
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Acetal
Carbonyl group
Primary alcohol
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.41	ALOGPS
logP	-0.46	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	175.07 m³·mol⁻¹	ChemAxon
Polarizability	74.84 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
DeepCCS	[M+H]+	259.456	30932474
DeepCCS	[M-H]-	257.476	30932474
DeepCCS	[M-2H]-	290.715	30932474
DeepCCS	[M+Na]+	265.196	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Forsythoside B	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC3OCC(O)(CO)C3O)C2OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O	6418.5	Standard polar	33892256
Forsythoside B	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC3OCC(O)(CO)C3O)C2OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O	5606.6	Standard non polar	33892256
Forsythoside B	CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC3OCC(O)(CO)C3O)C2OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O	6372.3	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 - Forsythoside B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythoside B GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-11-04	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 - Forsythoside B 10V, Positive-QTOF	splash10-0btl-0600246900-9d6263f4184819b8084d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forsythoside B 20V, Positive-QTOF	splash10-03dr-0900675400-58be881ab542b53b4e1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forsythoside B 40V, Positive-QTOF	splash10-00p0-7900011100-c9cce0ed95f4eb5bad79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forsythoside B 10V, Negative-QTOF	splash10-0a4i-0200004900-92927014d36e32985a5b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forsythoside B 20V, Negative-QTOF	splash10-05g0-8700906100-785ce26fbd011afdcbf0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forsythoside B 40V, Negative-QTOF	splash10-000i-5900401000-55775b551ce8b864e0e2	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

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

73157748

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Forsythoside B (HMDB0252461)

MOL for HMDB0252461 (Forsythoside B)

3D MOL for HMDB0252461 (Forsythoside B)

3D SDF for HMDB0252461 (Forsythoside B)

3D-SDF for HMDB0252461 (Forsythoside B)

PDB for HMDB0252461 (Forsythoside B)

3D PDB for HMDB0252461 (Forsythoside B)

SMILES for HMDB0252461 (Forsythoside B)

INCHI for HMDB0252461 (Forsythoside B)

Structure for HMDB0252461 (Forsythoside B)

3D Structure for HMDB0252461 (Forsythoside B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra