Np mrd loader

Showing NP-Card for 16alpha-[(6-O-sulfo-beta-D-glucopyranosyl)oxy]pregn-5-en-20-ol-3beta-yl O+ (NP0028402)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2021-06-19 20:18:02 UTC
Updated at2021-06-29 23:55:10 UTC
NP-MRD IDNP0028402
Secondary Accession NumbersNone
Natural Product Identification
Common Name16alpha-[(6-O-sulfo-beta-D-glucopyranosyl)oxy]pregn-5-en-20-ol-3beta-yl O+
Provided ByJEOL DatabaseJEOL Logo
Description 16alpha-[(6-O-sulfo-beta-D-glucopyranosyl)oxy]pregn-5-en-20-ol-3beta-yl O+ is found in Periploca graeca. 16alpha-[(6-O-sulfo-beta-D-glucopyranosyl)oxy]pregn-5-en-20-ol-3beta-yl O+ was first documented in 2005 (Siciliano, T., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0028402 (16alpha-[(6-O-sulfo-beta-D-glucopyranosyl)oxy]pregn-5-en-20-ol-3beta-yl O+)


  Mrv1652306192122183D          

133139  0  0  0  0            999 V2000
    2.7927   -2.0265   -7.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -0.6719   -7.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -0.2570   -6.5113 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8057    1.0721   -7.0337 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9070    1.0504   -8.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    2.2952   -6.5232 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6639    2.4851   -7.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    2.2966   -5.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    1.1470   -4.4070 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7961    1.2049   -3.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    1.7914   -2.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9591    3.2987   -2.3225 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7805    3.4931   -3.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    4.8424   -3.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    4.0685   -2.3588 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5718    3.3694   -1.5054 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5997    4.3368   -1.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    3.7191   -0.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5271    3.7678    1.0101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7356    3.1872    1.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0707    3.8063    1.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1810    5.2629    1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    3.8270   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    3.2137   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0413    2.3635   -0.6156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7425    1.8317    0.8025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9773    1.0434    1.3388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0770   -0.3345    0.6529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5062   -1.3612    1.6424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4309   -2.1029    1.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -3.1766    0.2317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9890   -3.3937   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -4.0553   -0.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7288   -3.1322    0.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3734   -2.0871   -0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -0.9554   -0.2399 S   0  0  2  0  0  6  0  0  0  0  0  0
    1.9561   -1.5578   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -0.2879    0.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    0.0798   -1.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539   -5.3823    0.1693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5440   -6.3427   -0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -5.1976    1.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0897   -4.5228    2.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410   -4.4734    1.0361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9423   -5.3805    0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -0.5481    2.8682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9942   -1.4470    4.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4496   -0.7880    5.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -2.5953    3.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    0.7048    2.8571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3651    0.3613    3.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612    1.9200    3.6704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1770    2.5500    3.1579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3346    3.0196    1.7035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8045    4.4593   -1.0033 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2133    2.7821   -0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    1.6305   -0.7269 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0058    1.4260    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -0.1180   -5.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0820   -1.3044   -4.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -1.7568   -3.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -2.9309   -2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895   -1.2820   -3.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -2.2776   -8.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -2.1615   -6.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -2.6979   -7.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254   -1.0103   -6.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309    1.1606   -6.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    0.5315   -8.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    3.1917   -6.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511    2.5559   -8.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909    3.4037   -6.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    1.6694   -6.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    1.1007   -4.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304    1.2113   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    3.6571   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926    4.8725   -4.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935    5.2215   -2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343    5.4768   -3.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    4.2075   -3.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    5.0857   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    2.6016   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    2.6722   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    4.7990    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    3.2057    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    2.1083    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    3.3147    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    5.8879    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191    5.2946    2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    5.7484    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    3.2539   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710    2.9452   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    1.5236   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873    1.1436    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8769    1.6317    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1337   -0.5667    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5746   -0.3753   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3035   -2.0493    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125   -2.8811   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -4.2949   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -3.6957    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204   -2.6896    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -0.3789   -2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -5.7908    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981   -6.1256   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -6.1893    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -4.1930    3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014   -4.2476    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8003   -4.9485    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -0.2530    2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954   -1.8371    4.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -0.1009    5.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -0.2471    5.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -1.5433    6.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -2.2500    3.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3635    0.1513    4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7986   -0.5071    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496    1.2017    3.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    1.6684    4.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417    2.6940    3.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    1.8289    3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    3.3991    3.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    3.7207    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    4.4126   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    5.5277   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    0.7687   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    0.5362    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6657    2.2932    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    1.3092    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   -0.0405   -5.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -3.6498   -3.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528   -2.5896   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -3.4321   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 40  1  0  0  0  0
 40 33  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
  3  2  1  0  0  0  0
 59 60  1  0  0  0  0
 16 15  1  0  0  0  0
 15 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 57  1  0  0  0  0
 57 56  1  0  0  0  0
 56 16  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
  2  1  1  0  0  0  0
  9 59  1  0  0  0  0
 60 61  1  0  0  0  0
 59  3  1  0  0  0  0
 61 62  1  0  0  0  0
  3  4  1  0  0  0  0
 26 27  1  0  0  0  0
 50 52  1  0  0  0  0
 50 27  1  0  0  0  0
 52 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 20  1  0  0  0  0
 23 24  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 46  1  0  0  0  0
 46 50  1  0  0  0  0
 23 55  1  0  0  0  0
 50 51  1  1  0  0  0
 24 25  1  0  0  0  0
 20 19  1  0  0  0  0
 46 47  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  1  1  0  0  0
 54 26  1  0  0  0  0
 55 18  1  0  0  0  0
 19 18  1  0  0  0  0
 21 23  1  0  0  0  0
 18 17  1  0  0  0  0
 47 48  1  0  0  0  0
 54 53  1  0  0  0  0
 61 63  2  0  0  0  0
 47 49  1  0  0  0  0
 29 30  1  0  0  0  0
  4  6  1  0  0  0  0
 34 35  1  0  0  0  0
  6  8  1  0  0  0  0
 13 14  1  0  0  0  0
  8  9  1  0  0  0  0
 36 35  1  6  0  0  0
  4  5  1  0  0  0  0
 36 37  2  0  0  0  0
 31 44  1  0  0  0  0
 36 38  2  0  0  0  0
 44 42  1  0  0  0  0
 36 39  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 16 17  1  0  0  0  0
 57 58  1  0  0  0  0
 33 34  1  0  0  0  0
 31 30  1  0  0  0  0
  5 69  1  0  0  0  0
  9 74  1  1  0  0  0
  4 68  1  1  0  0  0
  3 67  1  1  0  0  0
 59130  1  6  0  0  0
  7 71  1  0  0  0  0
  7 72  1  0  0  0  0
  7 73  1  0  0  0  0
  6 70  1  1  0  0  0
  1 64  1  0  0  0  0
  1 65  1  0  0  0  0
  1 66  1  0  0  0  0
 62131  1  0  0  0  0
 62132  1  0  0  0  0
 62133  1  0  0  0  0
 16 82  1  6  0  0  0
 11 75  1  1  0  0  0
 12 76  1  1  0  0  0
 15 80  1  0  0  0  0
 15 81  1  0  0  0  0
 58127  1  0  0  0  0
 58128  1  0  0  0  0
 58129  1  0  0  0  0
 57126  1  6  0  0  0
 31 99  1  6  0  0  0
 40104  1  1  0  0  0
 41105  1  0  0  0  0
 42106  1  1  0  0  0
 43107  1  0  0  0  0
 44108  1  1  0  0  0
 45109  1  0  0  0  0
 34101  1  0  0  0  0
 34102  1  0  0  0  0
 33100  1  6  0  0  0
 24 91  1  0  0  0  0
 25 92  1  0  0  0  0
 25 93  1  0  0  0  0
 54123  1  1  0  0  0
 26 94  1  6  0  0  0
 52119  1  0  0  0  0
 52120  1  0  0  0  0
 53121  1  0  0  0  0
 53122  1  0  0  0  0
 20 86  1  0  0  0  0
 20 87  1  0  0  0  0
 55124  1  0  0  0  0
 55125  1  0  0  0  0
 19 84  1  0  0  0  0
 19 85  1  0  0  0  0
 22 88  1  0  0  0  0
 22 89  1  0  0  0  0
 22 90  1  0  0  0  0
 18 83  1  1  0  0  0
 27 95  1  1  0  0  0
 28 96  1  0  0  0  0
 28 97  1  0  0  0  0
 29 98  1  1  0  0  0
 46110  1  6  0  0  0
 51116  1  0  0  0  0
 51117  1  0  0  0  0
 51118  1  0  0  0  0
 47111  1  1  0  0  0
 48112  1  0  0  0  0
 48113  1  0  0  0  0
 48114  1  0  0  0  0
 49115  1  0  0  0  0
 14 77  1  0  0  0  0
 14 78  1  0  0  0  0
 14 79  1  0  0  0  0
 39103  1  0  0  0  0
M  END
Download

3D MOL for NP0028402 (16alpha-[(6-O-sulfo-beta-D-glucopyranosyl)oxy]pregn-5-en-20-ol-3beta-yl O+)

     RDKit          3D

133139  0  0  0  0  0  0  0  0999 V2000
    2.7927   -2.0265   -7.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -0.6719   -7.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -0.2570   -6.5113 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8057    1.0721   -7.0337 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9070    1.0504   -8.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    2.2952   -6.5232 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6639    2.4851   -7.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    2.2966   -5.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    1.1470   -4.4070 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7961    1.2049   -3.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    1.7914   -2.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9591    3.2987   -2.3225 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7805    3.4931   -3.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    4.8424   -3.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    4.0685   -2.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    3.3694   -1.5054 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5997    4.3368   -1.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    3.7191   -0.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5271    3.7678    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    3.1872    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707    3.8063    1.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1810    5.2629    1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    3.8270   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    3.2137   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0413    2.3635   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425    1.8317    0.8025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9773    1.0434    1.3388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0770   -0.3345    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -1.3612    1.6424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4309   -2.1029    1.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -3.1766    0.2317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9890   -3.3937   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -4.0553   -0.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7288   -3.1322    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -2.0871   -0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -0.9554   -0.2399 S   0  0  2  0  0  6  0  0  0  0  0  0
    1.9561   -1.5578   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -0.2879    0.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    0.0798   -1.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539   -5.3823    0.1693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5440   -6.3427   -0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -5.1976    1.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0897   -4.5228    2.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410   -4.4734    1.0361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9423   -5.3805    0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -0.5481    2.8682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9942   -1.4470    4.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4496   -0.7880    5.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -2.5953    3.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    0.7048    2.8571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3651    0.3613    3.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612    1.9200    3.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    2.5500    3.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    3.0196    1.7035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8045    4.4593   -1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    2.7821   -0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    1.6305   -0.7269 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0058    1.4260    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -0.1180   -5.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0820   -1.3044   -4.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -1.7568   -3.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -2.9309   -2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895   -1.2820   -3.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -2.2776   -8.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -2.1615   -6.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -2.6979   -7.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254   -1.0103   -6.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309    1.1606   -6.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    0.5315   -8.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    3.1917   -6.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511    2.5559   -8.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909    3.4037   -6.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    1.6694   -6.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    1.1007   -4.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304    1.2113   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    3.6571   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926    4.8725   -4.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935    5.2215   -2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343    5.4768   -3.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    4.2075   -3.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    5.0857   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    2.6016   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    2.6722   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    4.7990    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    3.2057    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    2.1083    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    3.3147    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    5.8879    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191    5.2946    2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    5.7484    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    3.2539   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710    2.9452   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    1.5236   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873    1.1436    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8769    1.6317    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1337   -0.5667    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5746   -0.3753   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3035   -2.0493    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125   -2.8811   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -4.2949   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -3.6957    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204   -2.6896    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -0.3789   -2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -5.7908    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981   -6.1256   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -6.1893    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -4.1930    3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014   -4.2476    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8003   -4.9485    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -0.2530    2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954   -1.8371    4.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -0.1009    5.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -0.2471    5.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -1.5433    6.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -2.2500    3.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3635    0.1513    4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7986   -0.5071    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496    1.2017    3.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    1.6684    4.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417    2.6940    3.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    1.8289    3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    3.3991    3.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    3.7207    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    4.4126   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    5.5277   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    0.7687   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    0.5362    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6657    2.2932    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    1.3092    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   -0.0405   -5.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -3.6498   -3.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528   -2.5896   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -3.4321   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 40  1  0
 40 33  1  0
 33 32  1  0
 32 31  1  0
 40 41  1  0
 42 43  1  0
 44 45  1  0
  3  2  1  0
 59 60  1  0
 16 15  1  0
 15 12  1  0
 12 11  1  0
 11 57  1  0
 57 56  1  0
 56 16  1  0
 11 10  1  0
 12 13  1  0
  2  1  1  0
  9 59  1  0
 60 61  1  0
 59  3  1  0
 61 62  1  0
  3  4  1  0
 26 27  1  0
 50 52  1  0
 50 27  1  0
 52 53  1  0
 21 54  1  0
 21 20  1  0
 23 24  2  0
 27 28  1  0
 28 29  1  0
 29 46  1  0
 46 50  1  0
 23 55  1  0
 50 51  1  1
 24 25  1  0
 20 19  1  0
 46 47  1  0
 25 26  1  0
 21 22  1  1
 54 26  1  0
 55 18  1  0
 19 18  1  0
 21 23  1  0
 18 17  1  0
 47 48  1  0
 54 53  1  0
 61 63  2  0
 47 49  1  0
 29 30  1  0
  4  6  1  0
 34 35  1  0
  6  8  1  0
 13 14  1  0
  8  9  1  0
 36 35  1  6
  4  5  1  0
 36 37  2  0
 31 44  1  0
 36 38  2  0
 44 42  1  0
 36 39  1  0
  6  7  1  0
  9 10  1  0
 16 17  1  0
 57 58  1  0
 33 34  1  0
 31 30  1  0
  5 69  1  0
  9 74  1  1
  4 68  1  1
  3 67  1  1
 59130  1  6
  7 71  1  0
  7 72  1  0
  7 73  1  0
  6 70  1  1
  1 64  1  0
  1 65  1  0
  1 66  1  0
 62131  1  0
 62132  1  0
 62133  1  0
 16 82  1  6
 11 75  1  1
 12 76  1  1
 15 80  1  0
 15 81  1  0
 58127  1  0
 58128  1  0
 58129  1  0
 57126  1  6
 31 99  1  6
 40104  1  1
 41105  1  0
 42106  1  1
 43107  1  0
 44108  1  1
 45109  1  0
 34101  1  0
 34102  1  0
 33100  1  6
 24 91  1  0
 25 92  1  0
 25 93  1  0
 54123  1  1
 26 94  1  6
 52119  1  0
 52120  1  0
 53121  1  0
 53122  1  0
 20 86  1  0
 20 87  1  0
 55124  1  0
 55125  1  0
 19 84  1  0
 19 85  1  0
 22 88  1  0
 22 89  1  0
 22 90  1  0
 18 83  1  1
 27 95  1  1
 28 96  1  0
 28 97  1  0
 29 98  1  1
 46110  1  6
 51116  1  0
 51117  1  0
 51118  1  0
 47111  1  1
 48112  1  0
 48113  1  0
 48114  1  0
 49115  1  0
 14 77  1  0
 14 78  1  0
 14 79  1  0
 39103  1  0
M  END
Download

3D SDF for NP0028402 (16alpha-[(6-O-sulfo-beta-D-glucopyranosyl)oxy]pregn-5-en-20-ol-3beta-yl O+)


  Mrv1652306192122183D          

133139  0  0  0  0            999 V2000
    2.7927   -2.0265   -7.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -0.6719   -7.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -0.2570   -6.5113 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8057    1.0721   -7.0337 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9070    1.0504   -8.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    2.2952   -6.5232 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6639    2.4851   -7.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    2.2966   -5.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    1.1470   -4.4070 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7961    1.2049   -3.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    1.7914   -2.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9591    3.2987   -2.3225 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7805    3.4931   -3.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    4.8424   -3.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    4.0685   -2.3588 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5718    3.3694   -1.5054 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5997    4.3368   -1.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    3.7191   -0.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5271    3.7678    1.0101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7356    3.1872    1.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0707    3.8063    1.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1810    5.2629    1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    3.8270   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    3.2137   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0413    2.3635   -0.6156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7425    1.8317    0.8025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9773    1.0434    1.3388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0770   -0.3345    0.6529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5062   -1.3612    1.6424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4309   -2.1029    1.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -3.1766    0.2317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9890   -3.3937   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -4.0553   -0.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7288   -3.1322    0.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3734   -2.0871   -0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -0.9554   -0.2399 S   0  0  2  0  0  6  0  0  0  0  0  0
    1.9561   -1.5578   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -0.2879    0.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    0.0798   -1.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539   -5.3823    0.1693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5440   -6.3427   -0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -5.1976    1.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0897   -4.5228    2.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410   -4.4734    1.0361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9423   -5.3805    0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -0.5481    2.8682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9942   -1.4470    4.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4496   -0.7880    5.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -2.5953    3.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    0.7048    2.8571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3651    0.3613    3.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612    1.9200    3.6704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1770    2.5500    3.1579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3346    3.0196    1.7035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8045    4.4593   -1.0033 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2133    2.7821   -0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    1.6305   -0.7269 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0058    1.4260    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -0.1180   -5.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0820   -1.3044   -4.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -1.7568   -3.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -2.9309   -2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895   -1.2820   -3.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -2.2776   -8.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -2.1615   -6.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -2.6979   -7.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254   -1.0103   -6.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309    1.1606   -6.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    0.5315   -8.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    3.1917   -6.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511    2.5559   -8.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909    3.4037   -6.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    1.6694   -6.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    1.1007   -4.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304    1.2113   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    3.6571   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926    4.8725   -4.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935    5.2215   -2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343    5.4768   -3.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    4.2075   -3.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    5.0857   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    2.6016   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    2.6722   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    4.7990    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    3.2057    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    2.1083    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    3.3147    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    5.8879    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191    5.2946    2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    5.7484    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    3.2539   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710    2.9452   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    1.5236   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873    1.1436    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8769    1.6317    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1337   -0.5667    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5746   -0.3753   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3035   -2.0493    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125   -2.8811   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -4.2949   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -3.6957    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204   -2.6896    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -0.3789   -2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -5.7908    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981   -6.1256   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -6.1893    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -4.1930    3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014   -4.2476    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8003   -4.9485    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -0.2530    2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954   -1.8371    4.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -0.1009    5.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -0.2471    5.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -1.5433    6.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -2.2500    3.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3635    0.1513    4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7986   -0.5071    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496    1.2017    3.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    1.6684    4.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417    2.6940    3.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    1.8289    3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    3.3991    3.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    3.7207    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    4.4126   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    5.5277   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    0.7687   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    0.5362    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6657    2.2932    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    1.3092    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   -0.0405   -5.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -3.6498   -3.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528   -2.5896   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -3.4321   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 40  1  0  0  0  0
 40 33  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
  3  2  1  0  0  0  0
 59 60  1  0  0  0  0
 16 15  1  0  0  0  0
 15 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 57  1  0  0  0  0
 57 56  1  0  0  0  0
 56 16  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
  2  1  1  0  0  0  0
  9 59  1  0  0  0  0
 60 61  1  0  0  0  0
 59  3  1  0  0  0  0
 61 62  1  0  0  0  0
  3  4  1  0  0  0  0
 26 27  1  0  0  0  0
 50 52  1  0  0  0  0
 50 27  1  0  0  0  0
 52 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 20  1  0  0  0  0
 23 24  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 46  1  0  0  0  0
 46 50  1  0  0  0  0
 23 55  1  0  0  0  0
 50 51  1  1  0  0  0
 24 25  1  0  0  0  0
 20 19  1  0  0  0  0
 46 47  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  1  1  0  0  0
 54 26  1  0  0  0  0
 55 18  1  0  0  0  0
 19 18  1  0  0  0  0
 21 23  1  0  0  0  0
 18 17  1  0  0  0  0
 47 48  1  0  0  0  0
 54 53  1  0  0  0  0
 61 63  2  0  0  0  0
 47 49  1  0  0  0  0
 29 30  1  0  0  0  0
  4  6  1  0  0  0  0
 34 35  1  0  0  0  0
  6  8  1  0  0  0  0
 13 14  1  0  0  0  0
  8  9  1  0  0  0  0
 36 35  1  6  0  0  0
  4  5  1  0  0  0  0
 36 37  2  0  0  0  0
 31 44  1  0  0  0  0
 36 38  2  0  0  0  0
 44 42  1  0  0  0  0
 36 39  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 16 17  1  0  0  0  0
 57 58  1  0  0  0  0
 33 34  1  0  0  0  0
 31 30  1  0  0  0  0
  5 69  1  0  0  0  0
  9 74  1  1  0  0  0
  4 68  1  1  0  0  0
  3 67  1  1  0  0  0
 59130  1  6  0  0  0
  7 71  1  0  0  0  0
  7 72  1  0  0  0  0
  7 73  1  0  0  0  0
  6 70  1  1  0  0  0
  1 64  1  0  0  0  0
  1 65  1  0  0  0  0
  1 66  1  0  0  0  0
 62131  1  0  0  0  0
 62132  1  0  0  0  0
 62133  1  0  0  0  0
 16 82  1  6  0  0  0
 11 75  1  1  0  0  0
 12 76  1  1  0  0  0
 15 80  1  0  0  0  0
 15 81  1  0  0  0  0
 58127  1  0  0  0  0
 58128  1  0  0  0  0
 58129  1  0  0  0  0
 57126  1  6  0  0  0
 31 99  1  6  0  0  0
 40104  1  1  0  0  0
 41105  1  0  0  0  0
 42106  1  1  0  0  0
 43107  1  0  0  0  0
 44108  1  1  0  0  0
 45109  1  0  0  0  0
 34101  1  0  0  0  0
 34102  1  0  0  0  0
 33100  1  6  0  0  0
 24 91  1  0  0  0  0
 25 92  1  0  0  0  0
 25 93  1  0  0  0  0
 54123  1  1  0  0  0
 26 94  1  6  0  0  0
 52119  1  0  0  0  0
 52120  1  0  0  0  0
 53121  1  0  0  0  0
 53122  1  0  0  0  0
 20 86  1  0  0  0  0
 20 87  1  0  0  0  0
 55124  1  0  0  0  0
 55125  1  0  0  0  0
 19 84  1  0  0  0  0
 19 85  1  0  0  0  0
 22 88  1  0  0  0  0
 22 89  1  0  0  0  0
 22 90  1  0  0  0  0
 18 83  1  1  0  0  0
 27 95  1  1  0  0  0
 28 96  1  0  0  0  0
 28 97  1  0  0  0  0
 29 98  1  1  0  0  0
 46110  1  6  0  0  0
 51116  1  0  0  0  0
 51117  1  0  0  0  0
 51118  1  0  0  0  0
 47111  1  1  0  0  0
 48112  1  0  0  0  0
 48113  1  0  0  0  0
 48114  1  0  0  0  0
 49115  1  0  0  0  0
 14 77  1  0  0  0  0
 14 78  1  0  0  0  0
 14 79  1  0  0  0  0
 39103  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028402

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[S](=O)(=O)O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])([H])[C@]2([H])[C@@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]6([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C5([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H70O19S/c1-19(44)32-28(60-40-36(49)35(48)34(47)30(61-40)18-55-63(50,51)52)16-27-25-10-9-23-15-24(11-13-42(23,5)26(25)12-14-43(27,32)6)59-31-17-29(53-7)37(21(3)56-31)62-41-39(58-22(4)45)38(54-8)33(46)20(2)57-41/h9,19-21,24-41,44,46-49H,10-18H2,1-8H3,(H,50,51,52)/t19-,20+,21+,24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34-,35+,36-,37+,38-,39+,40-,41-,42-,43-/m0/s1

> <INCHI_KEY>
CAKCYMTUTWWVMM-YPHBPWCUSA-N

> <FORMULA>
C43H70O19S

> <MOLECULAR_WEIGHT>
923.07

> <EXACT_MASS>
922.423201208

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.88651450200571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5S,6S)-6-{[(1R,2R,5S,10R,11R,13R,14S,15S)-5-{[(2R,4S,5R,6R)-5-{[(2S,3R,4S,5S,6R)-3-(acetyloxy)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
-0.2844977000164201

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.162113561917131

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.891324373789403

> <JCHEM_PKA_STRONGEST_BASIC>
-2.72430325816992

> <JCHEM_POLAR_SURFACE_AREA>
264.88999999999993

> <JCHEM_REFRACTIVITY>
217.64300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6S)-6-{[(1R,2R,5S,10R,11R,13R,14S,15S)-5-{[(2R,4S,5R,6R)-5-{[(2S,3R,4S,5S,6R)-3-(acetyloxy)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0028402 (16alpha-[(6-O-sulfo-beta-D-glucopyranosyl)oxy]pregn-5-en-20-ol-3beta-yl O+)

     RDKit          3D

133139  0  0  0  0  0  0  0  0999 V2000
    2.7927   -2.0265   -7.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -0.6719   -7.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -0.2570   -6.5113 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8057    1.0721   -7.0337 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9070    1.0504   -8.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    2.2952   -6.5232 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6639    2.4851   -7.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    2.2966   -5.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    1.1470   -4.4070 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7961    1.2049   -3.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    1.7914   -2.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9591    3.2987   -2.3225 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7805    3.4931   -3.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    4.8424   -3.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    4.0685   -2.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    3.3694   -1.5054 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5997    4.3368   -1.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    3.7191   -0.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5271    3.7678    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    3.1872    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707    3.8063    1.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1810    5.2629    1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    3.8270   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    3.2137   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0413    2.3635   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425    1.8317    0.8025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9773    1.0434    1.3388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0770   -0.3345    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -1.3612    1.6424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4309   -2.1029    1.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -3.1766    0.2317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9890   -3.3937   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444   -4.0553   -0.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7288   -3.1322    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -2.0871   -0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -0.9554   -0.2399 S   0  0  2  0  0  6  0  0  0  0  0  0
    1.9561   -1.5578   -0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -0.2879    0.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    0.0798   -1.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539   -5.3823    0.1693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5440   -6.3427   -0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -5.1976    1.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0897   -4.5228    2.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410   -4.4734    1.0361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9423   -5.3805    0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -0.5481    2.8682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9942   -1.4470    4.1267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4496   -0.7880    5.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -2.5953    3.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    0.7048    2.8571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3651    0.3613    3.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612    1.9200    3.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    2.5500    3.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    3.0196    1.7035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8045    4.4593   -1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    2.7821   -0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    1.6305   -0.7269 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0058    1.4260    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -0.1180   -5.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0820   -1.3044   -4.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -1.7568   -3.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -2.9309   -2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895   -1.2820   -3.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -2.2776   -8.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -2.1615   -6.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   -2.6979   -7.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254   -1.0103   -6.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309    1.1606   -6.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    0.5315   -8.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    3.1917   -6.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511    2.5559   -8.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909    3.4037   -6.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    1.6694   -6.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    1.1007   -4.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304    1.2113   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    3.6571   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926    4.8725   -4.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935    5.2215   -2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343    5.4768   -3.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    4.2075   -3.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    5.0857   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    2.6016   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    2.6722   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    4.7990    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    3.2057    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    2.1083    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    3.3147    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    5.8879    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191    5.2946    2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    5.7484    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    3.2539   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710    2.9452   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    1.5236   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873    1.1436    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8769    1.6317    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1337   -0.5667    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5746   -0.3753   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3035   -2.0493    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125   -2.8811   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -4.2949   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -3.6957    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204   -2.6896    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -0.3789   -2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -5.7908    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981   -6.1256   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -6.1893    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -4.1930    3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014   -4.2476    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8003   -4.9485    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -0.2530    2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954   -1.8371    4.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -0.1009    5.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -0.2471    5.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -1.5433    6.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -2.2500    3.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3635    0.1513    4.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7986   -0.5071    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496    1.2017    3.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    1.6684    4.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417    2.6940    3.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    1.8289    3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    3.3991    3.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    3.7207    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    4.4126   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    5.5277   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    0.7687   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    0.5362    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6657    2.2932    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    1.3092    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   -0.0405   -5.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -3.6498   -3.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528   -2.5896   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -3.4321   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 40  1  0
 40 33  1  0
 33 32  1  0
 32 31  1  0
 40 41  1  0
 42 43  1  0
 44 45  1  0
  3  2  1  0
 59 60  1  0
 16 15  1  0
 15 12  1  0
 12 11  1  0
 11 57  1  0
 57 56  1  0
 56 16  1  0
 11 10  1  0
 12 13  1  0
  2  1  1  0
  9 59  1  0
 60 61  1  0
 59  3  1  0
 61 62  1  0
  3  4  1  0
 26 27  1  0
 50 52  1  0
 50 27  1  0
 52 53  1  0
 21 54  1  0
 21 20  1  0
 23 24  2  0
 27 28  1  0
 28 29  1  0
 29 46  1  0
 46 50  1  0
 23 55  1  0
 50 51  1  1
 24 25  1  0
 20 19  1  0
 46 47  1  0
 25 26  1  0
 21 22  1  1
 54 26  1  0
 55 18  1  0
 19 18  1  0
 21 23  1  0
 18 17  1  0
 47 48  1  0
 54 53  1  0
 61 63  2  0
 47 49  1  0
 29 30  1  0
  4  6  1  0
 34 35  1  0
  6  8  1  0
 13 14  1  0
  8  9  1  0
 36 35  1  6
  4  5  1  0
 36 37  2  0
 31 44  1  0
 36 38  2  0
 44 42  1  0
 36 39  1  0
  6  7  1  0
  9 10  1  0
 16 17  1  0
 57 58  1  0
 33 34  1  0
 31 30  1  0
  5 69  1  0
  9 74  1  1
  4 68  1  1
  3 67  1  1
 59130  1  6
  7 71  1  0
  7 72  1  0
  7 73  1  0
  6 70  1  1
  1 64  1  0
  1 65  1  0
  1 66  1  0
 62131  1  0
 62132  1  0
 62133  1  0
 16 82  1  6
 11 75  1  1
 12 76  1  1
 15 80  1  0
 15 81  1  0
 58127  1  0
 58128  1  0
 58129  1  0
 57126  1  6
 31 99  1  6
 40104  1  1
 41105  1  0
 42106  1  1
 43107  1  0
 44108  1  1
 45109  1  0
 34101  1  0
 34102  1  0
 33100  1  6
 24 91  1  0
 25 92  1  0
 25 93  1  0
 54123  1  1
 26 94  1  6
 52119  1  0
 52120  1  0
 53121  1  0
 53122  1  0
 20 86  1  0
 20 87  1  0
 55124  1  0
 55125  1  0
 19 84  1  0
 19 85  1  0
 22 88  1  0
 22 89  1  0
 22 90  1  0
 18 83  1  1
 27 95  1  1
 28 96  1  0
 28 97  1  0
 29 98  1  1
 46110  1  6
 51116  1  0
 51117  1  0
 51118  1  0
 47111  1  1
 48112  1  0
 48113  1  0
 48114  1  0
 49115  1  0
 14 77  1  0
 14 78  1  0
 14 79  1  0
 39103  1  0
M  END
Download

PDB for NP0028402 (16alpha-[(6-O-sulfo-beta-D-glucopyranosyl)oxy]pregn-5-en-20-ol-3beta-yl O+)

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       2.793  -2.026  -7.261  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.194  -0.672  -7.435  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.228  -0.257  -6.511  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.806   1.072  -7.034  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.907   1.050  -8.458  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.024   2.295  -6.523  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.664   2.485  -7.192  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.808   2.297  -5.107  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.274   1.147  -4.407  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.796   1.205  -3.064  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.701   1.791  -2.102  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.959   3.299  -2.322  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.781   3.493  -3.482  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.189   4.842  -3.668  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.633   4.069  -2.359  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.572   3.369  -1.505  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.600   4.337  -1.102  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.447   3.719  -0.517  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.527   3.768   1.010  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.736   3.187   1.660  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.071   3.806   1.157  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.181   5.263   1.677  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.027   3.827  -0.376  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.938   3.214  -1.151  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.041   2.364  -0.616  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.743   1.832   0.803  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.977   1.043   1.339  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.077  -0.335   0.653  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.506  -1.361   1.642  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.431  -2.103   1.061  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.872  -3.177   0.232  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.989  -3.394  -0.871  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.744  -4.055  -0.583  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.729  -3.132   0.105  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.373  -2.087  -0.795  0.00  0.00           O+0
HETATM   36  S   UNK     0       0.644  -0.955  -0.240  0.00  0.00           S+0
HETATM   37  O   UNK     0       1.956  -1.558  -0.128  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.027  -0.288   0.884  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.710   0.080  -1.469  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.954  -5.382   0.169  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.544  -6.343  -0.723  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.836  -5.198   1.411  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.090  -4.523   2.422  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.141  -4.473   1.036  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.942  -5.380   0.249  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.014  -0.548   2.868  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.994  -1.447   4.127  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.450  -0.788   5.385  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.172  -2.595   3.873  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.941   0.705   2.857  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.365   0.361   3.361  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.461   1.920   3.670  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.177   2.550   3.158  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.335   3.020   1.704  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.805   4.459  -1.003  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.213   2.782  -0.375  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.002   1.631  -0.727  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.006   1.426   0.402  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.692  -0.118  -5.072  0.00  0.00           C+0
HETATM   60  O   UNK     0       4.082  -1.304  -4.335  0.00  0.00           O+0
HETATM   61  C   UNK     0       3.196  -1.757  -3.405  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.776  -2.931  -2.677  0.00  0.00           C+0
HETATM   63  O   UNK     0       2.090  -1.282  -3.176  0.00  0.00           O+0
HETATM   64  H   UNK     0       2.091  -2.278  -8.061  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.281  -2.162  -6.305  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.654  -2.698  -7.331  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.025  -1.010  -6.568  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.831   1.161  -6.652  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.135   0.532  -8.766  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.613   3.192  -6.754  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.751   2.556  -8.280  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.191   3.404  -6.826  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.978   1.669  -6.943  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.370   1.101  -4.404  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.630   1.211  -2.137  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.547   3.657  -1.466  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.893   4.872  -4.503  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.694   5.221  -2.774  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.334   5.477  -3.919  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.258   4.207  -3.379  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.807   5.086  -1.984  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.064   2.602  -2.102  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.366   2.672  -0.837  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.695   4.799   1.344  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.399   3.206   1.362  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.747   2.108   1.471  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.638   3.315   2.745  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.335   5.888   1.375  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.219   5.295   2.771  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.089   5.748   1.299  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.849   3.254  -2.234  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.971   2.945  -0.630  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.182   1.524  -1.304  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.887   1.144   0.740  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.877   1.632   1.114  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.134  -0.567   0.471  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.575  -0.375  -0.317  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.303  -2.049   1.951  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.813  -2.881  -0.250  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.340  -4.295  -1.575  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.178  -3.696   0.352  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.120  -2.690   1.022  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.160  -0.379  -2.224  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.979  -5.791   0.459  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.498  -6.126  -0.786  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.090  -6.189   1.805  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.717  -4.193   3.102  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.701  -4.248   1.949  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.800  -4.949   0.085  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.975  -0.253   2.667  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.995  -1.837   4.338  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.174  -0.101   5.826  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.521  -0.247   5.177  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.211  -1.543   6.142  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.316  -2.250   3.544  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.364   0.151   4.436  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.799  -0.507   2.857  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.050   1.202   3.196  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.335   1.668   4.725  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.242   2.694   3.651  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.359   1.829   3.256  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.929   3.399   3.804  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.184   3.721   1.687  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.841   4.413  -2.099  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.747   5.528  -0.766  0.00  0.00           H+0
HETATM  126  H   UNK     0       3.327   0.769  -0.747  0.00  0.00           H+0
HETATM  127  H   UNK     0       5.619   0.536   0.231  0.00  0.00           H+0
HETATM  128  H   UNK     0       5.666   2.293   0.510  0.00  0.00           H+0
HETATM  129  H   UNK     0       4.484   1.309   1.358  0.00  0.00           H+0
HETATM  130  H   UNK     0       2.598  -0.041  -5.107  0.00  0.00           H+0
HETATM  131  H   UNK     0       4.184  -3.650  -3.392  0.00  0.00           H+0
HETATM  132  H   UNK     0       4.553  -2.590  -1.989  0.00  0.00           H+0
HETATM  133  H   UNK     0       2.986  -3.432  -2.110  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    3    1                                                       
CONECT    3    2   59    4   67                                             
CONECT    4    3    6    5   68                                             
CONECT    5    4   69                                                       
CONECT    6    4    8    7   70                                             
CONECT    7    6   71   72   73                                             
CONECT    8    6    9                                                       
CONECT    9   59    8   10   74                                             
CONECT   10   11    9                                                       
CONECT   11   12   57   10   75                                             
CONECT   12   15   11   13   76                                             
CONECT   13   12   14                                                       
CONECT   14   13   77   78   79                                             
CONECT   15   16   12   80   81                                             
CONECT   16   15   56   17   82                                             
CONECT   17   18   16                                                       
CONECT   18   55   19   17   83                                             
CONECT   19   20   18   84   85                                             
CONECT   20   21   19   86   87                                             
CONECT   21   54   20   22   23                                             
CONECT   22   21   88   89   90                                             
CONECT   23   24   55   21                                                  
CONECT   24   23   25   91                                                  
CONECT   25   24   26   92   93                                             
CONECT   26   27   25   54   94                                             
CONECT   27   26   50   28   95                                             
CONECT   28   27   29   96   97                                             
CONECT   29   28   46   30   98                                             
CONECT   30   29   31                                                       
CONECT   31   32   44   30   99                                             
CONECT   32   33   31                                                       
CONECT   33   40   32   34  100                                             
CONECT   34   35   33  101  102                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36  103                                                       
CONECT   40   42   33   41  104                                             
CONECT   41   40  105                                                       
CONECT   42   40   43   44  106                                             
CONECT   43   42  107                                                       
CONECT   44   45   31   42  108                                             
CONECT   45   44  109                                                       
CONECT   46   29   50   47  110                                             
CONECT   47   46   48   49  111                                             
CONECT   48   47  112  113  114                                             
CONECT   49   47  115                                                       
CONECT   50   52   27   46   51                                             
CONECT   51   50  116  117  118                                             
CONECT   52   50   53  119  120                                             
CONECT   53   52   54  121  122                                             
CONECT   54   21   26   53  123                                             
CONECT   55   23   18  124  125                                             
CONECT   56   57   16                                                       
CONECT   57   11   56   58  126                                             
CONECT   58   57  127  128  129                                             
CONECT   59   60    9    3  130                                             
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61  131  132  133                                             
CONECT   63   61                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    3                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    6                                                            
CONECT   71    7                                                            
CONECT   72    7                                                            
CONECT   73    7                                                            
CONECT   74    9                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   14                                                            
CONECT   78   14                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   20                                                            
CONECT   88   22                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   24                                                            
CONECT   92   25                                                            
CONECT   93   25                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   28                                                            
CONECT   97   28                                                            
CONECT   98   29                                                            
CONECT   99   31                                                            
CONECT  100   33                                                            
CONECT  101   34                                                            
CONECT  102   34                                                            
CONECT  103   39                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   42                                                            
CONECT  107   43                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   51                                                            
CONECT  117   51                                                            
CONECT  118   51                                                            
CONECT  119   52                                                            
CONECT  120   52                                                            
CONECT  121   53                                                            
CONECT  122   53                                                            
CONECT  123   54                                                            
CONECT  124   55                                                            
CONECT  125   55                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   58                                                            
CONECT  129   58                                                            
CONECT  130   59                                                            
CONECT  131   62                                                            
CONECT  132   62                                                            
CONECT  133   62                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  278    0
END
Download

3D PDB for NP0028402 (16alpha-[(6-O-sulfo-beta-D-glucopyranosyl)oxy]pregn-5-en-20-ol-3beta-yl O+)

Download
SMILES for NP0028402 (16alpha-[(6-O-sulfo-beta-D-glucopyranosyl)oxy]pregn-5-en-20-ol-3beta-yl O+)
[H]O[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[S](=O)(=O)O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])([H])[C@]2([H])[C@@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]6([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C5([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]
Download
INCHI for NP0028402 (16alpha-[(6-O-sulfo-beta-D-glucopyranosyl)oxy]pregn-5-en-20-ol-3beta-yl O+)
InChI=1S/C43H70O19S/c1-19(44)32-28(60-40-36(49)35(48)34(47)30(61-40)18-55-63(50,51)52)16-27-25-10-9-23-15-24(11-13-42(23,5)26(25)12-14-43(27,32)6)59-31-17-29(53-7)37(21(3)56-31)62-41-39(58-22(4)45)38(54-8)33(46)20(2)57-41/h9,19-21,24-41,44,46-49H,10-18H2,1-8H3,(H,50,51,52)/t19-,20+,21+,24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34-,35+,36-,37+,38-,39+,40-,41-,42-,43-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC43H70O19S
Average Mass923.0700 Da
Monoisotopic Mass922.42320 Da
IUPAC Name{[(2S,3R,4R,5S,6S)-6-{[(1R,2R,5S,10R,11R,13R,14S,15S)-5-{[(2R,4S,5R,6R)-5-{[(2S,3R,4S,5S,6R)-3-(acetyloxy)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}sulfonic acid
Traditional Name[(2S,3R,4R,5S,6S)-6-{[(1R,2R,5S,10R,11R,13R,14S,15S)-5-{[(2R,4S,5R,6R)-5-{[(2S,3R,4S,5S,6R)-3-(acetyloxy)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxysulfonic acid
CAS Registry NumberNot Available
SMILES
[H]O[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[S](=O)(=O)O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])([H])[C@]2([H])[C@@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]6([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C5([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]
InChI Identifier
InChI=1S/C43H70O19S/c1-19(44)32-28(60-40-36(49)35(48)34(47)30(61-40)18-55-63(50,51)52)16-27-25-10-9-23-15-24(11-13-42(23,5)26(25)12-14-43(27,32)6)59-31-17-29(53-7)37(21(3)56-31)62-41-39(58-22(4)45)38(54-8)33(46)20(2)57-41/h9,19-21,24-41,44,46-49H,10-18H2,1-8H3,(H,50,51,52)/t19-,20+,21+,24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34-,35+,36-,37+,38-,39+,40-,41-,42-,43-/m0/s1
InChI KeyCAKCYMTUTWWVMM-YPHBPWCUSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Periploca graecaJEOL database
    • Siciliano, T., et al, J. Nat. Prod. 68, 1164 (2005)
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.33ALOGPS
logP-0.28ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area264.89 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity217.64 m³·mol⁻¹ChemAxon
Polarizability94.89 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Siciliano, T., et al. (2005). Siciliano, T., et al, J. Nat. Prod. 68, 1164 (2005). J. Nat. Prod..