Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:21:01 UTC

Update Date

2021-09-26 23:05:03 UTC

HMDB ID

HMDB0252460

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Forsythiaside

Description

6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on 6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Forsythiaside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Forsythiaside 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


  Mrv1533004241522152D          

 44 47  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  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  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 13 27  1  0  0  0  0
 12 28  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 36 41  1  0  0  0  0
  5 42  1  0  0  0  0
  4 43  1  0  0  0  0
  3 44  1  0  0  0  0
M  END

HMDB0252460
     RDKit          3D
Forsythiaside
 80 83  0  0  0  0  0  0  0  0999 V2000
    2.0639    3.5791   -2.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    3.5955   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    2.4282   -0.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877    2.3665   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    1.1566    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468    0.4108   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799   -0.9257    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -0.7593    1.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -2.0126    1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -2.3290    0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -2.4467    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -2.7933    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4916   -2.9434    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3118   -1.8503    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6659   -1.9970    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1782   -3.2250    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5185   -3.3603    1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3284   -4.3071    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8611   -5.5334    1.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9885   -4.1763    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -3.0317    2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -3.6629    3.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183   -2.3469    1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -3.2866    1.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -1.7173    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.9121    0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567   -1.1269   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -2.0811   -1.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512   -0.3169   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6535   -0.5890   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838    0.1457   -1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7721   -0.2177   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9577    0.4473   -2.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2939    1.5220   -2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5011    2.2114   -2.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434    1.9176   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    3.0119   -0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    1.2277   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    3.4688    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299    4.0861    0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    4.5328    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    4.1155    1.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    4.8300   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    5.3648   -1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    2.5939   -2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    4.3362   -2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901    3.7770   -2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    3.6549   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    2.3954   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    0.2470   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    0.9261   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -1.4831   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -1.9134    2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735   -3.2438    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6079   -1.5047    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861   -3.7158   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674   -1.9852   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9002   -0.8884   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3361   -1.1485    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1360   -2.5646    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2818   -6.3753    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3147   -5.0286    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   -3.7545    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -3.8289    3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -1.4902    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -2.8735    2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -2.5084   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    0.5011    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -1.4333   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537   -1.0570   -3.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6296    0.1457   -3.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0984    1.8832   -3.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1636    3.2884    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857    1.5544   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    3.0913    1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498    3.8614    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160    5.4474    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    4.7248    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    5.6047   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    6.2942   -0.9519 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
  8  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
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
  4 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  2  1  0
 25  7  1  0
 38 31  1  0
 20 13  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  9 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 14 58  1  0
 15 59  1  0
 17 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 29 68  1  0
 30 69  1  0
 32 70  1  0
 33 71  1  0
 35 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
M  END


  Mrv1533004241522152D          

 44 47  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  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  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 13 27  1  0  0  0  0
 12 28  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 36 41  1  0  0  0  0
  5 42  1  0  0  0  0
  4 43  1  0  0  0  0
  3 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252460

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OCCC3=CC(O)=C(O)C=C3)C(O)C(O)C2OC(=O)C=CC2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3

> <INCHI_KEY>
DTOUWTJYUCZJQD-UHFFFAOYSA-N

> <FORMULA>
C29H36O15

> <MOLECULAR_WEIGHT>
624.592

> <EXACT_MASS>
624.205420459

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
62.0342361079031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.8194253603333341

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.64310901610186

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010180954297764

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324578303

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
148.40310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.14e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252460
     RDKit          3D
Forsythiaside
 80 83  0  0  0  0  0  0  0  0999 V2000
    2.0639    3.5791   -2.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    3.5955   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    2.4282   -0.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877    2.3665   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    1.1566    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468    0.4108   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799   -0.9257    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -0.7593    1.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -2.0126    1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -2.3290    0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -2.4467    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -2.7933    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4916   -2.9434    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3118   -1.8503    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6659   -1.9970    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1782   -3.2250    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5185   -3.3603    1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3284   -4.3071    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8611   -5.5334    1.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9885   -4.1763    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -3.0317    2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -3.6629    3.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183   -2.3469    1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -3.2866    1.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -1.7173    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.9121    0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567   -1.1269   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -2.0811   -1.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512   -0.3169   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6535   -0.5890   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838    0.1457   -1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7721   -0.2177   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9577    0.4473   -2.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2939    1.5220   -2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5011    2.2114   -2.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434    1.9176   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    3.0119   -0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    1.2277   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    3.4688    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299    4.0861    0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    4.5328    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    4.1155    1.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    4.8300   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    5.3648   -1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    2.5939   -2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    4.3362   -2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901    3.7770   -2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    3.6549   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    2.3954   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    0.2470   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    0.9261   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -1.4831   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -1.9134    2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735   -3.2438    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6079   -1.5047    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861   -3.7158   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674   -1.9852   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9002   -0.8884   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3361   -1.1485    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1360   -2.5646    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2818   -6.3753    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3147   -5.0286    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   -3.7545    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -3.8289    3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -1.4902    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -2.8735    2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -2.5084   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    0.5011    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -1.4333   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537   -1.0570   -3.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6296    0.1457   -3.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0984    1.8832   -3.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1636    3.2884    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857    1.5544   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    3.0913    1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498    3.8614    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160    5.4474    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    4.7248    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    5.6047   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    6.2942   -0.9519 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
  8  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
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
  4 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  2  1  0
 25  7  1  0
 38 31  1  0
 20 13  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  9 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 14 58  1  0
 15 59  1  0
 17 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 29 68  1  0
 30 69  1  0
 32 70  1  0
 33 71  1  0
 35 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5   43                                                  
CONECT    5    4    6   42                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   29                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
CONECT   26   21                                                            
CONECT   27   13                                                            
CONECT   28   12                                                            
CONECT   29   11   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42    5                                                            
CONECT   43    4                                                            
CONECT   44    3                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0252460
HETATM    1  C1  UNL     1       2.064   3.579  -2.452  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.369   3.595  -0.965  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.963   2.428  -0.336  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.588   2.366  -0.149  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.315   1.157   0.482  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.547   0.411  -0.297  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.880  -0.926   0.349  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.488  -0.759   1.583  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.061  -2.013   1.901  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.900  -2.329   0.835  1.00  0.00           O  
HETATM   11  C7  UNL     1      -4.230  -2.447   1.252  1.00  0.00           C  
HETATM   12  C8  UNL     1      -5.054  -2.793   0.009  1.00  0.00           C  
HETATM   13  C9  UNL     1      -6.492  -2.943   0.339  1.00  0.00           C  
HETATM   14  C10 UNL     1      -7.312  -1.850   0.277  1.00  0.00           C  
HETATM   15  C11 UNL     1      -8.666  -1.997   0.588  1.00  0.00           C  
HETATM   16  C12 UNL     1      -9.178  -3.225   0.954  1.00  0.00           C  
HETATM   17  O5  UNL     1     -10.519  -3.360   1.260  1.00  0.00           O  
HETATM   18  C13 UNL     1      -8.328  -4.307   1.008  1.00  0.00           C  
HETATM   19  O6  UNL     1      -8.861  -5.533   1.378  1.00  0.00           O  
HETATM   20  C14 UNL     1      -6.988  -4.176   0.703  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.931  -3.032   2.001  1.00  0.00           C  
HETATM   22  O7  UNL     1      -0.964  -3.663   3.222  1.00  0.00           O  
HETATM   23  C16 UNL     1       0.418  -2.347   1.832  1.00  0.00           C  
HETATM   24  O8  UNL     1       1.414  -3.287   1.936  1.00  0.00           O  
HETATM   25  C17 UNL     1       0.393  -1.717   0.433  1.00  0.00           C  
HETATM   26  O9  UNL     1       1.555  -0.912   0.355  1.00  0.00           O  
HETATM   27  C18 UNL     1       2.557  -1.127  -0.576  1.00  0.00           C  
HETATM   28  O10 UNL     1       2.409  -2.081  -1.376  1.00  0.00           O  
HETATM   29  C19 UNL     1       3.751  -0.317  -0.672  1.00  0.00           C  
HETATM   30  C20 UNL     1       4.654  -0.589  -1.586  1.00  0.00           C  
HETATM   31  C21 UNL     1       5.884   0.146  -1.780  1.00  0.00           C  
HETATM   32  C22 UNL     1       6.772  -0.218  -2.770  1.00  0.00           C  
HETATM   33  C23 UNL     1       7.958   0.447  -2.998  1.00  0.00           C  
HETATM   34  C24 UNL     1       8.294   1.522  -2.219  1.00  0.00           C  
HETATM   35  O11 UNL     1       9.501   2.211  -2.440  1.00  0.00           O  
HETATM   36  C25 UNL     1       7.443   1.918  -1.226  1.00  0.00           C  
HETATM   37  O12 UNL     1       7.797   3.012  -0.442  1.00  0.00           O  
HETATM   38  C26 UNL     1       6.244   1.228  -1.012  1.00  0.00           C  
HETATM   39  C27 UNL     1       0.088   3.469   0.761  1.00  0.00           C  
HETATM   40  O13 UNL     1      -1.030   4.086   0.203  1.00  0.00           O  
HETATM   41  C28 UNL     1       1.145   4.533   0.991  1.00  0.00           C  
HETATM   42  O14 UNL     1       2.087   4.115   1.933  1.00  0.00           O  
HETATM   43  C29 UNL     1       1.791   4.830  -0.324  1.00  0.00           C  
HETATM   44  O15 UNL     1       0.850   5.365  -1.192  1.00  0.00           O  
HETATM   45  H1  UNL     1       2.348   2.594  -2.877  1.00  0.00           H  
HETATM   46  H2  UNL     1       2.723   4.336  -2.928  1.00  0.00           H  
HETATM   47  H3  UNL     1       0.990   3.777  -2.645  1.00  0.00           H  
HETATM   48  H4  UNL     1       3.473   3.655  -0.864  1.00  0.00           H  
HETATM   49  H5  UNL     1       0.032   2.395  -1.106  1.00  0.00           H  
HETATM   50  H6  UNL     1      -0.183   0.247  -1.331  1.00  0.00           H  
HETATM   51  H7  UNL     1      -1.544   0.926  -0.425  1.00  0.00           H  
HETATM   52  H8  UNL     1      -1.585  -1.483  -0.288  1.00  0.00           H  
HETATM   53  H9  UNL     1      -2.576  -1.913   2.855  1.00  0.00           H  
HETATM   54  H10 UNL     1      -4.373  -3.244   2.004  1.00  0.00           H  
HETATM   55  H11 UNL     1      -4.608  -1.505   1.696  1.00  0.00           H  
HETATM   56  H12 UNL     1      -4.686  -3.716  -0.449  1.00  0.00           H  
HETATM   57  H13 UNL     1      -4.967  -1.985  -0.740  1.00  0.00           H  
HETATM   58  H14 UNL     1      -6.900  -0.888  -0.012  1.00  0.00           H  
HETATM   59  H15 UNL     1      -9.336  -1.149   0.547  1.00  0.00           H  
HETATM   60  H16 UNL     1     -11.136  -2.565   1.219  1.00  0.00           H  
HETATM   61  H17 UNL     1      -8.282  -6.375   1.436  1.00  0.00           H  
HETATM   62  H18 UNL     1      -6.315  -5.029   0.744  1.00  0.00           H  
HETATM   63  H19 UNL     1      -0.995  -3.755   1.135  1.00  0.00           H  
HETATM   64  H20 UNL     1      -0.071  -3.829   3.606  1.00  0.00           H  
HETATM   65  H21 UNL     1       0.536  -1.490   2.535  1.00  0.00           H  
HETATM   66  H22 UNL     1       2.144  -2.874   2.491  1.00  0.00           H  
HETATM   67  H23 UNL     1       0.424  -2.508  -0.342  1.00  0.00           H  
HETATM   68  H24 UNL     1       3.892   0.501   0.004  1.00  0.00           H  
HETATM   69  H25 UNL     1       4.474  -1.433  -2.259  1.00  0.00           H  
HETATM   70  H26 UNL     1       6.554  -1.057  -3.410  1.00  0.00           H  
HETATM   71  H27 UNL     1       8.630   0.146  -3.772  1.00  0.00           H  
HETATM   72  H28 UNL     1      10.098   1.883  -3.185  1.00  0.00           H  
HETATM   73  H29 UNL     1       7.164   3.288   0.281  1.00  0.00           H  
HETATM   74  H30 UNL     1       5.586   1.554  -0.224  1.00  0.00           H  
HETATM   75  H31 UNL     1      -0.204   3.091   1.754  1.00  0.00           H  
HETATM   76  H32 UNL     1      -1.850   3.861   0.706  1.00  0.00           H  
HETATM   77  H33 UNL     1       0.616   5.447   1.327  1.00  0.00           H  
HETATM   78  H34 UNL     1       2.858   4.725   1.857  1.00  0.00           H  
HETATM   79  H35 UNL     1       2.580   5.605  -0.160  1.00  0.00           H  
HETATM   80  H36 UNL     1       0.614   6.294  -0.952  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   43   48
CONECT    3    4
CONECT    4    5   39   49
CONECT    5    6
CONECT    6    7   50   51
CONECT    7    8   25   52
CONECT    8    9
CONECT    9   10   21   53
CONECT   10   11
CONECT   11   12   54   55
CONECT   12   13   56   57
CONECT   13   14   14   20
CONECT   14   15   58
CONECT   15   16   16   59
CONECT   16   17   18
CONECT   17   60
CONECT   18   19   20   20
CONECT   19   61
CONECT   20   62
CONECT   21   22   23   63
CONECT   22   64
CONECT   23   24   25   65
CONECT   24   66
CONECT   25   26   67
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   30   68
CONECT   30   31   69
CONECT   31   32   32   38
CONECT   32   33   70
CONECT   33   34   34   71
CONECT   34   35   36
CONECT   35   72
CONECT   36   37   38   38
CONECT   37   73
CONECT   38   74
CONECT   39   40   41   75
CONECT   40   76
CONECT   41   42   43   77
CONECT   42   78
CONECT   43   44   79
CONECT   44   80
END

HMDB0252460
     RDKit          3D
Forsythiaside
 80 83  0  0  0  0  0  0  0  0999 V2000
    2.0639    3.5791   -2.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    3.5955   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    2.4282   -0.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877    2.3665   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    1.1566    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468    0.4108   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799   -0.9257    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -0.7593    1.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -2.0126    1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -2.3290    0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -2.4467    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -2.7933    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4916   -2.9434    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3118   -1.8503    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6659   -1.9970    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1782   -3.2250    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5185   -3.3603    1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3284   -4.3071    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8611   -5.5334    1.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9885   -4.1763    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -3.0317    2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -3.6629    3.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183   -2.3469    1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -3.2866    1.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -1.7173    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.9121    0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567   -1.1269   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -2.0811   -1.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512   -0.3169   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6535   -0.5890   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838    0.1457   -1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7721   -0.2177   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9577    0.4473   -2.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2939    1.5220   -2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5011    2.2114   -2.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434    1.9176   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    3.0119   -0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    1.2277   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    3.4688    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299    4.0861    0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    4.5328    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    4.1155    1.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    4.8300   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    5.3648   -1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    2.5939   -2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    4.3362   -2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901    3.7770   -2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    3.6549   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    2.3954   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    0.2470   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    0.9261   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -1.4831   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -1.9134    2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735   -3.2438    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6079   -1.5047    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861   -3.7158   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674   -1.9852   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9002   -0.8884   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3361   -1.1485    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1360   -2.5646    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2818   -6.3753    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3147   -5.0286    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   -3.7545    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -3.8289    3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -1.4902    2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -2.8735    2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -2.5084   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    0.5011    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -1.4333   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537   -1.0570   -3.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6296    0.1457   -3.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0984    1.8832   -3.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1636    3.2884    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857    1.5544   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    3.0913    1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498    3.8614    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160    5.4474    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    4.7248    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    5.6047   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    6.2942   -0.9519 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
  8  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
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  3
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
  4 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  2  1  0
 25  7  1  0
 38 31  1  0
 20 13  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  9 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 14 58  1  0
 15 59  1  0
 17 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 29 68  1  0
 30 69  1  0
 32 70  1  0
 33 71  1  0
 35 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₉H₃₆O₁₅

Average Molecular Weight

624.592

Monoisotopic Molecular Weight

624.205420459

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OCCC3=CC(O)=C(O)C=C3)C(O)C(O)C2OC(=O)C=CC2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3

InChI Key

DTOUWTJYUCZJQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

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

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	1.1	ALOGPS
logP	0.82	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	148.4 m³·mol⁻¹	ChemAxon
Polarizability	62.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	230.251	30932474
DeepCCS	[M-H]-	228.147	30932474
DeepCCS	[M-2H]-	261.387	30932474
DeepCCS	[M+Na]+	236.087	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Forsythiaside	CC1OC(OCC2OC(OCCC3=CC(O)=C(O)C=C3)C(O)C(O)C2OC(=O)C=CC2=CC(O)=C(O)C=C2)C(O)C(O)C1O	6894.5	Standard polar	33892256
Forsythiaside	CC1OC(OCC2OC(OCCC3=CC(O)=C(O)C=C3)C(O)C(O)C2OC(=O)C=CC2=CC(O)=C(O)C=C2)C(O)C(O)C1O	5222.8	Standard non polar	33892256
Forsythiaside	CC1OC(OCC2OC(OCCC3=CC(O)=C(O)C=C3)C(O)C(O)C2OC(=O)C=CC2=CC(O)=C(O)C=C2)C(O)C(O)C1O	5579.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Forsythiaside GC-MS (TMS_2_16) - 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 - Forsythiaside 10V, Positive-QTOF	splash10-004r-0906614000-b171c49e5945f912ba72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forsythiaside 20V, Positive-QTOF	splash10-07br-0900221000-4325e6ae6d70412aa1b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forsythiaside 40V, Positive-QTOF	splash10-01bi-3910000000-a05435028949b93a169b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forsythiaside 10V, Negative-QTOF	splash10-00fr-0701749000-603a5cf038420283bf12	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forsythiaside 20V, Negative-QTOF	splash10-0079-4901420000-c933306a75926894acbc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Forsythiaside 40V, Negative-QTOF	splash10-0btl-6913120000-7f6a54365417443af8df	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3682224

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4484391

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 Forsythiaside (HMDB0252460)

MOL for HMDB0252460 (Forsythiaside)

3D MOL for HMDB0252460 (Forsythiaside)

3D SDF for HMDB0252460 (Forsythiaside)

3D-SDF for HMDB0252460 (Forsythiaside)

PDB for HMDB0252460 (Forsythiaside)

3D PDB for HMDB0252460 (Forsythiaside)

SMILES for HMDB0252460 (Forsythiaside)

INCHI for HMDB0252460 (Forsythiaside)

Structure for HMDB0252460 (Forsythiaside)

3D Structure for HMDB0252460 (Forsythiaside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra