NP-MRD: Showing NP-Card for Vaccaroside H (NP0079675)

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Record Information

Version

1.0

Created at

2022-04-29 00:40:43 UTC

Updated at

2022-04-29 00:40:43 UTC

NP-MRD ID

NP0079675

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vaccaroside H

Description

(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Vaccaroside H is found in Vaccaria segetalis . Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202402D          

 97107  0  0  1  0            999 V2000
    8.5520   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2355    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8230    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9980    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0605    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2980    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8185    4.0711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9900    4.8781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2756    5.2906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6625    4.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893    6.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568    6.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    5.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    3.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    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
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  1  0  0  0
 11 10  1  1  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
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 15 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 29 37  1  1  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  6  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  6  0  0  0
 51 54  1  1  0  0  0
 50 55  1  1  0  0  0
 56 55  1  6  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 56 61  1  0  0  0  0
 61 62  1  1  0  0  0
 60 63  1  6  0  0  0
 59 64  1  1  0  0  0
 49 65  1  6  0  0  0
 44 66  1  1  0  0  0
 67 66  1  1  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 67 71  1  0  0  0  0
 70 72  1  1  0  0  0
 72 73  1  0  0  0  0
 69 74  1  6  0  0  0
 68 75  1  1  0  0  0
 43 76  1  1  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 77 79  1  0  0  0  0
 42 80  1  1  0  0  0
 26 81  1  6  0  0  0
 21 82  1  1  0  0  0
 14 83  1  1  0  0  0
  3 84  1  6  0  0  0
 85 84  1  1  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 85 90  1  0  0  0  0
 90 91  1  6  0  0  0
 89 92  1  1  0  0  0
 88 93  1  1  0  0  0
 87 94  1  1  0  0  0
 94 95  1  0  0  0  0
  2 96  1  1  0  0  0
  1 97  1  6  0  0  0
M  END

     RDKit          3D

199209  0  0  0  0  0  0  0  0999 V2000
   -9.4966   -3.7079    3.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4533   -2.8485    2.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5572   -1.5989    3.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3521   -3.3754    2.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4117   -2.4987    1.7432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3647   -2.6608    0.2149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5683   -3.7472   -0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2845   -4.7115   -0.7662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4495   -5.8784   -0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1514   -6.9585   -0.8492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4046   -8.0372   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075   -7.5473    0.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3986   -6.4812   -2.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7973   -7.0849   -3.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6708   -4.9927   -2.0959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4578   -4.2796   -2.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7207   -1.3339   -0.2604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7362   -0.4056   -0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0938    0.1961   -1.3568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8619    1.5619   -1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6001    2.0142   -0.1498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0048    3.2935    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0177    2.1473   -0.5937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8799    2.6786    0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5482    3.8067   -0.1202 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2799    4.9455    0.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9505    6.0177    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4215    5.8675    0.3301 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1136    6.0532   -0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7031    4.4643    0.8294 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1737    4.2866    2.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0261    3.4791   -0.0908 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5020    3.5584   -1.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5228    0.7678   -0.9622 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0218    0.0972    0.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
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 60158  1  1
 62159  1  6
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 82176  1  0
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 92191  1  0
 93192  1  0
 93193  1  0
 94194  1  0
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 96196  1  1
 97197  1  0
 97198  1  0
 97199  1  0
  5101  1  6
  1 98  1  0
  1 99  1  0
  1100  1  0
  6102  1  6
  8103  1  6
 10104  1  6
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 16111  1  0
 36130  1  6
 37131  1  0
 34128  1  6
 35129  1  0
 23118  1  6
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 27120  1  0
 27121  1  0
 28122  1  1
 29123  1  0
 30124  1  1
 31125  1  0
 32126  1  1
 33127  1  0
M  END


  Mrv1652304292202402D          

 97107  0  0  1  0            999 V2000
    8.5520   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 96  1  1  0  0  0
  1 97  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0079675

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(O)=O)[C@@](C)(O)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](C)[C@H](OC(C)=O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C65H102O32/c1-24-46(92-53-42(77)35(70)29(69)23-85-53)41(76)45(80)54(86-24)96-51-50(95-55-43(78)37(72)31(22-67)90-55)47(88-26(3)68)25(2)87-58(51)97-59(83)65-18-16-60(4,5)20-28(65)27-10-11-32-61(6)14-13-34(64(9,84)33(61)12-15-63(32,8)62(27,7)17-19-65)91-57-49(40(75)39(74)48(93-57)52(81)82)94-56-44(79)38(73)36(71)30(21-66)89-56/h10,24-25,28-51,53-58,66-67,69-80,84H,11-23H2,1-9H3,(H,81,82)/t24-,25+,28-,29+,30+,31+,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42+,43-,44+,45+,46-,47-,48-,49+,50-,51+,53-,54-,55-,56-,57+,58-,61+,62+,63+,64-,65-/m0/s1

> <INCHI_KEY>
SBIZKNGXUXXQOW-GWCITOQVSA-N

> <FORMULA>
C65H102O32

> <MOLECULAR_WEIGHT>
1395.499

> <EXACT_MASS>
1394.635421124

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
199

> <JCHEM_AVERAGE_POLARIZABILITY>
142.31068194960818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-1.8708700076666653

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.728819482816707

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3154025080808

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6933910889854813

> <JCHEM_POLAR_SURFACE_AREA>
494.88000000000017

> <JCHEM_REFRACTIVITY>
319.1816999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.397   3.643   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.206   6.105   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.286   3.437   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.596   4.771   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -7.136   4.771   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.906   3.437   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.136   2.104   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.596   2.104   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -7.906   0.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -9.446   3.437   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -10.216   2.104   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -9.446   0.770   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -10.216  -0.564   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -11.756  -0.564   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -12.526   0.770   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -11.756   2.104   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -12.526   3.437   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -14.066   0.770   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -12.526  -1.897   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -7.906   6.105   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -5.596   7.438   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -7.128   7.599   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -7.448   9.106   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -6.114   9.876   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -4.970   8.845   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -5.953  11.407   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -7.199  12.312   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -8.855   9.732   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -8.462   6.829   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -2.516  10.106   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -0.976  10.106   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -3.286  11.439   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -0.206   8.772   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      21.354  -1.897   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      22.894  -1.897   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
CONECT    1    2    6   97                                                  
CONECT    2    1    3   96                                                  
CONECT    3    2    4   84                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   22   83                                             
CONECT   15   14   16   19                                                  
CONECT   16   15   11   17   18                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26   82                                             
CONECT   22   21   14   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   21   27   81                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34   37                                             
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35   36                                             
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32                                                            
CONECT   36   32                                                            
CONECT   37   29   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   80                                                  
CONECT   43   42   44   76                                                  
CONECT   44   43   45   66                                                  
CONECT   45   44   40   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   65                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   54                                                  
CONECT   52   51   47   53                                                  
CONECT   53   52                                                            
CONECT   54   51                                                            
CONECT   55   50   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61   63                                                  
CONECT   61   60   56   62                                                  
CONECT   62   61                                                            
CONECT   63   60                                                            
CONECT   64   59                                                            
CONECT   65   49                                                            
CONECT   66   44   67                                                       
CONECT   67   66   68   71                                                  
CONECT   68   67   69   75                                                  
CONECT   69   68   70   74                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70   67                                                       
CONECT   72   70   73                                                       
CONECT   73   72                                                            
CONECT   74   69                                                            
CONECT   75   68                                                            
CONECT   76   43   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   42                                                            
CONECT   81   26                                                            
CONECT   82   21                                                            
CONECT   83   14                                                            
CONECT   84    3   85                                                       
CONECT   85   84   86   90                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88   94                                                  
CONECT   88   87   89   93                                                  
CONECT   89   88   90   92                                                  
CONECT   90   89   85   91                                                  
CONECT   91   90                                                            
CONECT   92   89                                                            
CONECT   93   88                                                            
CONECT   94   87   95                                                       
CONECT   95   94                                                            
CONECT   96    2                                                            
CONECT   97    1                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  214    0
END

View in JSmol

Synonyms

Value

Source

(2S,3S,4S,5R,6R)-6-{[(3S,4S,4ar,6ar,6BS,8as,12as,14ar,14BR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate

Generator

Chemical Formula

C₆₅H₁₀₂O₃₂

Average Mass

1395.4990 Da

Monoisotopic Mass

1394.63542 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(O)=O)[C@@](C)(O)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](C)[C@H](OC(C)=O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C65H102O32/c1-24-46(92-53-42(77)35(70)29(69)23-85-53)41(76)45(80)54(86-24)96-51-50(95-55-43(78)37(72)31(22-67)90-55)47(88-26(3)68)25(2)87-58(51)97-59(83)65-18-16-60(4,5)20-28(65)27-10-11-32-61(6)14-13-34(64(9,84)33(61)12-15-63(32,8)62(27,7)17-19-65)91-57-49(40(75)39(74)48(93-57)52(81)82)94-56-44(79)38(73)36(71)30(21-66)89-56/h10,24-25,28-51,53-58,66-67,69-80,84H,11-23H2,1-9H3,(H,81,82)/t24-,25+,28-,29+,30+,31+,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42+,43-,44+,45+,46-,47-,48-,49+,50-,51+,53-,54-,55-,56-,57+,58-,61+,62+,63+,64-,65-/m0/s1

InChI Key

SBIZKNGXUXXQOW-GWCITOQVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gypsophila vaccaria	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oligosaccharide
Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acyl
Pyran
Oxane
Hydroxy acid
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	0.48	ALOGPS
logP	-1.9	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	494.88 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	319.18 m³·mol⁻¹	ChemAxon
Polarizability	142.31 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162842585

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Vaccaroside H (NP0079675)

MOL for NP0079675 (Vaccaroside H)

3D MOL for NP0079675 (Vaccaroside H)

3D SDF for NP0079675 (Vaccaroside H)

3D-SDF for NP0079675 (Vaccaroside H)

PDB for NP0079675 (Vaccaroside H)

3D PDB for NP0079675 (Vaccaroside H)

SMILES for NP0079675 (Vaccaroside H)

INCHI for NP0079675 (Vaccaroside H)

Structure for NP0079675 (Vaccaroside H)

3D Structure for NP0079675 (Vaccaroside H)