NP-MRD: Showing NP-Card for Saprosmoside C (NP0024551)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 16:54:15 UTC

Updated at

2021-06-29 23:48:58 UTC

NP-MRD ID

NP0024551

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Saprosmoside C

Provided By

JEOL Database JEOL Logo

Description

Saprosmoside C is found in Saprosma scortechinii. Saprosmoside C was first documented in 2002 (Ling, S.-K., et al.). Based on a literature review very few articles have been published on (2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(4S,7S,8S,11S)-6-({[(methylsulfanyl)carbonyl]oxy}methyl)-2-oxo-3,9-dioxatricyclo[5.3.1.0⁴,¹¹]Undeca-1(10),5-dien-8-yl]oxy}oxan-4-yl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118543D          

 98104  0  0  0  0            999 V2000
   -7.9043    3.7403    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3363    3.3139    1.6768 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772    4.9316    1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101    5.9150    1.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310    4.9737    2.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655    6.2799    2.7410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6767    6.1505    3.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    6.8871    4.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    6.4500    5.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0208    7.5348    5.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    7.6235    3.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    8.4526    3.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    6.5564    3.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    6.6771    1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    5.8865    0.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    4.8322    1.6428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5501    3.6146    1.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    3.0072    0.2899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9368    2.4545    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    1.7903   -1.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5525    1.3090   -1.2324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7735    0.5971   -2.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    0.6200   -1.2702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1866   -0.0520   -2.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    1.1393   -1.0732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2002   -0.0140   -1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.0753   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    0.8344   -2.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -1.4610   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444   -1.6783   -3.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836   -2.9011   -3.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -4.0144   -3.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1055   -5.2140   -3.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -5.6068   -4.4499 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1149   -6.1730   -4.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -6.6108   -6.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9051   -7.1177   -6.8160 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9353   -6.0738   -6.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389   -7.7066   -6.4382 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5555   -8.0975   -7.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -7.1976   -5.8465 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6075   -8.2729   -5.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -6.6585   -4.4354 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6773   -6.1070   -3.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -3.9317   -1.5878 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6215   -4.9258   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -6.3720   -1.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7397   -7.1108   -0.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -4.3148   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -2.8470   -1.5879 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1266   -2.5976   -2.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -2.5741   -1.3451 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4413    1.9035    0.2456 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7498    2.4743    0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    5.0768    3.1332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4247    5.5619    3.8876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4972    4.3903    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7327    4.2389   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4737    2.8255    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595    6.9359    3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    6.6944    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    7.6948    4.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    5.9282    5.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    7.4830    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    4.7062    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    3.7627   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    2.5023   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982    0.6543   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337    2.1661   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302    0.4074   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -0.1334   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.0312   -2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887    1.8048   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -0.8962   -3.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -4.0402   -3.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -4.7344   -5.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -5.7396   -6.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -7.4371   -7.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -7.9532   -6.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -5.7122   -5.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -8.6015   -5.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609   -8.6546   -7.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918   -6.4262   -6.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3579   -7.9394   -5.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863   -7.4817   -3.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524   -5.6278   -3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   -4.0650   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -6.8067   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -6.4978   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129   -7.0463   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -4.8072   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019   -2.2999   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439   -1.6880   -2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -2.3406   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    1.2122    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    3.0664    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071    4.1336    3.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    4.7548    4.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
  5  3  1  0  0  0  0
  9  8  1  0  0  0  0
  3  4  2  0  0  0  0
 15 14  1  0  0  0  0
  3  2  1  0  0  0  0
  8  7  2  0  0  0  0
 14 13  2  0  0  0  0
 56 13  1  0  0  0  0
 53 18  1  0  0  0  0
 53 25  1  0  0  0  0
 23 25  1  0  0  0  0
 23 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 23 24  1  0  0  0  0
 39 36  1  0  0  0  0
 39 41  1  0  0  0  0
 41 43  1  0  0  0  0
 43 34  1  0  0  0  0
 39 40  1  0  0  0  0
 36 37  1  0  0  0  0
 25 26  1  0  0  0  0
 37 38  1  0  0  0  0
 52 50  1  0  0  0  0
 53 54  1  0  0  0  0
 55  7  1  0  0  0  0
 21 22  1  0  0  0  0
 16 17  1  0  0  0  0
 50 49  1  0  0  0  0
 49 46  2  0  0  0  0
 45 46  1  0  0  0  0
 45 52  1  0  0  0  0
  7  6  1  0  0  0  0
 45 32  1  0  0  0  0
 55 56  1  0  0  0  0
 32 31  1  0  0  0  0
  6  5  1  0  0  0  0
 31 30  1  0  0  0  0
  9 10  1  0  0  0  0
 30 29  2  0  0  0  0
 52 29  1  0  0  0  0
 56  9  1  0  0  0  0
 29 27  1  0  0  0  0
 13 11  1  0  0  0  0
 27 28  2  0  0  0  0
 32 33  1  0  0  0  0
 55 16  1  0  0  0  0
 46 47  1  0  0  0  0
 11 10  1  0  0  0  0
 47 48  1  0  0  0  0
 50 51  1  0  0  0  0
 26 27  1  0  0  0  0
 11 12  2  0  0  0  0
  2  1  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 20 21  1  0  0  0  0
 18 17  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 34 33  1  0  0  0  0
 56 98  1  1  0  0  0
  9 63  1  1  0  0  0
  8 62  1  0  0  0  0
 55 97  1  1  0  0  0
 16 65  1  6  0  0  0
 14 64  1  0  0  0  0
 18 66  1  6  0  0  0
 23 71  1  1  0  0  0
 24 72  1  0  0  0  0
 25 73  1  6  0  0  0
 53 95  1  1  0  0  0
 54 96  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 20 67  1  6  0  0  0
 22 70  1  0  0  0  0
  6 60  1  0  0  0  0
  6 61  1  0  0  0  0
 34 76  1  6  0  0  0
 39 81  1  1  0  0  0
 40 82  1  0  0  0  0
 44 86  1  0  0  0  0
 43 85  1  1  0  0  0
 36 77  1  6  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 42 84  1  0  0  0  0
 41 83  1  6  0  0  0
 38 80  1  0  0  0  0
 52 94  1  1  0  0  0
 50 92  1  1  0  0  0
 49 91  1  0  0  0  0
 45 87  1  1  0  0  0
 32 75  1  6  0  0  0
 30 74  1  0  0  0  0
 47 88  1  0  0  0  0
 47 89  1  0  0  0  0
 48 90  1  0  0  0  0
 51 93  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
   -7.9043    3.7403    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3363    3.3139    1.6768 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772    4.9316    1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101    5.9150    1.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310    4.9737    2.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655    6.2799    2.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    6.1505    3.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    6.8871    4.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    6.4500    5.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0208    7.5348    5.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    7.6235    3.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    8.4526    3.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    6.5564    3.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    6.6771    1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    5.8865    0.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    4.8322    1.6428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5501    3.6146    1.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    3.0072    0.2899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9368    2.4545    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    1.7903   -1.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5525    1.3090   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735    0.5971   -2.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    0.6200   -1.2702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1866   -0.0520   -2.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    1.1393   -1.0732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2002   -0.0140   -1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.0753   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    0.8344   -2.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -1.4610   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444   -1.6783   -3.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836   -2.9011   -3.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -4.0144   -3.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1055   -5.2140   -3.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -5.6068   -4.4499 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1149   -6.1730   -4.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -6.6108   -6.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9051   -7.1177   -6.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -6.0738   -6.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389   -7.7066   -6.4382 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5555   -8.0975   -7.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -7.1976   -5.8465 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6075   -8.2729   -5.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -6.6585   -4.4354 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6773   -6.1070   -3.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -3.9317   -1.5878 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6215   -4.9258   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -6.3720   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397   -7.1108   -0.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -4.3148   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -2.8470   -1.5879 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1266   -2.5976   -2.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -2.5741   -1.3451 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4413    1.9035    0.2456 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7498    2.4743    0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    5.0768    3.1332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4247    5.5619    3.8876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4972    4.3903    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7327    4.2389   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4737    2.8255    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595    6.9359    3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    6.6944    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    7.6948    4.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    5.9282    5.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    7.4830    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    4.7062    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    3.7627   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    2.5023   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982    0.6543   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337    2.1661   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302    0.4074   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -0.1334   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.0312   -2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887    1.8048   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -0.8962   -3.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -4.0402   -3.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -4.7344   -5.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -5.7396   -6.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -7.4371   -7.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -7.9532   -6.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -5.7122   -5.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -8.6015   -5.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609   -8.6546   -7.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918   -6.4262   -6.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3579   -7.9394   -5.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863   -7.4817   -3.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524   -5.6278   -3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   -4.0650   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -6.8067   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -6.4978   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129   -7.0463   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -4.8072   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019   -2.2999   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439   -1.6880   -2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -2.3406   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    1.2122    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    3.0664    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071    4.1336    3.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    4.7548    4.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
  5  3  1  0
  9  8  1  0
  3  4  2  0
 15 14  1  0
  3  2  1  0
  8  7  2  0
 14 13  2  0
 56 13  1  0
 53 18  1  0
 53 25  1  0
 23 25  1  0
 23 20  1  0
 20 19  1  0
 19 18  1  0
 23 24  1  0
 39 36  1  0
 39 41  1  0
 41 43  1  0
 43 34  1  0
 39 40  1  0
 36 37  1  0
 25 26  1  0
 37 38  1  0
 52 50  1  0
 53 54  1  0
 55  7  1  0
 21 22  1  0
 16 17  1  0
 50 49  1  0
 49 46  2  0
 45 46  1  0
 45 52  1  0
  7  6  1  0
 45 32  1  0
 55 56  1  0
 32 31  1  0
  6  5  1  0
 31 30  1  0
  9 10  1  0
 30 29  2  0
 52 29  1  0
 56  9  1  0
 29 27  1  0
 13 11  1  0
 27 28  2  0
 32 33  1  0
 55 16  1  0
 46 47  1  0
 11 10  1  0
 47 48  1  0
 50 51  1  0
 26 27  1  0
 11 12  2  0
  2  1  1  0
 34 35  1  0
 36 35  1  0
 20 21  1  0
 18 17  1  0
 41 42  1  0
 43 44  1  0
 34 33  1  0
 56 98  1  1
  9 63  1  1
  8 62  1  0
 55 97  1  1
 16 65  1  6
 14 64  1  0
 18 66  1  6
 23 71  1  1
 24 72  1  0
 25 73  1  6
 53 95  1  1
 54 96  1  0
 21 68  1  0
 21 69  1  0
 20 67  1  6
 22 70  1  0
  6 60  1  0
  6 61  1  0
 34 76  1  6
 39 81  1  1
 40 82  1  0
 44 86  1  0
 43 85  1  1
 36 77  1  6
 37 78  1  0
 37 79  1  0
 42 84  1  0
 41 83  1  6
 38 80  1  0
 52 94  1  1
 50 92  1  1
 49 91  1  0
 45 87  1  1
 32 75  1  6
 30 74  1  0
 47 88  1  0
 47 89  1  0
 48 90  1  0
 51 93  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
M  END


  Mrv1652306192118543D          

 98104  0  0  0  0            999 V2000
   -7.9043    3.7403    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3363    3.3139    1.6768 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772    4.9316    1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101    5.9150    1.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310    4.9737    2.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655    6.2799    2.7410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6767    6.1505    3.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    6.8871    4.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    6.4500    5.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0208    7.5348    5.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    7.6235    3.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    8.4526    3.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    6.5564    3.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    6.6771    1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    5.8865    0.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    4.8322    1.6428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5501    3.6146    1.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    3.0072    0.2899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9368    2.4545    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    1.7903   -1.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5525    1.3090   -1.2324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7735    0.5971   -2.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    0.6200   -1.2702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1866   -0.0520   -2.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    1.1393   -1.0732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2002   -0.0140   -1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.0753   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    0.8344   -2.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -1.4610   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444   -1.6783   -3.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836   -2.9011   -3.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -4.0144   -3.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1055   -5.2140   -3.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -5.6068   -4.4499 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1149   -6.1730   -4.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -6.6108   -6.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9051   -7.1177   -6.8160 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9353   -6.0738   -6.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389   -7.7066   -6.4382 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5555   -8.0975   -7.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -7.1976   -5.8465 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6075   -8.2729   -5.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -6.6585   -4.4354 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6773   -6.1070   -3.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -3.9317   -1.5878 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6215   -4.9258   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -6.3720   -1.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7397   -7.1108   -0.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -4.3148   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -2.8470   -1.5879 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1266   -2.5976   -2.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -2.5741   -1.3451 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4413    1.9035    0.2456 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7498    2.4743    0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    5.0768    3.1332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4247    5.5619    3.8876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4972    4.3903    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7327    4.2389   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4737    2.8255    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595    6.9359    3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    6.6944    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    7.6948    4.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    5.9282    5.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    7.4830    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    4.7062    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    3.7627   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    2.5023   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982    0.6543   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337    2.1661   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302    0.4074   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -0.1334   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.0312   -2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887    1.8048   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -0.8962   -3.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -4.0402   -3.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -4.7344   -5.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -5.7396   -6.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -7.4371   -7.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -7.9532   -6.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -5.7122   -5.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -8.6015   -5.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609   -8.6546   -7.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918   -6.4262   -6.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3579   -7.9394   -5.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863   -7.4817   -3.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524   -5.6278   -3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   -4.0650   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -6.8067   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -6.4978   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129   -7.0463   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -4.8072   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019   -2.2999   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439   -1.6880   -2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -2.3406   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    1.2122    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    3.0664    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071    4.1336    3.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    4.7548    4.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
  5  3  1  0  0  0  0
  9  8  1  0  0  0  0
  3  4  2  0  0  0  0
 15 14  1  0  0  0  0
  3  2  1  0  0  0  0
  8  7  2  0  0  0  0
 14 13  2  0  0  0  0
 56 13  1  0  0  0  0
 53 18  1  0  0  0  0
 53 25  1  0  0  0  0
 23 25  1  0  0  0  0
 23 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 23 24  1  0  0  0  0
 39 36  1  0  0  0  0
 39 41  1  0  0  0  0
 41 43  1  0  0  0  0
 43 34  1  0  0  0  0
 39 40  1  0  0  0  0
 36 37  1  0  0  0  0
 25 26  1  0  0  0  0
 37 38  1  0  0  0  0
 52 50  1  0  0  0  0
 53 54  1  0  0  0  0
 55  7  1  0  0  0  0
 21 22  1  0  0  0  0
 16 17  1  0  0  0  0
 50 49  1  0  0  0  0
 49 46  2  0  0  0  0
 45 46  1  0  0  0  0
 45 52  1  0  0  0  0
  7  6  1  0  0  0  0
 45 32  1  0  0  0  0
 55 56  1  0  0  0  0
 32 31  1  0  0  0  0
  6  5  1  0  0  0  0
 31 30  1  0  0  0  0
  9 10  1  0  0  0  0
 30 29  2  0  0  0  0
 52 29  1  0  0  0  0
 56  9  1  0  0  0  0
 29 27  1  0  0  0  0
 13 11  1  0  0  0  0
 27 28  2  0  0  0  0
 32 33  1  0  0  0  0
 55 16  1  0  0  0  0
 46 47  1  0  0  0  0
 11 10  1  0  0  0  0
 47 48  1  0  0  0  0
 50 51  1  0  0  0  0
 26 27  1  0  0  0  0
 11 12  2  0  0  0  0
  2  1  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 20 21  1  0  0  0  0
 18 17  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 34 33  1  0  0  0  0
 56 98  1  1  0  0  0
  9 63  1  1  0  0  0
  8 62  1  0  0  0  0
 55 97  1  1  0  0  0
 16 65  1  6  0  0  0
 14 64  1  0  0  0  0
 18 66  1  6  0  0  0
 23 71  1  1  0  0  0
 24 72  1  0  0  0  0
 25 73  1  6  0  0  0
 53 95  1  1  0  0  0
 54 96  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 20 67  1  6  0  0  0
 22 70  1  0  0  0  0
  6 60  1  0  0  0  0
  6 61  1  0  0  0  0
 34 76  1  6  0  0  0
 39 81  1  1  0  0  0
 40 82  1  0  0  0  0
 44 86  1  0  0  0  0
 43 85  1  1  0  0  0
 36 77  1  6  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 42 84  1  0  0  0  0
 41 83  1  6  0  0  0
 38 80  1  0  0  0  0
 52 94  1  1  0  0  0
 50 92  1  1  0  0  0
 49 91  1  0  0  0  0
 45 87  1  1  0  0  0
 32 75  1  6  0  0  0
 30 74  1  0  0  0  0
 47 88  1  0  0  0  0
 47 89  1  0  0  0  0
 48 90  1  0  0  0  0
 51 93  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024551

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])[C@]([H])(O[H])[C@]2([H])C(=C([H])O[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]12[H])C(=O)O[C@]1([H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])OC([H])=C3C(=O)O[C@@]4([H])C([H])=C(C([H])([H])OC(=O)SC([H])([H])[H])[C@]2([H])[C@@]34[H])O[C@]([H])(C([H])([H])O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O21S/c1-56-34(46)49-7-11-3-15-21-13(28(44)50-15)9-48-31(19(11)21)55-33-26(43)27(23(40)17(6-37)52-33)53-29(45)12-8-47-30(18-10(4-35)2-14(38)20(12)18)54-32-25(42)24(41)22(39)16(5-36)51-32/h2-3,8-9,14-27,30-33,35-43H,4-7H2,1H3/t14-,15-,16+,17+,18+,19+,20-,21-,22+,23+,24-,25+,26+,27-,30-,31-,32-,33-/m0/s1

> <INCHI_KEY>
SSONCXFOGTVDNE-BTLVZHKQSA-N

> <FORMULA>
C34H42O21S

> <MOLECULAR_WEIGHT>
818.75

> <EXACT_MASS>
818.193929546

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
79.02883213691321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(4S,7S,8S,11S)-6-({[(methylsulfanyl)carbonyl]oxy}methyl)-2-oxo-3,9-dioxatricyclo[5.3.1.0^{4,11}]undeca-1(10),5-dien-8-yl]oxy}oxan-4-yl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-3.8829770939999992

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.44237600595988

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.926229794619656

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847615636256

> <JCHEM_POLAR_SURFACE_AREA>
316.34999999999997

> <JCHEM_REFRACTIVITY>
180.43840000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(4S,7S,8S,11S)-6-({[(methylsulfanyl)carbonyl]oxy}methyl)-2-oxo-3,9-dioxatricyclo[5.3.1.0^{4,11}]undeca-1(10),5-dien-8-yl]oxy}oxan-4-yl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
   -7.9043    3.7403    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3363    3.3139    1.6768 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772    4.9316    1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101    5.9150    1.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310    4.9737    2.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655    6.2799    2.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    6.1505    3.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    6.8871    4.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    6.4500    5.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0208    7.5348    5.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    7.6235    3.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    8.4526    3.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    6.5564    3.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    6.6771    1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    5.8865    0.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    4.8322    1.6428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5501    3.6146    1.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    3.0072    0.2899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9368    2.4545    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    1.7903   -1.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5525    1.3090   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735    0.5971   -2.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    0.6200   -1.2702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1866   -0.0520   -2.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    1.1393   -1.0732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2002   -0.0140   -1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.0753   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    0.8344   -2.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -1.4610   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444   -1.6783   -3.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836   -2.9011   -3.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -4.0144   -3.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1055   -5.2140   -3.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -5.6068   -4.4499 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1149   -6.1730   -4.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -6.6108   -6.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9051   -7.1177   -6.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -6.0738   -6.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389   -7.7066   -6.4382 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5555   -8.0975   -7.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -7.1976   -5.8465 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6075   -8.2729   -5.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -6.6585   -4.4354 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6773   -6.1070   -3.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -3.9317   -1.5878 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6215   -4.9258   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -6.3720   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397   -7.1108   -0.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -4.3148   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -2.8470   -1.5879 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1266   -2.5976   -2.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -2.5741   -1.3451 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4413    1.9035    0.2456 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7498    2.4743    0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    5.0768    3.1332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4247    5.5619    3.8876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4972    4.3903    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7327    4.2389   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4737    2.8255    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595    6.9359    3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    6.6944    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    7.6948    4.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    5.9282    5.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    7.4830    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    4.7062    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    3.7627   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    2.5023   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982    0.6543   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337    2.1661   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302    0.4074   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -0.1334   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.0312   -2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887    1.8048   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -0.8962   -3.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -4.0402   -3.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -4.7344   -5.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -5.7396   -6.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -7.4371   -7.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -7.9532   -6.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -5.7122   -5.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -8.6015   -5.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609   -8.6546   -7.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918   -6.4262   -6.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3579   -7.9394   -5.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863   -7.4817   -3.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524   -5.6278   -3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   -4.0650   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -6.8067   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -6.4978   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129   -7.0463   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -4.8072   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019   -2.2999   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439   -1.6880   -2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -2.3406   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    1.2122    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    3.0664    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071    4.1336    3.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    4.7548    4.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
  5  3  1  0
  9  8  1  0
  3  4  2  0
 15 14  1  0
  3  2  1  0
  8  7  2  0
 14 13  2  0
 56 13  1  0
 53 18  1  0
 53 25  1  0
 23 25  1  0
 23 20  1  0
 20 19  1  0
 19 18  1  0
 23 24  1  0
 39 36  1  0
 39 41  1  0
 41 43  1  0
 43 34  1  0
 39 40  1  0
 36 37  1  0
 25 26  1  0
 37 38  1  0
 52 50  1  0
 53 54  1  0
 55  7  1  0
 21 22  1  0
 16 17  1  0
 50 49  1  0
 49 46  2  0
 45 46  1  0
 45 52  1  0
  7  6  1  0
 45 32  1  0
 55 56  1  0
 32 31  1  0
  6  5  1  0
 31 30  1  0
  9 10  1  0
 30 29  2  0
 52 29  1  0
 56  9  1  0
 29 27  1  0
 13 11  1  0
 27 28  2  0
 32 33  1  0
 55 16  1  0
 46 47  1  0
 11 10  1  0
 47 48  1  0
 50 51  1  0
 26 27  1  0
 11 12  2  0
  2  1  1  0
 34 35  1  0
 36 35  1  0
 20 21  1  0
 18 17  1  0
 41 42  1  0
 43 44  1  0
 34 33  1  0
 56 98  1  1
  9 63  1  1
  8 62  1  0
 55 97  1  1
 16 65  1  6
 14 64  1  0
 18 66  1  6
 23 71  1  1
 24 72  1  0
 25 73  1  6
 53 95  1  1
 54 96  1  0
 21 68  1  0
 21 69  1  0
 20 67  1  6
 22 70  1  0
  6 60  1  0
  6 61  1  0
 34 76  1  6
 39 81  1  1
 40 82  1  0
 44 86  1  0
 43 85  1  1
 36 77  1  6
 37 78  1  0
 37 79  1  0
 42 84  1  0
 41 83  1  6
 38 80  1  0
 52 94  1  1
 50 92  1  1
 49 91  1  0
 45 87  1  1
 32 75  1  6
 30 74  1  0
 47 88  1  0
 47 89  1  0
 48 90  1  0
 51 93  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.904   3.740   0.891  0.00  0.00           C+0
HETATM    2  S   UNK     0      -6.336   3.314   1.677  0.00  0.00           S+0
HETATM    3  C   UNK     0      -5.677   4.932   1.891  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.210   5.915   1.395  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.531   4.974   2.623  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.966   6.280   2.741  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.677   6.151   3.484  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.263   6.887   4.532  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.908   6.450   5.015  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.021   7.535   5.116  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.782   7.624   3.983  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.638   8.453   3.750  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.319   6.556   3.089  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.226   6.677   1.767  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.575   5.886   0.986  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.307   4.832   1.643  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.550   3.615   1.583  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.633   3.007   0.290  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.937   2.454   0.117  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.097   1.790  -1.141  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.553   1.309  -1.232  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.773   0.597  -2.446  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.104   0.620  -1.270  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.187  -0.052  -2.537  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.329   1.139  -1.073  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.200  -0.014  -1.051  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.125  -0.075  -2.040  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.450   0.834  -2.787  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.639  -1.461  -2.149  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.644  -1.678  -3.007  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.184  -2.901  -3.302  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.324  -4.014  -3.009  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.106  -5.214  -3.092  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.316  -5.607  -4.450  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.115  -6.173  -4.974  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.270  -6.611  -6.339  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.905  -7.118  -6.816  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.935  -6.074  -6.698  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.339  -7.707  -6.438  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.556  -8.098  -7.794  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.655  -7.198  -5.846  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.607  -8.273  -5.830  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.440  -6.659  -4.435  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.677  -6.107  -3.959  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.738  -3.932  -1.588  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.621  -4.926  -1.338  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.929  -6.372  -1.131  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.740  -7.111  -0.894  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.427  -4.315  -1.352  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.536  -2.847  -1.588  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.127  -2.598  -2.920  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.036  -2.574  -1.345  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.441   1.904   0.246  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.750   2.474   0.380  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.658   5.077   3.133  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.425   5.562   3.888  0.00  0.00           C+0
HETATM   57  H   UNK     0      -8.497   4.390   1.540  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.733   4.239  -0.067  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.474   2.825   0.705  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.660   6.936   3.279  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.768   6.694   1.745  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.817   7.695   4.992  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.979   5.928   5.975  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.670   7.483   1.194  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.243   4.706   1.087  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.431   3.763  -0.481  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.928   2.502  -1.961  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.798   0.654  -0.389  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.234   2.166  -1.192  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.730   0.407  -2.489  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.317  -0.133  -0.501  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.135  -0.031  -2.805  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.589   1.805  -1.906  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.152  -0.896  -3.562  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.516  -4.040  -3.755  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.623  -4.734  -5.042  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.541  -5.740  -6.951  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.934  -7.437  -7.862  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.558  -7.953  -6.199  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.038  -5.712  -5.797  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.019  -8.601  -5.889  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.361  -8.655  -7.777  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.092  -6.426  -6.493  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.358  -7.939  -5.296  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.186  -7.482  -3.756  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.452  -5.628  -3.136  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.535  -4.065  -0.845  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.425  -6.807  -2.002  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.581  -6.498  -0.262  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.213  -7.046  -1.709  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.526  -4.807  -1.216  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.102  -2.300  -0.887  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.244  -1.688  -2.934  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.167  -2.341  -0.277  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.316   1.212   1.088  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.713   3.066   1.155  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.007   4.134   3.576  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.235   4.755   4.223  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    7    5   60   61                                             
CONECT    7    8   55    6                                                  
CONECT    8    9    7   62                                                  
CONECT    9    8   10   56   63                                             
CONECT   10    9   11                                                       
CONECT   11   13   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14   56   11                                                  
CONECT   14   15   13   64                                                  
CONECT   15   16   14                                                       
CONECT   16   15   17   55   65                                             
CONECT   17   16   18                                                       
CONECT   18   53   19   17   66                                             
CONECT   19   20   18                                                       
CONECT   20   23   19   21   67                                             
CONECT   21   22   20   68   69                                             
CONECT   22   21   70                                                       
CONECT   23   25   20   24   71                                             
CONECT   24   23   72                                                       
CONECT   25   53   23   26   73                                             
CONECT   26   25   27                                                       
CONECT   27   29   28   26                                                  
CONECT   28   27                                                            
CONECT   29   30   52   27                                                  
CONECT   30   31   29   74                                                  
CONECT   31   32   30                                                       
CONECT   32   45   31   33   75                                             
CONECT   33   32   34                                                       
CONECT   34   43   35   33   76                                             
CONECT   35   34   36                                                       
CONECT   36   39   37   35   77                                             
CONECT   37   36   38   78   79                                             
CONECT   38   37   80                                                       
CONECT   39   36   41   40   81                                             
CONECT   40   39   82                                                       
CONECT   41   39   43   42   83                                             
CONECT   42   41   84                                                       
CONECT   43   41   34   44   85                                             
CONECT   44   43   86                                                       
CONECT   45   46   52   32   87                                             
CONECT   46   49   45   47                                                  
CONECT   47   46   48   88   89                                             
CONECT   48   47   90                                                       
CONECT   49   50   46   91                                                  
CONECT   50   52   49   51   92                                             
CONECT   51   50   93                                                       
CONECT   52   50   45   29   94                                             
CONECT   53   18   25   54   95                                             
CONECT   54   53   96                                                       
CONECT   55    7   56   16   97                                             
CONECT   56   13   55    9   98                                             
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64   14                                                            
CONECT   65   16                                                            
CONECT   66   18                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   34                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
CONECT   88   47                                                            
CONECT   89   47                                                            
CONECT   90   48                                                            
CONECT   91   49                                                            
CONECT   92   50                                                            
CONECT   93   51                                                            
CONECT   94   52                                                            
CONECT   95   53                                                            
CONECT   96   54                                                            
CONECT   97   55                                                            
CONECT   98   56                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  208    0
END

RDKit          3D

98104  0  0  0  0  0  0  0  0999 V2000
   -7.9043    3.7403    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3363    3.3139    1.6768 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772    4.9316    1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101    5.9150    1.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310    4.9737    2.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655    6.2799    2.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    6.1505    3.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    6.8871    4.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    6.4500    5.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0208    7.5348    5.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    7.6235    3.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    8.4526    3.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    6.5564    3.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    6.6771    1.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    5.8865    0.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    4.8322    1.6428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5501    3.6146    1.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    3.0072    0.2899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9368    2.4545    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    1.7903   -1.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5525    1.3090   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735    0.5971   -2.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    0.6200   -1.2702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1866   -0.0520   -2.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    1.1393   -1.0732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2002   -0.0140   -1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.0753   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497    0.8344   -2.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -1.4610   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444   -1.6783   -3.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836   -2.9011   -3.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -4.0144   -3.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1055   -5.2140   -3.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -5.6068   -4.4499 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1149   -6.1730   -4.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -6.6108   -6.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9051   -7.1177   -6.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -6.0738   -6.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389   -7.7066   -6.4382 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5555   -8.0975   -7.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -7.1976   -5.8465 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6075   -8.2729   -5.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -6.6585   -4.4354 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6773   -6.1070   -3.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -3.9317   -1.5878 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6215   -4.9258   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -6.3720   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397   -7.1108   -0.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -4.3148   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -2.8470   -1.5879 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1266   -2.5976   -2.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -2.5741   -1.3451 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4413    1.9035    0.2456 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7498    2.4743    0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    5.0768    3.1332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4247    5.5619    3.8876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4972    4.3903    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7327    4.2389   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4737    2.8255    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595    6.9359    3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    6.6944    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    7.6948    4.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    5.9282    5.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704    7.4830    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    4.7062    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    3.7627   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    2.5023   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982    0.6543   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337    2.1661   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302    0.4074   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -0.1334   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.0312   -2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887    1.8048   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -0.8962   -3.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -4.0402   -3.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -4.7344   -5.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -5.7396   -6.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -7.4371   -7.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -7.9532   -6.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -5.7122   -5.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -8.6015   -5.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609   -8.6546   -7.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918   -6.4262   -6.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3579   -7.9394   -5.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863   -7.4817   -3.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524   -5.6278   -3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   -4.0650   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -6.8067   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -6.4978   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129   -7.0463   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -4.8072   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019   -2.2999   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439   -1.6880   -2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -2.3406   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    1.2122    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    3.0664    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071    4.1336    3.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    4.7548    4.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
  5  3  1  0
  9  8  1  0
  3  4  2  0
 15 14  1  0
  3  2  1  0
  8  7  2  0
 14 13  2  0
 56 13  1  0
 53 18  1  0
 53 25  1  0
 23 25  1  0
 23 20  1  0
 20 19  1  0
 19 18  1  0
 23 24  1  0
 39 36  1  0
 39 41  1  0
 41 43  1  0
 43 34  1  0
 39 40  1  0
 36 37  1  0
 25 26  1  0
 37 38  1  0
 52 50  1  0
 53 54  1  0
 55  7  1  0
 21 22  1  0
 16 17  1  0
 50 49  1  0
 49 46  2  0
 45 46  1  0
 45 52  1  0
  7  6  1  0
 45 32  1  0
 55 56  1  0
 32 31  1  0
  6  5  1  0
 31 30  1  0
  9 10  1  0
 30 29  2  0
 52 29  1  0
 56  9  1  0
 29 27  1  0
 13 11  1  0
 27 28  2  0
 32 33  1  0
 55 16  1  0
 46 47  1  0
 11 10  1  0
 47 48  1  0
 50 51  1  0
 26 27  1  0
 11 12  2  0
  2  1  1  0
 34 35  1  0
 36 35  1  0
 20 21  1  0
 18 17  1  0
 41 42  1  0
 43 44  1  0
 34 33  1  0
 56 98  1  1
  9 63  1  1
  8 62  1  0
 55 97  1  1
 16 65  1  6
 14 64  1  0
 18 66  1  6
 23 71  1  1
 24 72  1  0
 25 73  1  6
 53 95  1  1
 54 96  1  0
 21 68  1  0
 21 69  1  0
 20 67  1  6
 22 70  1  0
  6 60  1  0
  6 61  1  0
 34 76  1  6
 39 81  1  1
 40 82  1  0
 44 86  1  0
 43 85  1  1
 36 77  1  6
 37 78  1  0
 37 79  1  0
 42 84  1  0
 41 83  1  6
 38 80  1  0
 52 94  1  1
 50 92  1  1
 49 91  1  0
 45 87  1  1
 32 75  1  6
 30 74  1  0
 47 88  1  0
 47 89  1  0
 48 90  1  0
 51 93  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2R,3R,4S,5R,6S)-3,5-Dihydroxy-2-(hydroxymethyl)-6-{[(4S,7S,8S,11S)-6-({[(methylsulfanyl)carbonyl]oxy}methyl)-2-oxo-3,9-dioxatricyclo[5.3.1.0,]undeca-1(10),5-dien-8-yl]oxy}oxan-4-yl (1S,4as,5S,7as)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylic acid	Generator
(2R,3R,4S,5R,6S)-3,5-Dihydroxy-2-(hydroxymethyl)-6-{[(4S,7S,8S,11S)-6-({[(methylsulphanyl)carbonyl]oxy}methyl)-2-oxo-3,9-dioxatricyclo[5.3.1.0,]undeca-1(10),5-dien-8-yl]oxy}oxan-4-yl (1S,4as,5S,7as)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylate	Generator
(2R,3R,4S,5R,6S)-3,5-Dihydroxy-2-(hydroxymethyl)-6-{[(4S,7S,8S,11S)-6-({[(methylsulphanyl)carbonyl]oxy}methyl)-2-oxo-3,9-dioxatricyclo[5.3.1.0,]undeca-1(10),5-dien-8-yl]oxy}oxan-4-yl (1S,4as,5S,7as)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylic acid	Generator

Chemical Formula

C₃₄H₄₂O₂₁S

Average Mass

818.7500 Da

Monoisotopic Mass

818.19393 Da

IUPAC Name

(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(4S,7S,8S,11S)-6-({[(methylsulfanyl)carbonyl]oxy}methyl)-2-oxo-3,9-dioxatricyclo[5.3.1.0^{4,11}]undeca-1(10),5-dien-8-yl]oxy}oxan-4-yl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])[C@]([H])(O[H])[C@]2([H])C(=C([H])O[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]12[H])C(=O)O[C@]1([H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])OC([H])=C3C(=O)O[C@@]4([H])C([H])=C(C([H])([H])OC(=O)SC([H])([H])[H])[C@]2([H])[C@@]34[H])O[C@]([H])(C([H])([H])O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C34H42O21S/c1-56-34(46)49-7-11-3-15-21-13(28(44)50-15)9-48-31(19(11)21)55-33-26(43)27(23(40)17(6-37)52-33)53-29(45)12-8-47-30(18-10(4-35)2-14(38)20(12)18)54-32-25(42)24(41)22(39)16(5-36)51-32/h2-3,8-9,14-27,30-33,35-43H,4-7H2,1H3/t14-,15-,16+,17+,18+,19+,20-,21-,22+,23+,24-,25+,26+,27-,30-,31-,32-,33-/m0/s1

InChI Key

SSONCXFOGTVDNE-BTLVZHKQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Saprosma scortechinii	JEOL database	Ling, S.-K., et al, J. Nat. Prod. 65, 656 (2002)

Chemical Taxonomy

Classification

Not classified

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	-0.78	ALOGPS
logP	-3.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	316.35 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	180.44 m³·mol⁻¹	ChemAxon
Polarizability	79.03 Å³	ChemAxon
Number of Rings	7	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

10282183

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21672042

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ling, S.-K., et al. (2002). Ling, S.-K., et al, J. Nat. Prod. 65, 656 (2002). J. Nat. Prod..

Showing NP-Card for Saprosmoside C (NP0024551)

MOL for NP0024551 (Saprosmoside C)

3D MOL for NP0024551 (Saprosmoside C)

3D SDF for NP0024551 (Saprosmoside C)

3D-SDF for NP0024551 (Saprosmoside C)

PDB for NP0024551 (Saprosmoside C)

3D PDB for NP0024551 (Saprosmoside C)

SMILES for NP0024551 (Saprosmoside C)

INCHI for NP0024551 (Saprosmoside C)

Structure for NP0024551 (Saprosmoside C)

3D Structure for NP0024551 (Saprosmoside C)