NP-MRD: Showing NP-Card for (-)-Rotundioside A (NP0071743)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 17:05:15 UTC

Updated at

2022-04-28 17:05:15 UTC

NP-MRD ID

NP0071743

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Rotundioside A

Description

[(3R,4aS,6aS,6bS,8S,8aS,12aR,14aS,14bS)-8a-({[(2R,3R,4S,5R,6R)-6-({[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (-)-Rotundioside A is found in Bupleurum rotundifolium . Based on a literature review very few articles have been published on [(3R,4aS,6aS,6bS,8S,8aS,12aR,14aS,14bS)-8a-({[(2R,3R,4S,5R,6R)-6-({[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219052D          

 82 90  0  0  1  0            999 V2000
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  2  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  2  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  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  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  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   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
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -1.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7605   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2355   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -3.8743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4730   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0605   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2355   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2355    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4730   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5355    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9480   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7730   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1855    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7730    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1265    0.0000 C   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
    7.7270    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    1.5395    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
  5  7  1  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
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  1  0  0  0
 15 12  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 17 19  1  6  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  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
 33 35  1  1  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  1  0  0  0
 50 51  1  0  0  0  0
 52 51  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 52 57  1  0  0  0  0
 56 58  1  1  0  0  0
 58 59  1  0  0  0  0
 55 60  1  1  0  0  0
 54 61  1  1  0  0  0
 53 62  1  1  0  0  0
 47 63  1  1  0  0  0
 46 64  1  1  0  0  0
 45 65  1  6  0  0  0
 41 66  1  6  0  0  0
 40 67  1  1  0  0  0
 39 68  1  1  0  0  0
 68 69  1  0  0  0  0
 32 70  1  1  0  0  0
 31 71  1  1  0  0  0
 30 72  1  6  0  0  0
 11 73  1  1  0  0  0
  8 74  1  1  0  0  0
  5 75  1  1  0  0  0
  3 76  1  0  0  0  0
  3 77  1  0  0  0  0
  2 78  1  1  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 79 81  2  0  0  0  0
 79 82  1  0  0  0  0
M  END

     RDKit          3D

170178  0  0  0  0  0  0  0  0999 V2000
   -4.2263   -1.4658   -2.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373   -1.7904   -2.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1077   -2.7217   -3.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489   -0.5501   -2.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897    0.3318   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   -0.2671    0.1641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5838   -0.3900    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -1.4989    1.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    0.6417    0.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    0.4041    1.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6220    0.3983    0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955    1.5298   -0.5794 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7361    1.6614   -1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906    1.8251   -0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826    1.8891   -1.5156 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6527    3.1067   -1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648    3.2272   -2.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9119    4.6161   -2.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9135    5.5769   -2.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710    2.2240   -2.6546 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4436    2.5505   -1.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9324    0.8146   -2.4487 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1545    0.5213   -3.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829    0.7778   -1.2569 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6388    0.8798   -0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3902   -0.2476    0.7299 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5534   -0.9309    0.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108   -0.7879    1.9780 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2131    0.4125    1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1015    0.3410    0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288   -0.6632    0.8273 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3079   -0.1017    1.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2288   -1.1580    0.9760 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4656   -0.6984    1.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4171   -1.7076    1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4900   -1.4078   -0.4995 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3710   -0.4591   -0.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995   -1.3215   -1.2921 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0617   -0.1304   -1.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9865   -1.5130   -0.4053 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8570   -1.2047   -1.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623   -0.6262    3.2789 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8967    0.5570    3.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776   -0.8081    3.1087 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4685   -0.4347    4.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363    0.0827    1.9715 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2822    0.0082    1.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718    2.7557    0.2079 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8209    3.8916   -0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    2.6293    1.6836 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8687    2.7645    1.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    1.3577    2.3034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0863    1.5264    3.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    0.7315    1.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3756    2.0201    0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613    0.6332    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6454   -0.7677    1.2879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0424   -1.1250    2.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0350   -1.6960    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7197   -2.5780   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1927   -2.6958   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6754   -1.2823    0.0559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1339   -1.1230   -0.2213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9354   -2.2242    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2699   -1.1096   -1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7037   -0.9968   -2.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5857   -0.1999   -1.2299 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.6020   -0.9270   -0.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1245   -0.5741   -1.0923 S   0  0  1  0  0  6  0  0  0  0  0  0
  -14.8977   -0.0911    0.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1893    0.5573   -2.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9688   -1.9217   -1.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330    0.6433   -0.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8378    0.7518    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8859    2.1105   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5500    0.2682    0.1804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1866    0.6387    1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6746    0.6013    1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1502   -0.8012    1.3534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6020   -1.6635    2.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638   -1.6373    0.1213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0165   -2.4370   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540   -2.4154   -3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -1.0406   -4.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8276   -0.7709   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -2.8306   -2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -3.6894   -3.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -2.1795   -4.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107   -0.0078   -3.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -0.8862   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327    0.7513   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329    1.2390   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537   -0.6424    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    1.3127   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309    0.6858   -1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    2.4912   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    1.7778   -2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892    3.0345   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6441    4.8777   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    4.6248   -3.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    5.2173   -2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9198    2.2294   -3.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    2.9779   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    0.0811   -2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464   -0.4707   -3.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182   -0.1672   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6994   -0.9295    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9972   -1.6882    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657    1.3186    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    0.6790    2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8820   -1.2892    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7700   -2.0271    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1236   -0.5270    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8385    0.2592    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9513   -2.5578    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8982   -2.4327   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1722    0.4216   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1826   -2.1400   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8392   -0.0585   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8875   -2.6022   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0849   -0.7912   -2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8935   -1.4436    3.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5852    0.4579    4.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054   -1.8469    2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -0.7951    4.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203    1.1192    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -0.9063    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    2.9937    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    4.3113    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    3.4698    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102    2.5364    2.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948    0.8626    2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925    2.3975    2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    0.8120    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    2.7076    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5226    1.0027    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144    1.3016    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478   -0.4175    3.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472   -1.0189    2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149   -2.1928    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974   -3.2859   -1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4448   -3.3917    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6094   -3.1549   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1362   -0.6707   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3890   -3.0731    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5189   -2.7017   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6870   -1.9337    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6873   -0.2556   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8658   -2.0489   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0860   -2.0439   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6978   -0.5851   -3.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1606    0.4973   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6844   -2.6761   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7020    1.4515    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3542    1.2296    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2599   -0.1929    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8630    2.5907   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6688    2.0275   -1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0564    2.6446   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8482    0.9079   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4390    1.7310    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7005    0.1075    2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275    1.3513    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3108    0.9000    2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1592   -2.6572    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2547   -1.1570    3.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7077   -1.6559    2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -2.1565    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3790   -3.4549   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047   -2.6007   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  1
 57 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  1
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 69 68  1  1
 69 72  1  0
 69 70  2  0
 69 71  2  0
 67 73  1  0
 73 74  1  1
 73 75  1  0
 73 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  1
 59 81  1  0
 81 82  1  0
  6  7  1  1
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  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
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 28 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 12 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 82  2  1  0
 52 10  1  0
 81  6  1  0
 24 15  1  0
 46 26  1  0
 79 57  1  0
 40 31  1  0
 79 62  1  0
 76 63  1  0
  1 83  1  0
  1 84  1  0
  1 85  1  0
  3 86  1  0
  3 87  1  0
  3 88  1  0
  4 89  1  0
  4 90  1  0
  5 91  1  0
  5 92  1  0
 54134  1  1
 55135  1  0
 56136  1  0
 56137  1  0
 58138  1  0
 58139  1  0
 58140  1  0
 60141  1  0
 61142  1  0
 61143  1  0
 62144  1  6
 64145  1  0
 64146  1  0
 64147  1  0
 65148  1  0
 65149  1  0
 66150  1  0
 66151  1  0
 67152  1  6
 72153  1  0
 74154  1  0
 74155  1  0
 74156  1  0
 75157  1  0
 75158  1  0
 75159  1  0
 76160  1  6
 77161  1  0
 77162  1  0
 78163  1  0
 78164  1  0
 80165  1  0
 80166  1  0
 80167  1  0
 81168  1  1
 82169  1  0
 82170  1  0
 10 93  1  1
 12 94  1  6
 13 95  1  0
 13 96  1  0
 15 97  1  6
 17 98  1  6
 18 99  1  0
 18100  1  0
 19101  1  0
 20102  1  6
 21103  1  0
 22104  1  1
 23105  1  0
 24106  1  1
 26107  1  6
 28108  1  1
 29109  1  0
 29110  1  0
 31111  1  1
 33112  1  1
 34113  1  0
 34114  1  0
 35115  1  0
 36116  1  1
 37117  1  0
 38118  1  6
 39119  1  0
 40120  1  1
 41121  1  0
 42122  1  1
 43123  1  0
 44124  1  6
 45125  1  0
 46126  1  1
 47127  1  0
 48128  1  1
 49129  1  0
 50130  1  1
 51131  1  0
 52132  1  1
 53133  1  0
M  END


  Mrv1652304282219052D          

 82 90  0  0  1  0            999 V2000
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  2  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  2  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  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  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  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   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
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -1.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7605   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -3.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2355   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -3.8743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4730   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0605   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2355   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2355    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4730   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5355    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9480   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7730   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1855    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7730    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1265    0.0000 C   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
    7.7270    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    1.5395    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
  5  7  1  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
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  1  0  0  0
 15 12  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 17 19  1  6  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  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
 33 35  1  1  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  1  0  0  0
 50 51  1  0  0  0  0
 52 51  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 52 57  1  0  0  0  0
 56 58  1  1  0  0  0
 58 59  1  0  0  0  0
 55 60  1  1  0  0  0
 54 61  1  1  0  0  0
 53 62  1  1  0  0  0
 47 63  1  1  0  0  0
 46 64  1  1  0  0  0
 45 65  1  6  0  0  0
 41 66  1  6  0  0  0
 40 67  1  1  0  0  0
 39 68  1  1  0  0  0
 68 69  1  0  0  0  0
 32 70  1  1  0  0  0
 31 71  1  1  0  0  0
 30 72  1  6  0  0  0
 11 73  1  1  0  0  0
  8 74  1  1  0  0  0
  5 75  1  1  0  0  0
  3 76  1  0  0  0  0
  3 77  1  0  0  0  0
  2 78  1  1  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 79 81  2  0  0  0  0
 79 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071743

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@]2([C@@H](O)C[C@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](OS(O)(=O)=O)C(C)(C)[C@H]5CC[C@]34C)[C@H]2C1)C(=O)O[C@H]1O[C@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H88O27S/c1-49(2)14-15-54(23(16-49)22-8-9-29-51(5)12-11-31(81-82(70,71)72)50(3,4)28(51)10-13-52(29,6)53(22,7)17-30(54)57)48(69)80-46-42(68)38(64)35(61)27(78-46)21-74-47-43(39(65)33(59)25(19-56)76-47)79-45-41(67)37(63)34(60)26(77-45)20-73-44-40(66)36(62)32(58)24(18-55)75-44/h8,23-47,55-68H,9-21H2,1-7H3,(H,70,71,72)/t23-,24-,25+,26+,27-,28-,29+,30+,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,51-,52+,53-,54+/m1/s1

> <INCHI_KEY>
OXAWPYDAXHYZTK-CYJPXSHUSA-N

> <FORMULA>
C54H88O27S

> <MOLECULAR_WEIGHT>
1201.33

> <EXACT_MASS>
1200.523368748

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
122.36158361832612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-2.161566896

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.768471984997449

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2480601474454103

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886

> <JCHEM_POLAR_SURFACE_AREA>
437.7300000000001

> <JCHEM_REFRACTIVITY>
274.8029000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.173  -3.429   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.976  -3.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.206  -4.565   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.976  -5.898   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.516  -5.898   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.286  -4.565   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.516  -3.231   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.826  -4.565   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.596  -5.898   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.136  -5.898   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.906  -7.232   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.446  -7.232   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.216  -5.898   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.446  -4.565   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.906  -4.565   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.136  -3.231   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.906  -1.897   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.136  -0.564   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.906   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.446   0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.216  -0.564   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -11.756  -0.564   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -12.526   0.770   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -14.066   0.770   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -14.836  -0.564   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -16.376  -0.564   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -17.146   0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -16.376   2.104   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -14.836   2.104   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -17.146   3.437   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -18.686   3.437   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -18.686   0.770   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -17.146  -1.897   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -14.066  -1.897   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -10.216   2.104   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -7.136   2.104   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -5.596  -0.564   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -10.216  -3.231   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -11.756  -5.898   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -10.216  -8.566   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -11.756  -8.566   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -3.286  -7.232   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -0.206  -7.232   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       1.334  -4.565   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.885  -2.095   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       8.264   2.104   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   79  S   UNK     0      14.424   2.104   0.000  0.00  0.00           S+0
HETATM   80  O   UNK     0      15.194   3.437   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      15.757   1.334   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      13.090   2.874   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   78                                                  
CONECT    3    2    4   76   77                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   75                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   74                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   73                                             
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   23                                                  
CONECT   16   15   17   20   26                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   11                                                       
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22   15                                                       
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   16   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   72                                                  
CONECT   31   30   32   71                                                  
CONECT   32   31   33   70                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   68                                                  
CONECT   40   39   41   67                                                  
CONECT   41   40   42   66                                                  
CONECT   42   41   37   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46   65                                                  
CONECT   46   45   47   64                                                  
CONECT   47   46   48   63                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48   44                                                       
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54   62                                                  
CONECT   54   53   55   61                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56   52                                                       
CONECT   58   56   59                                                       
CONECT   59   58                                                            
CONECT   60   55                                                            
CONECT   61   54                                                            
CONECT   62   53                                                            
CONECT   63   47                                                            
CONECT   64   46                                                            
CONECT   65   45                                                            
CONECT   66   41                                                            
CONECT   67   40                                                            
CONECT   68   39   69                                                       
CONECT   69   68                                                            
CONECT   70   32                                                            
CONECT   71   31                                                            
CONECT   72   30                                                            
CONECT   73   11                                                            
CONECT   74    8                                                            
CONECT   75    5                                                            
CONECT   76    3                                                            
CONECT   77    3                                                            
CONECT   78    2   79                                                       
CONECT   79   78   80   81   82                                             
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   79                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  180    0
END

View in JSmol

Synonyms

Value	Source
[(3R,4AS,6as,6BS,8S,8as,12ar,14as,14BS)-8a-({[(2R,3R,4S,5R,6R)-6-({[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxidanesulfonate	Generator
[(3R,4AS,6as,6BS,8S,8as,12ar,14as,14BS)-8a-({[(2R,3R,4S,5R,6R)-6-({[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxidanesulphonate	Generator
[(3R,4AS,6as,6BS,8S,8as,12ar,14as,14BS)-8a-({[(2R,3R,4S,5R,6R)-6-({[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₅₄H₈₈O₂₇S

Average Mass

1201.3300 Da

Monoisotopic Mass

1200.52337 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@]2([C@@H](O)C[C@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](OS(O)(=O)=O)C(C)(C)[C@H]5CC[C@]34C)[C@H]2C1)C(=O)O[C@H]1O[C@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C54H88O27S/c1-49(2)14-15-54(23(16-49)22-8-9-29-51(5)12-11-31(81-82(70,71)72)50(3,4)28(51)10-13-52(29,6)53(22,7)17-30(54)57)48(69)80-46-42(68)38(64)35(61)27(78-46)21-74-47-43(39(65)33(59)25(19-56)76-47)79-45-41(67)37(63)34(60)26(77-45)20-73-44-40(66)36(62)32(58)24(18-55)75-44/h8,23-47,55-68H,9-21H2,1-7H3,(H,70,71,72)/t23-,24-,25+,26+,27-,28-,29+,30+,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,51-,52+,53-,54+/m1/s1

InChI Key

OXAWPYDAXHYZTK-CYJPXSHUSA-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
Bupleurum rotundifolium	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Sulfated steroid skeleton
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Hydroxy acid
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
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	0.51	ALOGPS
logP	-2.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	437.73 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	274.8 m³·mol⁻¹	ChemAxon
Polarizability	122.36 Å³	ChemAxon
Number of Rings	9	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

163013493

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Rotundioside A (NP0071743)

MOL for NP0071743 ((-)-Rotundioside A)

3D MOL for NP0071743 ((-)-Rotundioside A)

3D SDF for NP0071743 ((-)-Rotundioside A)

3D-SDF for NP0071743 ((-)-Rotundioside A)

PDB for NP0071743 ((-)-Rotundioside A)

3D PDB for NP0071743 ((-)-Rotundioside A)

SMILES for NP0071743 ((-)-Rotundioside A)

INCHI for NP0071743 ((-)-Rotundioside A)

Structure for NP0071743 ((-)-Rotundioside A)

3D Structure for NP0071743 ((-)-Rotundioside A)