NP-MRD: Showing NP-Card for [(1r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,7-trihydroxy-1-[(2r,5s)-5-{[(2r,3r,4r,5s)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid (NP0203003)

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Record Information

Version

2.0

Created at

2022-09-04 22:21:42 UTC

Updated at

2022-09-04 22:21:42 UTC

NP-MRD ID

NP0203003

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,7-trihydroxy-1-[(2r,5s)-5-{[(2r,3r,4r,5s)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid

Description

[(1R,2S,5S,7S,8S,10S,11S,12S,14R,15R)-5,10,12-trihydroxy-14-[(2R,5S)-5-{[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl]oxidanesulfonic acid belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. [(1r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,7-trihydroxy-1-[(2r,5s)-5-{[(2r,3r,4r,5s)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid is found in Oreaster reticulatus. Based on a literature review very few articles have been published on [(1R,2S,5S,7S,8S,10S,11S,12S,14R,15R)-5,10,12-trihydroxy-14-[(2R,5S)-5-{[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052200212D          

 46 50  0  0  1  0            999 V2000
    6.6635   -7.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903   -7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9896   -6.6796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2254   -6.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0277   -7.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   -8.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936   -6.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291   -5.6591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8182   -4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1701    0.2471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153   -0.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0249    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    0.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -6.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300   -5.8567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5608   -5.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 20 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 19 40  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  1  0  0  0
 10 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  8 45  1  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
    9.5753    0.1892    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401   -0.1672    0.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    0.9648    0.2522 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7287    0.8857   -1.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3857    1.8590   -2.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6287    1.9034   -3.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344    1.3360   -0.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    0.7686    0.4501 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8185   -0.5438    0.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -0.8514    1.0156 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7491   -1.5470   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6879    1.1600   -2.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    0.6022   -0.2977 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1112    2.0683   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    2.1215   -0.9658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8278    3.3062   -0.4716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    0.8781   -0.3395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1583    0.4991   -0.6590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4614    0.3031   -1.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833    1.6438   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4899    1.1653   -0.6271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4345    2.1467   -0.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1128    2.8224   -1.7428 S   0  0  0  0  0  6  0  0  0  0  0  0
   -7.5602    4.2441   -1.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3438    2.0384   -2.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0902    2.7446   -3.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8209   -0.0305    0.1856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2438   -0.4725    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5202   -1.2867    1.3774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4698   -2.2775    1.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2490   -1.8096    1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808   -2.2920    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -1.1833   -0.0457 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.4871   -0.6512    0.2587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4495   -1.6911    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7054   -0.1447   -0.6387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8168   -0.8014   -1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -1.7320    2.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -2.0818    2.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -2.9161    1.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    1.1461    1.2665 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3010    2.4623    1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3098   -2.4703   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119   -1.8345    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749   -1.3353   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -0.4127   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    1.2195   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204    2.0749   -2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    0.4063   -3.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 40  1  0
 40 41  1  6
 40 39  1  0
 39 38  1  0
 38 37  1  0
 37 35  1  0
 35 36  1  6
 35 34  1  0
 34 33  1  0
 33 31  1  0
 31 32  1  0
 31 30  1  0
 30 29  1  0
 29 23  1  0
 23 22  1  0
 22 20  1  0
 20 21  1  6
 23 24  1  0
 24 25  1  0
 25 28  1  0
 25 26  2  0
 25 27  2  0
 10 42  1  0
 42 43  1  0
 42 44  1  0
  8 45  1  0
 45 46  1  0
 45  3  1  0
 40 15  1  0
 20 37  1  0
 20 19  1  0
 29 35  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  6
  4 51  1  6
  5 52  1  0
  5 53  1  0
  6 54  1  0
  8 55  1  1
 10 56  1  1
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  1
 14 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  1
 16 66  1  0
 16 67  1  0
 17 68  1  6
 18 69  1  0
 19 70  1  1
 41 93  1  0
 41 94  1  0
 41 95  1  0
 39 91  1  0
 39 92  1  0
 38 89  1  0
 38 90  1  0
 37 88  1  1
 36 85  1  0
 36 86  1  0
 36 87  1  0
 34 83  1  0
 34 84  1  0
 33 81  1  0
 33 82  1  0
 31 79  1  1
 32 80  1  0
 30 77  1  0
 30 78  1  0
 29 76  1  1
 23 74  1  6
 22 72  1  0
 22 73  1  0
 21 71  1  0
 28 75  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  1
 46104  1  0
M  END


  Mrv1652309052200212D          

 46 50  0  0  1  0            999 V2000
    6.6635   -7.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903   -7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9896   -6.6796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2254   -6.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0277   -7.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   -8.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936   -6.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291   -5.6591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8182   -4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1701    0.2471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153   -0.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0249    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    0.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -6.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300   -5.8567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5608   -5.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 20 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 19 40  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  1  0  0  0
 10 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  8 45  1  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0203003

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](CO)O[C@@H](O[C@@H](CC[C@@H](C)[C@H]2C[C@H](O)[C@@H]3[C@]2(C)CC[C@@H]2[C@@]4(C)CC[C@H](O)C[C@@H]4[C@H](C[C@@]32O)OS(O)(=O)=O)C(C)C)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H58O12S/c1-17(2)23(43-30-27(37)28(42-6)25(16-34)44-30)8-7-18(3)20-14-22(36)29-32(20,5)12-10-26-31(4)11-9-19(35)13-21(31)24(15-33(26,29)38)45-46(39,40)41/h17-30,34-38H,7-16H2,1-6H3,(H,39,40,41)/t18-,19+,20-,21-,22+,23+,24+,25+,26-,27-,28+,29-,30-,31+,32-,33+/m1/s1

> <INCHI_KEY>
NNJQCKSXTPHYQI-MOCANMLZSA-N

> <FORMULA>
C33H58O12S

> <MOLECULAR_WEIGHT>
678.88

> <EXACT_MASS>
678.364898482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
74.19874929639238

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,5S,7S,8S,10S,11S,12S,14R,15R)-5,10,12-trihydroxy-14-[(2R,5S)-5-{[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
0.5404748732204344

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.353184418994744

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3613376989931227

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6910324683510023

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
167.2005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,5S,7S,8S,10S,11S,12S,14R,15R)-5,10,12-trihydroxy-14-[(2R,5S)-5-{[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      12.438 -14.821   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.489 -13.281   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.181 -12.469   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.754 -13.049   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.385 -14.544   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.906 -14.972   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.761 -11.872   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.574 -10.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.994  -9.137   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.468  -8.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.888  -7.500   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.624  -0.764   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.313  -1.800   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      13.384   0.461   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0      13.655  -1.055   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.113   1.977   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.900   0.732   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.523 -10.142   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.104 -11.569   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.998  -9.932   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.069 -10.933   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.247  -9.940   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   45                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   40                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   40                                                  
CONECT   20   19   21   22   37                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   23   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   29   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   20   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   19   15   41                                             
CONECT   41   40                                                            
CONECT   42   10   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    8    3   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
[(1R,2S,5S,7S,8S,10S,11S,12S,14R,15R)-5,10,12-Trihydroxy-14-[(2R,5S)-5-{[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-8-yl]oxidanesulfonate	Generator
[(1R,2S,5S,7S,8S,10S,11S,12S,14R,15R)-5,10,12-Trihydroxy-14-[(2R,5S)-5-{[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-8-yl]oxidanesulphonate	Generator
[(1R,2S,5S,7S,8S,10S,11S,12S,14R,15R)-5,10,12-Trihydroxy-14-[(2R,5S)-5-{[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-8-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₃₃H₅₈O₁₂S

Average Mass

678.8800 Da

Monoisotopic Mass

678.36490 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](CO)O[C@@H](O[C@@H](CC[C@@H](C)[C@H]2C[C@H](O)[C@@H]3[C@]2(C)CC[C@@H]2[C@@]4(C)CC[C@H](O)C[C@@H]4[C@H](C[C@@]32O)OS(O)(=O)=O)C(C)C)[C@@H]1O

InChI Identifier

InChI=1S/C33H58O12S/c1-17(2)23(43-30-27(37)28(42-6)25(16-34)44-30)8-7-18(3)20-14-22(36)29-32(20,5)12-10-26-31(4)11-9-19(35)13-21(31)24(15-33(26,29)38)45-46(39,40)41/h17-30,34-38H,7-16H2,1-6H3,(H,39,40,41)/t18-,19+,20-,21-,22+,23+,24+,25+,26-,27-,28+,29-,30-,31+,32-,33+/m1/s1

InChI Key

NNJQCKSXTPHYQI-MOCANMLZSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Oreaster reticulatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Sulfated steroid skeleton
3-beta-hydroxysteroid
Hydroxysteroid
15-hydroxysteroid
3-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monosaccharide
Tetrahydrofuran
Tertiary alcohol
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	0.54	ChemAxon
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	167.2 m³·mol⁻¹	ChemAxon
Polarizability	74.2 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

101916974

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,7-trihydroxy-1-[(2r,5s)-5-{[(2r,3r,4r,5s)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid (NP0203003)

MOL for NP0203003 ([(1r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,7-trihydroxy-1-[(2r,5s)-5-{[(2r,3r,4r,5s)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D MOL for NP0203003 ([(1r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,7-trihydroxy-1-[(2r,5s)-5-{[(2r,3r,4r,5s)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D SDF for NP0203003 ([(1r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,7-trihydroxy-1-[(2r,5s)-5-{[(2r,3r,4r,5s)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D-SDF for NP0203003 ([(1r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,7-trihydroxy-1-[(2r,5s)-5-{[(2r,3r,4r,5s)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

PDB for NP0203003 ([(1r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,7-trihydroxy-1-[(2r,5s)-5-{[(2r,3r,4r,5s)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D PDB for NP0203003 ([(1r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,7-trihydroxy-1-[(2r,5s)-5-{[(2r,3r,4r,5s)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

SMILES for NP0203003 ([(1r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,7-trihydroxy-1-[(2r,5s)-5-{[(2r,3r,4r,5s)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

INCHI for NP0203003 ([(1r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,7-trihydroxy-1-[(2r,5s)-5-{[(2r,3r,4r,5s)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

Structure for NP0203003 ([(1r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,7-trihydroxy-1-[(2r,5s)-5-{[(2r,3r,4r,5s)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D Structure for NP0203003 ([(1r,3s,3as,3bs,5s,5as,7s,9as,9br,11ar)-3,3b,7-trihydroxy-1-[(2r,5s)-5-{[(2r,3r,4r,5s)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy}-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)