Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:55:09 UTC

Update Date

2022-03-07 02:53:37 UTC

HMDB ID

HMDB0033207

Secondary Accession Numbers

HMDB33207

Metabolite Identification

Common Name

Coagulin R 3-glucoside

Description

Coagulin R 3-glucoside belongs to the class of organic compounds known as withanolide glycosides and derivatives. These are withanolides in which at least one hydroxyl group is glycosylated. Coagulin R 3-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061306592D          

 45 51  0  0  0  0            999 V2000
   -2.5760    0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332   -1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    1.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    1.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905   -1.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609    1.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    0.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293    0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    0.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009    2.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7141   -0.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    2.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    2.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -1.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4339   -0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4337    0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191    0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902    0.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189    1.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1481    0.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484   -1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628   -0.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  2  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0033207
     RDKit          3D
Coagulin R 3-glucoside
 93 99  0  0  0  0  0  0  0  0999 V2000
   -9.0796   -0.2417    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8158    0.4554    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7899    1.7614    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9494    2.4754    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5835    2.4754    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868    3.6986    0.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5707    1.7511   -0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734    0.3443    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635   -0.0799   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214    0.2845   -2.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750    0.6157   -0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -0.2919   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -0.9014   -2.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529   -1.7695   -2.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -1.5307   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652   -2.4181   -0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867   -1.4501    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -1.2653    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -2.5942   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007   -2.1588    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679   -0.9453   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    0.1771   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.1931    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.7125    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    0.8787    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    1.4928    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    0.8994   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.5136   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    1.2029   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727    1.9646    0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735    1.3881    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    0.6029    2.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127   -0.4642    1.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8308    0.5653    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1145    0.8195    0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640    0.8496   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6292    0.2516   -1.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    0.3496   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2224   -0.9933   -0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209   -0.2731   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281   -1.1598   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -2.3072   -0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -0.5887    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311   -1.1538    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6990   -0.3137    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8678   -0.0479    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8975   -1.3227    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4296    0.1627    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9115    1.9804    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9883    3.4808    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7918    2.6214    2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0983    0.3298    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7116    1.1731   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121   -0.5250   -2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    0.6099   -2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -1.5684   -2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -0.1301   -2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -2.8264   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -1.3949   -3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317   -3.2829   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -0.2677    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -1.7404    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -1.9025    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765   -3.0978   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -3.3832    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -3.0036    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -2.0651    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -1.2995   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327    0.7807   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    1.9815    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    0.7467    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    2.7866    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410    1.3699    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530    2.5794    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766    1.6714   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    1.9511   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787    2.2469    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0938    0.1482    2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7060    1.2740    3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253   -0.9249    2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100   -0.5345    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2590    0.3070    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6525    1.9558   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0033    0.8333   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1635    0.4811   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033   -1.5256   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    0.0910   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -0.8747   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -0.6815    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -2.2617    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -0.8796    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0253   -0.5595   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6779   -1.2846    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
  8 45  1  0
 45  2  1  0
 15  9  1  0
 43 21  1  0
 17 12  1  0
 43 25  1  0
 22 12  1  0
 38 29  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  8 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 29 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 38 85  1  0
 39 86  1  0
 40 87  1  0
 40 88  1  0
 44 89  1  0
 44 90  1  0
 44 91  1  0
 45 92  1  0
 45 93  1  0
M  END


  Mrv0541 05061306592D          

 45 51  0  0  0  0            999 V2000
   -2.5760    0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332   -1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    1.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    1.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905   -1.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609    1.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    0.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293    0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    0.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009    2.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7141   -0.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    2.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    2.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -1.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4339   -0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4337    0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191    0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902    0.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189    1.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1481    0.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484   -1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628   -0.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  2  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033207

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C)C(=O)OC(C1)C1(C)OC23CCC1(O)C2(C)CCC1C3CC=C2CC(CC(=O)C12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O11/c1-16-12-24(44-28(40)17(16)2)32(5)34(41)11-10-33(45-32)21-7-6-18-13-19(42-29-27(39)26(38)25(37)22(15-35)43-29)14-23(36)31(18,4)20(21)8-9-30(33,34)3/h6,19-22,24-27,29,35,37-39,41H,7-15H2,1-5H3

> <INCHI_KEY>
BVSRDECOTMKNFS-UHFFFAOYSA-N

> <FORMULA>
C34H48O11

> <MOLECULAR_WEIGHT>
632.7383

> <EXACT_MASS>
632.319662378

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
68.89741315736535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-15-hydroxy-10,14,16-trimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.522764461333332

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.939620568667017

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.167781272289643

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108354423346

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999998

> <JCHEM_REFRACTIVITY>
159.2077

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-15-hydroxy-10,14,16-trimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033207
     RDKit          3D
Coagulin R 3-glucoside
 93 99  0  0  0  0  0  0  0  0999 V2000
   -9.0796   -0.2417    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8158    0.4554    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7899    1.7614    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9494    2.4754    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5835    2.4754    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868    3.6986    0.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5707    1.7511   -0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734    0.3443    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635   -0.0799   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214    0.2845   -2.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750    0.6157   -0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -0.2919   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -0.9014   -2.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529   -1.7695   -2.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -1.5307   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652   -2.4181   -0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867   -1.4501    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -1.2653    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -2.5942   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007   -2.1588    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679   -0.9453   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    0.1771   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.1931    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.7125    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    0.8787    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    1.4928    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    0.8994   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.5136   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    1.2029   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727    1.9646    0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735    1.3881    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    0.6029    2.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127   -0.4642    1.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8308    0.5653    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1145    0.8195    0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640    0.8496   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6292    0.2516   -1.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    0.3496   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2224   -0.9933   -0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209   -0.2731   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281   -1.1598   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -2.3072   -0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -0.5887    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311   -1.1538    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6990   -0.3137    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8678   -0.0479    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8975   -1.3227    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4296    0.1627    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9115    1.9804    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9883    3.4808    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7918    2.6214    2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0983    0.3298    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7116    1.1731   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121   -0.5250   -2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    0.6099   -2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -1.5684   -2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -0.1301   -2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -2.8264   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -1.3949   -3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317   -3.2829   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -0.2677    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -1.7404    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -1.9025    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765   -3.0978   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -3.3832    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -3.0036    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -2.0651    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -1.2995   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327    0.7807   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    1.9815    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    0.7467    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    2.7866    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410    1.3699    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530    2.5794    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766    1.6714   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    1.9511   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787    2.2469    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0938    0.1482    2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7060    1.2740    3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253   -0.9249    2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100   -0.5345    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2590    0.3070    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6525    1.9558   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0033    0.8333   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1635    0.4811   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033   -1.5256   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    0.0910   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -0.8747   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -0.6815    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -2.2617    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -0.8796    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0253   -0.5595   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6779   -1.2846    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
  8 45  1  0
 45  2  1  0
 15  9  1  0
 43 21  1  0
 17 12  1  0
 43 25  1  0
 22 12  1  0
 38 29  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  8 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 29 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 38 85  1  0
 39 86  1  0
 40 87  1  0
 40 88  1  0
 44 89  1  0
 44 90  1  0
 44 91  1  0
 45 92  1  0
 45 93  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.809   0.347   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.809  -1.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.474  -1.967   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.143  -1.195   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.143   0.347   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.474   1.116   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.809  -1.967   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.523  -1.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.523   0.347   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.809   1.116   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.852   1.116   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.852   2.650   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.523   3.416   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.809   2.650   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.310   0.643   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.207   1.884   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.310   3.121   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.142  -1.965   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.474   2.656   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.143   1.889   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.852   4.193   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.701   2.847   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.219   2.585   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.751   1.140   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.268   0.877   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.254   2.060   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.722   3.506   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.205   3.768   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.426   1.140   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.708   4.689   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.771   1.798   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.800  -0.568   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.981   4.362   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.289   4.748   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.476  -1.195   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.810  -1.965   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -10.143  -1.194   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.143   0.346   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.809   1.115   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.475   0.345   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.142   1.115   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.809   2.655   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -11.476   1.116   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -11.477  -1.964   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -12.811  -1.194   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   20                                             
CONECT    6    1    5   19                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   29                                             
CONECT   12   11   13   17   21                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   22   34                                             
CONECT   18    2   35                                                       
CONECT   19    6                                                            
CONECT   20    5                                                            
CONECT   21   12                                                            
CONECT   22   17   23   29   33                                             
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   30                                                  
CONECT   28   23   27                                                       
CONECT   29   11   22                                                       
CONECT   30   27                                                            
CONECT   31   26                                                            
CONECT   32   25                                                            
CONECT   33   22                                                            
CONECT   34   17                                                            
CONECT   35   18   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   37   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

COMPND    HMDB0033207
HETATM    1  C1  UNL     1      -9.080  -0.242   1.106  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.816   0.455   0.674  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.790   1.761   0.886  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.949   2.475   1.513  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.584   2.475   0.485  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.487   3.699   0.652  1.00  0.00           O  
HETATM    7  O2  UNL     1      -5.571   1.751  -0.077  1.00  0.00           O  
HETATM    8  C6  UNL     1      -5.373   0.344   0.192  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.363  -0.080  -0.813  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.021   0.285  -2.159  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.175   0.616  -0.672  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.130  -0.292  -0.708  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.114  -0.901  -2.122  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.353  -1.769  -2.177  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.956  -1.531  -0.802  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.865  -2.418  -0.396  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.687  -1.450   0.052  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.980  -1.265   1.491  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.746  -2.594  -0.080  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.401  -2.159   0.457  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.168  -0.945  -0.231  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.802   0.177  -0.387  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.701   1.193   0.743  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.711   1.712   0.657  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.731   0.879   0.494  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.068   1.493   0.424  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.959   0.899  -0.625  1.00  0.00           C  
HETATM   28  O5  UNL     1       5.173   0.514  -0.066  1.00  0.00           O  
HETATM   29  C24 UNL     1       6.269   1.203  -0.578  1.00  0.00           C  
HETATM   30  O6  UNL     1       6.873   1.965   0.388  1.00  0.00           O  
HETATM   31  C25 UNL     1       7.773   1.388   1.219  1.00  0.00           C  
HETATM   32  C26 UNL     1       7.205   0.603   2.375  1.00  0.00           C  
HETATM   33  O7  UNL     1       6.413  -0.464   1.986  1.00  0.00           O  
HETATM   34  C27 UNL     1       8.831   0.565   0.492  1.00  0.00           C  
HETATM   35  O8  UNL     1      10.115   0.819   0.950  1.00  0.00           O  
HETATM   36  C28 UNL     1       8.664   0.850  -0.985  1.00  0.00           C  
HETATM   37  O9  UNL     1       9.629   0.252  -1.761  1.00  0.00           O  
HETATM   38  C29 UNL     1       7.248   0.350  -1.315  1.00  0.00           C  
HETATM   39  O10 UNL     1       7.222  -0.993  -0.953  1.00  0.00           O  
HETATM   40  C30 UNL     1       3.321  -0.273  -1.327  1.00  0.00           C  
HETATM   41  C31 UNL     1       2.628  -1.160  -0.359  1.00  0.00           C  
HETATM   42  O11 UNL     1       2.960  -2.307  -0.167  1.00  0.00           O  
HETATM   43  C32 UNL     1       1.479  -0.589   0.397  1.00  0.00           C  
HETATM   44  C33 UNL     1       1.631  -1.154   1.798  1.00  0.00           C  
HETATM   45  C34 UNL     1      -6.699  -0.314   0.055  1.00  0.00           C  
HETATM   46  H1  UNL     1      -9.868  -0.048   0.365  1.00  0.00           H  
HETATM   47  H2  UNL     1      -8.898  -1.323   1.275  1.00  0.00           H  
HETATM   48  H3  UNL     1      -9.430   0.163   2.078  1.00  0.00           H  
HETATM   49  H4  UNL     1      -9.912   1.980   1.291  1.00  0.00           H  
HETATM   50  H5  UNL     1      -8.988   3.481   1.055  1.00  0.00           H  
HETATM   51  H6  UNL     1      -8.792   2.621   2.602  1.00  0.00           H  
HETATM   52  H7  UNL     1      -5.098   0.330   1.243  1.00  0.00           H  
HETATM   53  H8  UNL     1      -5.712   1.173  -2.029  1.00  0.00           H  
HETATM   54  H9  UNL     1      -5.712  -0.525  -2.500  1.00  0.00           H  
HETATM   55  H10 UNL     1      -4.316   0.610  -2.915  1.00  0.00           H  
HETATM   56  H11 UNL     1      -1.274  -1.568  -2.300  1.00  0.00           H  
HETATM   57  H12 UNL     1      -2.057  -0.130  -2.906  1.00  0.00           H  
HETATM   58  H13 UNL     1      -3.155  -2.826  -2.389  1.00  0.00           H  
HETATM   59  H14 UNL     1      -3.960  -1.395  -3.009  1.00  0.00           H  
HETATM   60  H15 UNL     1      -4.832  -3.283  -0.902  1.00  0.00           H  
HETATM   61  H16 UNL     1      -2.902  -0.268   1.906  1.00  0.00           H  
HETATM   62  H17 UNL     1      -3.992  -1.740   1.676  1.00  0.00           H  
HETATM   63  H18 UNL     1      -2.319  -1.902   2.159  1.00  0.00           H  
HETATM   64  H19 UNL     1      -1.676  -3.098  -1.031  1.00  0.00           H  
HETATM   65  H20 UNL     1      -2.101  -3.383   0.652  1.00  0.00           H  
HETATM   66  H21 UNL     1       0.304  -3.004   0.229  1.00  0.00           H  
HETATM   67  H22 UNL     1      -0.384  -2.065   1.562  1.00  0.00           H  
HETATM   68  H23 UNL     1       0.429  -1.300  -1.275  1.00  0.00           H  
HETATM   69  H24 UNL     1      -0.433   0.781  -1.277  1.00  0.00           H  
HETATM   70  H25 UNL     1      -1.432   1.982   0.533  1.00  0.00           H  
HETATM   71  H26 UNL     1      -0.763   0.747   1.742  1.00  0.00           H  
HETATM   72  H27 UNL     1       0.825   2.787   0.737  1.00  0.00           H  
HETATM   73  H28 UNL     1       3.541   1.370   1.422  1.00  0.00           H  
HETATM   74  H29 UNL     1       2.953   2.579   0.265  1.00  0.00           H  
HETATM   75  H30 UNL     1       4.177   1.671  -1.381  1.00  0.00           H  
HETATM   76  H31 UNL     1       5.875   1.951  -1.347  1.00  0.00           H  
HETATM   77  H32 UNL     1       8.379   2.247   1.664  1.00  0.00           H  
HETATM   78  H33 UNL     1       8.094   0.148   2.901  1.00  0.00           H  
HETATM   79  H34 UNL     1       6.706   1.274   3.094  1.00  0.00           H  
HETATM   80  H35 UNL     1       6.125  -0.925   2.804  1.00  0.00           H  
HETATM   81  H36 UNL     1       8.610  -0.535   0.631  1.00  0.00           H  
HETATM   82  H37 UNL     1      10.259   0.307   1.791  1.00  0.00           H  
HETATM   83  H38 UNL     1       8.652   1.956  -1.147  1.00  0.00           H  
HETATM   84  H39 UNL     1      10.003   0.833  -2.472  1.00  0.00           H  
HETATM   85  H40 UNL     1       7.163   0.481  -2.420  1.00  0.00           H  
HETATM   86  H41 UNL     1       7.303  -1.526  -1.784  1.00  0.00           H  
HETATM   87  H42 UNL     1       2.547   0.091  -2.034  1.00  0.00           H  
HETATM   88  H43 UNL     1       4.034  -0.875  -1.920  1.00  0.00           H  
HETATM   89  H44 UNL     1       0.987  -0.682   2.544  1.00  0.00           H  
HETATM   90  H45 UNL     1       1.625  -2.262   1.796  1.00  0.00           H  
HETATM   91  H46 UNL     1       2.689  -0.880   2.093  1.00  0.00           H  
HETATM   92  H47 UNL     1      -7.025  -0.559  -0.957  1.00  0.00           H  
HETATM   93  H48 UNL     1      -6.678  -1.285   0.625  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3   45
CONECT    3    4    5
CONECT    4   49   50   51
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   45   52
CONECT    9   10   11   15
CONECT   10   53   54   55
CONECT   11   12
CONECT   12   13   17   22
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   17
CONECT   16   60
CONECT   17   18   19
CONECT   18   61   62   63
CONECT   19   20   64   65
CONECT   20   21   66   67
CONECT   21   22   43   68
CONECT   22   23   69
CONECT   23   24   70   71
CONECT   24   25   25   72
CONECT   25   26   43
CONECT   26   27   73   74
CONECT   27   28   40   75
CONECT   28   29
CONECT   29   30   38   76
CONECT   30   31
CONECT   31   32   34   77
CONECT   32   33   78   79
CONECT   33   80
CONECT   34   35   36   81
CONECT   35   82
CONECT   36   37   38   83
CONECT   37   84
CONECT   38   39   85
CONECT   39   86
CONECT   40   41   87   88
CONECT   41   42   42   43
CONECT   43   44
CONECT   44   89   90   91
CONECT   45   92   93
END

HMDB0033207
     RDKit          3D
Coagulin R 3-glucoside
 93 99  0  0  0  0  0  0  0  0999 V2000
   -9.0796   -0.2417    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8158    0.4554    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7899    1.7614    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9494    2.4754    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5835    2.4754    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868    3.6986    0.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5707    1.7511   -0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734    0.3443    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635   -0.0799   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214    0.2845   -2.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750    0.6157   -0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -0.2919   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -0.9014   -2.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529   -1.7695   -2.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -1.5307   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652   -2.4181   -0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867   -1.4501    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -1.2653    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -2.5942   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007   -2.1588    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679   -0.9453   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    0.1771   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.1931    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.7125    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    0.8787    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    1.4928    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    0.8994   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    0.5136   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    1.2029   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727    1.9646    0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735    1.3881    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    0.6029    2.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127   -0.4642    1.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8308    0.5653    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1145    0.8195    0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640    0.8496   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6292    0.2516   -1.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    0.3496   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2224   -0.9933   -0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209   -0.2731   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281   -1.1598   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -2.3072   -0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -0.5887    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311   -1.1538    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6990   -0.3137    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8678   -0.0479    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8975   -1.3227    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4296    0.1627    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9115    1.9804    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9883    3.4808    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7918    2.6214    2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0983    0.3298    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7116    1.1731   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121   -0.5250   -2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    0.6099   -2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -1.5684   -2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -0.1301   -2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -2.8264   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -1.3949   -3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317   -3.2829   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -0.2677    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -1.7404    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -1.9025    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765   -3.0978   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -3.3832    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -3.0036    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -2.0651    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -1.2995   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327    0.7807   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    1.9815    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    0.7467    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    2.7866    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410    1.3699    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530    2.5794    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766    1.6714   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749    1.9511   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787    2.2469    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0938    0.1482    2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7060    1.2740    3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253   -0.9249    2.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100   -0.5345    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2590    0.3070    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6525    1.9558   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0033    0.8333   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1635    0.4811   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033   -1.5256   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    0.0910   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -0.8747   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -0.6815    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -2.2617    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -0.8796    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0253   -0.5595   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6779   -1.2846    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
  8 45  1  0
 45  2  1  0
 15  9  1  0
 43 21  1  0
 17 12  1  0
 43 25  1  0
 22 12  1  0
 38 29  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  8 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 29 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 38 85  1  0
 39 86  1  0
 40 87  1  0
 40 88  1  0
 44 89  1  0
 44 90  1  0
 44 91  1  0
 45 92  1  0
 45 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₄H₄₈O₁₁

Average Molecular Weight

632.7383

Monoisotopic Molecular Weight

632.319662378

IUPAC Name

16-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-15-hydroxy-10,14,16-trimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one

Traditional Name

16-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-15-hydroxy-10,14,16-trimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-4-en-9-one

CAS Registry Number

221695-66-5

SMILES

CC1=C(C)C(=O)OC(C1)C1(C)OC23CCC1(O)C2(C)CCC1C3CC=C2CC(CC(=O)C12C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C34H48O11/c1-16-12-24(44-28(40)17(16)2)32(5)34(41)11-10-33(45-32)21-7-6-18-13-19(42-29-27(39)26(38)25(37)22(15-35)43-29)14-23(36)31(18,4)20(21)8-9-30(33,34)3/h6,19-22,24-27,29,35,37-39,41H,7-15H2,1-5H3

InChI Key

BVSRDECOTMKNFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolide glycosides and derivatives. These are withanolides in which at least one hydroxyl group is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolide glycosides and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033207)

Biofluid or Excreta

Urine (HMDB: HMDB0033207)

Tissue substructure

Hepatic tissue (HMDB: HMDB0033207)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033207)

Source

Endogenous

Endogenous (HMDB: HMDB0033207)

Plant

Plant (HMDB: HMDB0033207)

Animal

Animal (HMDB: HMDB0033207)

Exogenous

Food

Food (HMDB: HMDB0033207)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033207)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033207)

Cellular process

Cell signaling (HMDB: HMDB0033207)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033207)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033207)

Nutrient

Nutrient (HMDB: HMDB0033207)

Molecular messenger

Signaling molecule (HMDB: HMDB0033207)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033207)

Emulsifier (HMDB: HMDB0033207)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	210 - 211 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	0.89	ALOGPS
logP	1.52	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	159.21 m³·mol⁻¹	ChemAxon
Polarizability	68.9 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	240.377	31661259
DarkChem	[M-H]-	232.694	31661259
DeepCCS	[M-2H]-	274.104	30932474
DeepCCS	[M+Na]+	249.04	30932474
AllCCS	[M+H]+	241.1	32859911
AllCCS	[M+H-H2O]+	240.3	32859911
AllCCS	[M+NH4]+	241.8	32859911
AllCCS	[M+Na]+	242.1	32859911
AllCCS	[M-H]-	231.5	32859911
AllCCS	[M+Na-2H]-	235.2	32859911
AllCCS	[M+HCOO]-	239.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Coagulin R 3-glucoside	CC1=C(C)C(=O)OC(C1)C1(C)OC23CCC1(O)C2(C)CCC1C3CC=C2CC(CC(=O)C12C)OC1OC(CO)C(O)C(O)C1O	3732.0	Standard polar	33892256
Coagulin R 3-glucoside	CC1=C(C)C(=O)OC(C1)C1(C)OC23CCC1(O)C2(C)CCC1C3CC=C2CC(CC(=O)C12C)OC1OC(CO)C(O)C(O)C1O	4325.6	Standard non polar	33892256
Coagulin R 3-glucoside	CC1=C(C)C(=O)OC(C1)C1(C)OC23CCC1(O)C2(C)CCC1C3CC=C2CC(CC(=O)C12C)OC1OC(CO)C(O)C(O)C1O	5301.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Coagulin R 3-glucoside,1TMS,isomer #1	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O)C4O)CC(=O)C32C)C1	5101.9	Semi standard non polar	33892256
Coagulin R 3-glucoside,1TMS,isomer #2	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)CC(=O)C32C)C1	5066.5	Semi standard non polar	33892256
Coagulin R 3-glucoside,1TMS,isomer #3	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)CC(=O)C32C)C1	5060.2	Semi standard non polar	33892256
Coagulin R 3-glucoside,1TMS,isomer #4	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)CC(=O)C32C)C1	5050.5	Semi standard non polar	33892256
Coagulin R 3-glucoside,1TMS,isomer #5	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)CC(=O)C32C)C1	5014.6	Semi standard non polar	33892256
Coagulin R 3-glucoside,1TMS,isomer #6	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C32C)C1	4980.0	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TMS,isomer #1	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)CC(=O)C32C)C1	5032.4	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TMS,isomer #10	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)CC(=O)C32C)C1	4979.6	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TMS,isomer #11	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)CC(=O)C32C)C1	4976.9	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TMS,isomer #12	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C32C)C1	4888.4	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TMS,isomer #13	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CC(=O)C32C)C1	4988.0	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TMS,isomer #14	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C32C)C1	4866.5	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TMS,isomer #15	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C32C)C1	4835.4	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TMS,isomer #2	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)CC(=O)C32C)C1	5034.4	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TMS,isomer #3	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)CC(=O)C32C)C1	5014.9	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TMS,isomer #4	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)CC(=O)C32C)C1	4990.2	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TMS,isomer #5	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C32C)C1	4931.0	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TMS,isomer #6	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)CC(=O)C32C)C1	4988.8	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TMS,isomer #7	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)CC(=O)C32C)C1	4986.7	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TMS,isomer #8	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)CC(=O)C32C)C1	4971.3	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TMS,isomer #9	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C32C)C1	4877.5	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #1	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)CC(=O)C32C)C1	4919.1	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #10	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C32C)C1	4744.3	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #11	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)CC(=O)C32C)C1	4887.7	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #12	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)CC(=O)C32C)C1	4871.8	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #13	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C32C)C1	4753.9	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #14	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CC(=O)C32C)C1	4888.9	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #15	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C32C)C1	4741.1	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #16	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C32C)C1	4723.4	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #17	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CC(=O)C32C)C1	4892.7	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #18	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C32C)C1	4726.9	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #19	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C32C)C1	4724.7	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #2	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)CC(=O)C32C)C1	4911.7	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #20	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C(O[Si](C)(C)C)C32C)C1	4743.5	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #3	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)CC(=O)C32C)C1	4902.0	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #4	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C)C32C)C1	4787.0	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #5	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)CC(=O)C32C)C1	4909.8	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #6	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)CC(=O)C32C)C1	4908.3	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #7	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C)C32C)C1	4791.8	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #8	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CC(=O)C32C)C1	4920.8	Semi standard non polar	33892256
Coagulin R 3-glucoside,3TMS,isomer #9	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C(O[Si](C)(C)C)C32C)C1	4766.8	Semi standard non polar	33892256
Coagulin R 3-glucoside,1TBDMS,isomer #1	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O)C4O)CC(=O)C32C)C1	5308.7	Semi standard non polar	33892256
Coagulin R 3-glucoside,1TBDMS,isomer #2	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)CC(=O)C32C)C1	5263.5	Semi standard non polar	33892256
Coagulin R 3-glucoside,1TBDMS,isomer #3	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)CC(=O)C32C)C1	5272.0	Semi standard non polar	33892256
Coagulin R 3-glucoside,1TBDMS,isomer #4	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)CC(=O)C32C)C1	5264.0	Semi standard non polar	33892256
Coagulin R 3-glucoside,1TBDMS,isomer #5	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)CC(=O)C32C)C1	5232.0	Semi standard non polar	33892256
Coagulin R 3-glucoside,1TBDMS,isomer #6	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C(C)(C)C)C32C)C1	5191.8	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TBDMS,isomer #1	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)CC(=O)C32C)C1	5424.5	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TBDMS,isomer #10	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)CC(=O)C32C)C1	5399.2	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TBDMS,isomer #11	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)CC(=O)C32C)C1	5395.1	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TBDMS,isomer #12	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C(O[Si](C)(C)C(C)(C)C)C32C)C1	5302.3	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TBDMS,isomer #13	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CC(=O)C32C)C1	5407.0	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TBDMS,isomer #14	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C(O[Si](C)(C)C(C)(C)C)C32C)C1	5289.3	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TBDMS,isomer #15	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C32C)C1	5257.4	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TBDMS,isomer #2	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)CC(=O)C32C)C1	5442.1	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TBDMS,isomer #3	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)CC(=O)C32C)C1	5435.4	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TBDMS,isomer #4	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)CC(=O)C32C)C1	5403.6	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TBDMS,isomer #5	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O[Si](C)(C)C(C)(C)C)C3(C)CCC2C4CC=C3CC(OC4OC(CO)C(O)C(O)C4O)C=C(O[Si](C)(C)C(C)(C)C)C32C)C1	5331.3	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TBDMS,isomer #6	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)CC(=O)C32C)C1	5391.8	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TBDMS,isomer #7	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)CC(=O)C32C)C1	5406.6	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TBDMS,isomer #8	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)CC(=O)C32C)C1	5378.3	Semi standard non polar	33892256
Coagulin R 3-glucoside,2TBDMS,isomer #9	CC1=C(C)C(=O)OC(C2(C)OC34CCC2(O)C3(C)CCC2C4CC=C3CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C(O[Si](C)(C)C(C)(C)C)C32C)C1	5284.9	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 - Coagulin R 3-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coagulin R 3-glucoside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	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 - Coagulin R 3-glucoside 10V, Positive-QTOF	splash10-0g59-0101915000-87b704976f0a69b03e61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coagulin R 3-glucoside 20V, Positive-QTOF	splash10-0fk9-3204900000-b40bd4b6e96c03514fcf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coagulin R 3-glucoside 40V, Positive-QTOF	splash10-0gi4-3309200000-11eaee2400819564316e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coagulin R 3-glucoside 10V, Negative-QTOF	splash10-00lr-1200759000-c9a116cb694a30f9efef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coagulin R 3-glucoside 20V, Negative-QTOF	splash10-014i-1100902000-341d26056c8ff3dcc6d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coagulin R 3-glucoside 40V, Negative-QTOF	splash10-03xr-8903500000-494425ebb051964e9d8f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coagulin R 3-glucoside 10V, Negative-QTOF	splash10-001i-0000019000-e34a433a3b55443c0ba7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coagulin R 3-glucoside 20V, Negative-QTOF	splash10-0arr-5401295000-c4f89d4a2a9ab3bc8d91	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coagulin R 3-glucoside 40V, Negative-QTOF	splash10-052f-9100110000-c2ff704eb48de3ac182b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coagulin R 3-glucoside 10V, Positive-QTOF	splash10-001i-0000309000-34acbab57ba2ffad7c7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coagulin R 3-glucoside 20V, Positive-QTOF	splash10-001i-8902837000-7bdc40853d1d7356cef9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coagulin R 3-glucoside 40V, Positive-QTOF	splash10-0bti-7309061000-cb010ce91ec81fe395d7	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011220

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

73208739

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Coagulin R 3-glucoside (HMDB0033207)

MOL for HMDB0033207 (Coagulin R 3-glucoside)

3D MOL for HMDB0033207 (Coagulin R 3-glucoside)

3D SDF for HMDB0033207 (Coagulin R 3-glucoside)

3D-SDF for HMDB0033207 (Coagulin R 3-glucoside)

PDB for HMDB0033207 (Coagulin R 3-glucoside)

3D PDB for HMDB0033207 (Coagulin R 3-glucoside)

SMILES for HMDB0033207 (Coagulin R 3-glucoside)

INCHI for HMDB0033207 (Coagulin R 3-glucoside)

Structure for HMDB0033207 (Coagulin R 3-glucoside)

3D Structure for HMDB0033207 (Coagulin R 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra