NP-MRD: Showing NP-Card for (-)-Okhotoside B3 (NP0076928)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-04-28 22:06:44 UTC

Updated at

2022-04-28 22:06:44 UTC

NP-MRD ID

NP0076928

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Okhotoside B3

Description

{[(2R,3R,4S,5R,6S)-6-{[(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5R)-2-{[(2S,4S,5R,6S,9S,12R,13R,16S,18R)-4-(acetyloxy)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-1(20)-en-16-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-3,5-dihydroxy-4-methoxyoxan-2-yl]methoxy}sulfonic acid belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups. (-)-Okhotoside B3 is found in Cucumaria okhotensis. Based on a literature review very few articles have been published on {[(2R,3R,4S,5R,6S)-6-{[(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5R)-2-{[(2S,4S,5R,6S,9S,12R,13R,16S,18R)-4-(acetyloxy)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-1(20)-en-16-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-3,5-dihydroxy-4-methoxyoxan-2-yl]methoxy}sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200062D          

 88 96  0  0  1  0            999 V2000
    3.6048   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014    0.3119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7791    1.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    1.1719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4637    0.5131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7860   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    0.6137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3226    1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    1.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    1.4738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0072    0.8150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3294    0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729    1.0836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7584    1.9085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0306    2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172    2.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    3.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    3.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    0.4248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7963   -0.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -0.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    0.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031    1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519    0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287    2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    1.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    0.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425   -0.5482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7459   -1.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870   -2.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3836   -1.4082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0613   -0.6488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5579    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767   -0.0906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8733    0.5682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6921    0.4676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0144   -0.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5178   -0.9507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6990   -0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8401   -1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3436   -2.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332   -0.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298    0.2664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0075    1.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    1.6847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3229    1.5840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6452    0.8246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1486    0.1658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4709   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4640    0.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7863   -0.0355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2898   -0.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6121   -1.4538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4309   -1.5544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9275   -0.8955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6052   -0.1361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1017    0.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7463   -0.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2429   -0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7532   -2.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1155   -2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4378   -2.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9412   -3.5309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4447   -4.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000   -4.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2824   -3.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8195    2.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6784    3.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3561    3.8624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5966    3.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0338    4.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1155    4.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1887    1.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510    1.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024   -1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -2.8265    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  1  0  0  0
  8  9  2  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  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 15 12  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  1  0  0  0
 24 25  2  0  0  0  0
 22 26  1  1  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  2  0  0  0  0
 29 31  1  0  0  0  0
 22 32  1  6  0  0  0
 11 33  1  6  0  0  0
  5 34  1  1  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  2 37  1  1  0  0  0
 38 37  1  6  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
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  6  0  0  0
 45 44  1  1  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
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 49 51  1  1  0  0  0
 51 52  1  0  0  0  0
 48 53  1  6  0  0  0
 54 53  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 54 59  1  0  0  0  0
 59 60  1  1  0  0  0
 58 61  1  6  0  0  0
 62 61  1  1  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 62 67  1  0  0  0  0
 67 68  1  6  0  0  0
 66 69  1  1  0  0  0
 69 70  1  0  0  0  0
 65 71  1  6  0  0  0
 64 72  1  1  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  2  0  0  0  0
 74 77  1  0  0  0  0
 57 78  1  1  0  0  0
 56 79  1  6  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 81 83  2  0  0  0  0
 81 84  1  0  0  0  0
 47 85  1  1  0  0  0
 46 86  1  6  0  0  0
 42 87  1  1  0  0  0
 41 88  1  6  0  0  0
M  END

     RDKit          3D

176184  0  0  0  0  0  0  0  0999 V2000
  -13.0138   -5.1996    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2983   -4.1581    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5577   -3.3935    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4520   -3.7260    1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9884   -2.3236    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0904   -1.8977    0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7147   -2.4210    0.6656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5354   -3.9181    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0625   -1.9365    1.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1828   -0.9055    1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0159    0.1139    2.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6481   -1.3787    0.2005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4748   -2.2766    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391   -1.6559    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644   -0.2061    0.2239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2515    0.5231    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5266    1.7215    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5134    2.4924    1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    1.9806    0.8797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0135    2.8187    1.2370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5539    2.7109    2.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829    4.2643    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    2.3560    0.2690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9074    3.2365    0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    3.7327   -1.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3028    5.0512   -1.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    5.5768   -2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851    5.5750   -3.2228 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1185    6.7732   -3.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    5.0932   -2.2376 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1588    5.3084   -2.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965    3.6830   -1.8601 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4982    3.0087   -1.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132    1.8891   -1.8403 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0070    0.8244   -0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.1587   -0.7973 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8618   -0.9173    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579   -1.7016    0.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413    1.0488   -0.2460 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5660    0.5310   -0.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602    0.7763    1.0503 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9140    1.9556    0.9596 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560    1.8580    0.9356 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8882    1.5549   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5538    2.5919   -1.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2137    2.3534   -2.7891 S   0  0  1  0  0  6  0  0  0  0  0  0
    9.5210    0.9100   -2.9994 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180    2.8865   -3.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6632    3.2085   -2.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261    1.0268    2.0752 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3584    1.5115    3.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625   -0.3801    1.8607 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9689   -0.9907    0.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8291   -1.9944    1.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1663   -1.5986    1.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544   -2.4259    1.8431 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4077   -1.9700    1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6791   -2.1284    0.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2198   -1.6751   -0.1372 S   0  0  2  0  0  6  0  0  0  0  0  0
   15.3138   -0.1676   -0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4767   -2.0403   -1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3881   -2.4457    0.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8750   -3.8590    1.4349 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5607   -4.7103    2.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8892   -4.0041    0.3057 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4746   -3.4267   -0.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6839   -4.4011   -1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5837   -3.3273    0.5948 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7338   -4.1326    1.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837   -0.3721    1.7002 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2292   -0.5505    2.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295    2.3240   -1.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8924    3.4320   -0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    2.1708   -2.3266 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8215    1.1391   -3.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    0.9842    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327    0.0068    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    0.5062    1.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3882    0.1903    2.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2294   -0.2467   -0.7475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7245   -0.8394   -2.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5579    0.4182   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3520   -0.8559   -1.3222 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6556   -0.4968   -1.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4093   -0.4082   -2.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8331    0.0226   -2.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8730   -0.6886   -3.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8784   -1.9267   -0.4599 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.6620   -5.4957   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1657   -5.8357    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8623   -2.7551    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4202   -2.8008   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3131   -4.1860    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6735   -4.4834    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1429   -3.8730    2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5813   -1.9602    2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9604   -1.7062    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9903   -0.7696    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6745   -2.1069   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5422   -4.2009    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2579   -4.4960    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3940   -4.3230    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6867   -2.9878    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4749   -2.9415   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746   -1.8595    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891   -2.2292   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -0.0740   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4794    2.1912    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7165    2.5353    2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6078    3.5427    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200    2.0142   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    3.3632    2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    3.1193    3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423    1.7234    2.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    4.8401    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746    4.3965   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411    4.5700    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    2.2206   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    3.1637   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    6.6357   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    5.0809   -3.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    4.7976   -4.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261    7.2663   -3.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    5.6956   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    6.2269   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    3.1301   -2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    1.6855   -2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268   -0.4655   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245   -0.4421    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -1.6037   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -1.9993   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.4257    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880    1.1405    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6372    2.9126    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6399    0.5650   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9893    1.5816   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4763    4.1415   -3.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9069    1.0031    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1097    1.8164    3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5293   -0.9173    2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7355   -2.1117    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7333   -2.3142    2.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1002   -2.5794    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4883   -0.9249    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2775   -2.0247    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8590   -4.2486    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9790   -4.4227    3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7281   -5.0977    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3774   -5.1690   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1297   -3.9097   -2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7387   -4.8936   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710   -3.1182   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826   -4.2316    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450   -1.3143    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701   -1.0315    2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    2.5096   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105    3.9338    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716    3.0774   -2.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    1.2578   -4.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    0.9848    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    0.5886   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -0.7185   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -0.6826    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340    1.1026    3.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -0.3449    2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363   -0.4932    3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6365   -0.7635   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1692   -0.2321   -2.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1031   -1.8710   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9770    0.8049   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5544    1.1050   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9744   -1.0640   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1788    0.6632   -3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9347    0.6796   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5217   -0.8313   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5104   -2.8083   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
 67 66  1  0
 66 65  1  0
 65 63  1  0
 63 64  1  0
 63 56  1  0
 56 57  1  0
 57 58  1  0
 59 58  1  1
 59 62  1  0
 59 60  2  0
 59 61  2  0
 56 55  1  0
 55 54  1  0
 54 53  1  0
 53 52  1  0
 52 50  1  0
 50 51  1  0
 50 43  1  0
 43 44  1  0
 44 45  1  0
 46 45  1  1
 46 49  1  0
 46 47  2  0
 46 48  2  0
 43 42  1  0
 42 41  1  0
 41 40  1  0
 40 39  1  0
 39 72  1  0
 72 73  1  0
 72 74  1  0
 74 75  1  0
 74 34  1  0
 34 33  1  0
 33 32  1  0
 32 30  1  0
 30 31  1  0
 30 28  1  0
 28 29  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  1
 78 15  1  0
 15 14  1  0
 14 13  1  0
 12 13  1  1
 12 88  1  0
 88 83  1  0
 83 82  1  0
 82 80  1  0
 80 81  1  6
 80 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 85 87  2  0
 88  7  1  0
  7  8  1  1
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
  7  9  1  0
  9 10  1  0
 10 11  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 41 70  1  0
 70 71  1  0
 54 68  1  0
 68 69  1  0
 68 65  1  0
 70 52  1  0
 36 39  1  0
 25 32  1  0
 20 23  1  0
 19 78  1  0
 16 15  1  0
 80 12  1  0
 12 10  1  0
 67149  1  0
 67150  1  0
 67151  1  0
 65148  1  6
 63146  1  6
 64147  1  0
 56142  1  1
 57143  1  0
 57144  1  0
 62145  1  0
 54141  1  1
 52140  1  1
 50138  1  1
 51139  1  0
 43134  1  1
 44135  1  0
 44136  1  0
 49137  1  0
 41133  1  1
 39132  1  1
 72156  1  6
 73157  1  0
 74158  1  6
 75159  1  0
 34127  1  6
 32126  1  6
 30124  1  1
 31125  1  0
 28122  1  6
 29123  1  0
 27120  1  0
 27121  1  0
 25119  1  6
 23118  1  6
 76160  1  0
 76161  1  0
 77162  1  0
 77163  1  0
 79164  1  0
 79165  1  0
 79166  1  0
 15107  1  6
 14105  1  0
 14106  1  0
 13103  1  0
 13104  1  0
 88176  1  6
 83172  1  6
 82170  1  0
 82171  1  0
 81167  1  0
 81168  1  0
 81169  1  0
 17108  1  0
 18109  1  0
 18110  1  0
 19111  1  6
 21112  1  0
 21113  1  0
 21114  1  0
 22115  1  0
 22116  1  0
 22117  1  0
 86173  1  0
 86174  1  0
 86175  1  0
  8100  1  0
  8101  1  0
  8102  1  0
  6 98  1  0
  6 99  1  0
  5 96  1  0
  5 97  1  0
  4 94  1  0
  4 95  1  0
  3 91  1  0
  3 92  1  0
  3 93  1  0
  1 89  1  0
  1 90  1  0
 36128  1  6
 37129  1  0
 37130  1  0
 38131  1  0
 70154  1  6
 71155  1  0
 68152  1  6
 69153  1  0
M  END


  Mrv1652304292200062D          

 88 96  0  0  1  0            999 V2000
    3.6048   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014    0.3119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7791    1.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    1.1719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4637    0.5131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7860   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    0.6137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3226    1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    1.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    1.4738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0072    0.8150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3294    0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729    1.0836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7584    1.9085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0306    2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172    2.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    3.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    3.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    0.4248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7963   -0.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -0.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    0.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031    1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519    0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287    2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    1.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    0.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425   -0.5482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7459   -1.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870   -2.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3836   -1.4082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0613   -0.6488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5579    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767   -0.0906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8733    0.5682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6921    0.4676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0144   -0.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5178   -0.9507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6990   -0.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8401   -1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3436   -2.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332   -0.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298    0.2664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0075    1.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    1.6847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3229    1.5840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6452    0.8246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1486    0.1658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4709   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4640    0.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7863   -0.0355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2898   -0.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6121   -1.4538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4309   -1.5544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9275   -0.8955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6052   -0.1361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1017    0.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7463   -0.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2429   -0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7532   -2.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1155   -2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4378   -2.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9412   -3.5309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4447   -4.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000   -4.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2824   -3.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8195    2.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6784    3.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3561    3.8624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5966    3.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0338    4.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1155    4.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1887    1.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510    1.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024   -1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -2.8265    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  1  0  0  0
  8  9  2  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  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 15 12  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  1  0  0  0
 24 25  2  0  0  0  0
 22 26  1  1  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  2  0  0  0  0
 29 31  1  0  0  0  0
 22 32  1  6  0  0  0
 11 33  1  6  0  0  0
  5 34  1  1  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  2 37  1  1  0  0  0
 38 37  1  6  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
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  6  0  0  0
 45 44  1  1  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
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 49 51  1  1  0  0  0
 51 52  1  0  0  0  0
 48 53  1  6  0  0  0
 54 53  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 54 59  1  0  0  0  0
 59 60  1  1  0  0  0
 58 61  1  6  0  0  0
 62 61  1  1  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 62 67  1  0  0  0  0
 67 68  1  6  0  0  0
 66 69  1  1  0  0  0
 69 70  1  0  0  0  0
 65 71  1  6  0  0  0
 64 72  1  1  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  2  0  0  0  0
 74 77  1  0  0  0  0
 57 78  1  1  0  0  0
 56 79  1  6  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 81 83  2  0  0  0  0
 81 84  1  0  0  0  0
 47 85  1  1  0  0  0
 46 86  1  6  0  0  0
 42 87  1  1  0  0  0
 41 88  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0076928

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)CO[C@@H]4O[C@H]4CC[C@]5(C)[C@H]6CC[C@]78[C@H]([C@H](C[C@@]7(C)C6=CC[C@H]5C4(C)C)OC(C)=O)[C@](C)(CCCC(C)=C)OC8=O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C56H88O30S2/c1-24(2)11-10-16-55(8)46-29(78-25(3)58)19-54(7)27-12-13-33-52(4,5)34(15-17-53(33,6)26(27)14-18-56(46,54)51(67)86-55)82-50-45(35(60)28(59)21-75-50)85-47-39(64)38(63)42(30(20-57)79-47)83-49-41(66)44(37(62)32(81-49)23-77-88(71,72)73)84-48-40(65)43(74-9)36(61)31(80-48)22-76-87(68,69)70/h12,26,28-50,57,59-66H,1,10-11,13-23H2,2-9H3,(H,68,69,70)(H,71,72,73)/t26-,28+,29-,30+,31+,32+,33-,34-,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,45+,46+,47-,48-,49-,50+,53+,54-,55-,56+/m0/s1

> <INCHI_KEY>
NVUVTGYJFXSJQC-CSMPSEKOSA-N

> <FORMULA>
C56H88O30S2

> <MOLECULAR_WEIGHT>
1305.41

> <EXACT_MASS>
1304.480183782

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
131.99992670486105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5R)-2-{[(2S,4S,5R,6S,9S,12R,13R,16S,18R)-4-(acetyloxy)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-3.946557305753234

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.688012244807088

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2965406260782197

> <JCHEM_PKA_STRONGEST_BASIC>
-3.656974891290762

> <JCHEM_POLAR_SURFACE_AREA>
444.94000000000005

> <JCHEM_REFRACTIVITY>
292.7935999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5R)-2-{[(2S,4S,5R,6S,9S,12R,13R,16S,18R)-4-(acetyloxy)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxysulfonic 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       6.729  -0.648   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.656   0.582   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.054   2.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.526   2.188   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.599   0.958   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.200  -0.460   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.070   1.146   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.469   2.563   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.396   3.793   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   3.605   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.940   2.751   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.013   1.521   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.615   0.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.143  -0.084   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.443   2.023   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.416   3.563   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.057   4.013   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.645   4.489   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.458   6.018   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.040   6.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.687   6.945   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.370   0.793   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.486  -0.469   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.014  -0.018   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.216  -0.945   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.724   0.061   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.036   0.868   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.391   0.135   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.702   0.942   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.659   2.482   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.057   0.210   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.698   1.572   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.734   4.071   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.672  -0.272   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.450   2.651   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.295   3.521   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.184   0.394   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.786  -1.023   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.859  -2.253   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.461  -3.671   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.989  -3.859   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.916  -2.629   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.314  -1.211   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.241   0.019   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.770  -0.169   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.697   1.061   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.225   0.873   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.827  -0.545   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.900  -1.775   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      14.371  -1.587   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      16.502  -3.192   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.575  -4.422   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      18.355  -0.733   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      19.282   0.497   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      18.681   1.915   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      19.608   3.145   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.136   2.957   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      21.738   1.539   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      20.811   0.309   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      21.412  -1.108   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      23.266   1.351   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      23.868  -0.066   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      22.941  -1.296   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      23.542  -2.714   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      25.071  -2.901   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      25.998  -1.672   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      25.396  -0.254   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      26.323   0.976   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      27.526  -1.860   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      28.453  -0.630   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      25.673  -4.319   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      22.616  -3.943   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      23.217  -5.361   0.000  0.00  0.00           O+0
HETATM   74  S   UNK     0      22.290  -6.591   0.000  0.00  0.00           S+0
HETATM   75  O   UNK     0      21.363  -7.821   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      23.520  -7.518   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      21.060  -5.664   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      22.063   4.187   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      19.006   4.562   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      19.933   5.792   0.000  0.00  0.00           O+0
HETATM   81  S   UNK     0      19.331   7.210   0.000  0.00  0.00           S+0
HETATM   82  O   UNK     0      17.914   6.608   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      18.730   8.627   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      20.749   7.811   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      17.152   2.103   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      14.095   2.478   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      13.445  -2.817   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      11.591  -5.276   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   37                                                  
CONECT    3    2    4   35   36                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   34                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17   33                                             
CONECT   12   11   13   15   24                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   11                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   15   23   26   32                                             
CONECT   23   22   24                                                       
CONECT   24   23   12   25                                                  
CONECT   25   24                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   22                                                            
CONECT   33   11                                                            
CONECT   34    5                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    2   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   88                                                  
CONECT   42   41   43   87                                                  
CONECT   43   42   38   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   86                                                  
CONECT   47   46   48   85                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   48   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   79                                                  
CONECT   57   56   58   78                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   54   60                                                  
CONECT   60   59                                                            
CONECT   61   58   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   72                                                  
CONECT   65   64   66   71                                                  
CONECT   66   65   67   69                                                  
CONECT   67   66   62   68                                                  
CONECT   68   67                                                            
CONECT   69   66   70                                                       
CONECT   70   69                                                            
CONECT   71   65                                                            
CONECT   72   64   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   76   77                                             
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   74                                                            
CONECT   78   57                                                            
CONECT   79   56   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82   83   84                                             
CONECT   82   81                                                            
CONECT   83   81                                                            
CONECT   84   81                                                            
CONECT   85   47                                                            
CONECT   86   46                                                            
CONECT   87   42                                                            
CONECT   88   41                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  192    0
END

View in JSmol

Synonyms

Value	Source
{[(2R,3R,4S,5R,6S)-6-{[(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5R)-2-{[(2S,4S,5R,6S,9S,12R,13R,16S,18R)-4-(acetyloxy)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-1(20)-en-16-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-3,5-dihydroxy-4-methoxyoxan-2-yl]methoxy}sulfonate	Generator
{[(2R,3R,4S,5R,6S)-6-{[(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5R)-2-{[(2S,4S,5R,6S,9S,12R,13R,16S,18R)-4-(acetyloxy)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-1(20)-en-16-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-[(sulphooxy)methyl]oxan-4-yl]oxy}-3,5-dihydroxy-4-methoxyoxan-2-yl]methoxy}sulphonate	Generator
{[(2R,3R,4S,5R,6S)-6-{[(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5R)-2-{[(2S,4S,5R,6S,9S,12R,13R,16S,18R)-4-(acetyloxy)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-1(20)-en-16-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-[(sulphooxy)methyl]oxan-4-yl]oxy}-3,5-dihydroxy-4-methoxyoxan-2-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₅₆H₈₈O₃₀S₂

Average Mass

1305.4100 Da

Monoisotopic Mass

1304.48018 Da

IUPAC Name

{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5R)-2-{[(2S,4S,5R,6S,9S,12R,13R,16S,18R)-4-(acetyloxy)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}sulfonic acid

Traditional Name

[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5R)-2-{[(2S,4S,5R,6S,9S,12R,13R,16S,18R)-4-(acetyloxy)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)CO[C@@H]4O[C@H]4CC[C@]5(C)[C@H]6CC[C@]78[C@H]([C@H](C[C@@]7(C)C6=CC[C@H]5C4(C)C)OC(C)=O)[C@](C)(CCCC(C)=C)OC8=O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C56H88O30S2/c1-24(2)11-10-16-55(8)46-29(78-25(3)58)19-54(7)27-12-13-33-52(4,5)34(15-17-53(33,6)26(27)14-18-56(46,54)51(67)86-55)82-50-45(35(60)28(59)21-75-50)85-47-39(64)38(63)42(30(20-57)79-47)83-49-41(66)44(37(62)32(81-49)23-77-88(71,72)73)84-48-40(65)43(74-9)36(61)31(80-48)22-76-87(68,69)70/h12,26,28-50,57,59-66H,1,10-11,13-23H2,2-9H3,(H,68,69,70)(H,71,72,73)/t26-,28+,29-,30+,31+,32+,33-,34-,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,45+,46+,47-,48-,49-,50+,53+,54-,55-,56+/m0/s1

InChI Key

NVUVTGYJFXSJQC-CSMPSEKOSA-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
Cucumaria okhotensis	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharide sulfates

Alternative Parents

Substituents

Oligosaccharide sulfate
Triterpenoid
Steroidal glycoside
Steroid ester
O-glycosyl compound
Glycosyl compound
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Organic sulfuric acid or derivatives
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	0.01	ALOGPS
logP	-3.9	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	444.94 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	292.79 m³·mol⁻¹	ChemAxon
Polarizability	132 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

163105288

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Okhotoside B3 (NP0076928)

MOL for NP0076928 ((-)-Okhotoside B3)

3D MOL for NP0076928 ((-)-Okhotoside B3)

3D SDF for NP0076928 ((-)-Okhotoside B3)

3D-SDF for NP0076928 ((-)-Okhotoside B3)

PDB for NP0076928 ((-)-Okhotoside B3)

3D PDB for NP0076928 ((-)-Okhotoside B3)

SMILES for NP0076928 ((-)-Okhotoside B3)

INCHI for NP0076928 ((-)-Okhotoside B3)

Structure for NP0076928 ((-)-Okhotoside B3)

3D Structure for NP0076928 ((-)-Okhotoside B3)