NP-MRD: Showing NP-Card for riparianin (NP0024784)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:04:42 UTC

Updated at

2021-06-29 23:49:19 UTC

NP-MRD ID

NP0024784

Secondary Accession Numbers

None

Natural Product Identification

Common Name

riparianin

Provided By

JEOL Database JEOL Logo

Description

riparianin is found in Urginea and Urginea riparia. riparianin was first documented in 2007 (Moodley, N., et al.). Based on a literature review very few articles have been published on (1S,3R,5R,6S,7S,9R,10R,11S,13S,14R,19R,21S,23S,24R,25R)-7,13,24,25-tetrahydroxy-1-methoxy-5,9,23-trimethyl-8-oxo-10-(2-oxo-2H-pyran-5-yl)-2,20,22-trioxahexacyclo[19.3.1.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁹,¹³]Pentacos-17-en-11-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119043D          

 88 94  0  0  0  0            999 V2000
   -1.7210   -5.5555    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -5.5066    0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -4.2277    0.5202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4910   -3.1661    0.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -2.4531   -0.6843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9168   -1.7043   -0.4511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4412   -0.8441   -1.6617 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1358   -1.7936   -2.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -0.1150   -2.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -0.3726   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -1.4443   -0.9656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5208   -2.0164   -1.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1869   -3.0836   -0.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9054   -2.6944    0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -2.7323    1.5308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2589   -2.5542    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710   -4.0122    1.7469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2162   -5.1536    1.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677   -4.3606   -0.7095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6601   -4.7582   -1.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    0.9305   -3.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3929    1.9692   -2.7456 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9205    1.3321   -2.2421 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6415    0.2228   -1.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9853   -0.3950   -0.7499 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7941   -1.3066    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    0.6689   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    0.4883    0.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551    1.8637   -1.1758 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2409    1.3592   -2.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052    3.0551   -0.3131 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6531    4.0931   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    3.8891   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9108    4.7584   -1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882    5.9588   -2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    6.7441   -2.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    6.1467   -2.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    5.2070   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053    3.5648    0.3657 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5324    4.9269    0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    5.1754    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    6.6377    2.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    4.3370    2.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    3.3694   -0.6606 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9243    2.4176   -1.7496 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2524    3.2111   -2.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -6.5744    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -4.8804    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -5.3261    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -3.1554   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -2.4574   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259   -1.0744    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -2.4738   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -1.2486   -3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -2.4172   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    0.1996   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705   -0.9370   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9745   -3.3452   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477   -1.8621    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0233   -3.3372    2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -2.5648    3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7836   -1.6013    2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811   -3.8858    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -5.9405    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0660   -5.1867   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -5.4685   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    0.4573   -4.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    1.4348   -3.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    2.6959   -3.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    2.5162   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    0.8536   -3.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.7161   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -0.9416   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947   -1.2517    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    0.9766   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    0.5365   -2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    2.1368   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    2.6780    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    3.0159   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9850    4.6284   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    5.5259   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685    2.9286    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513    6.9536    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    7.2075    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    6.8239    3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    2.9447   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    4.3291   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    3.7884   -3.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0
  5  6  1  0  0  0  0
 45 44  1  0  0  0  0
 44 39  1  0  0  0  0
 39 31  1  0  0  0  0
 31 29  1  0  0  0  0
 11 10  1  0  0  0  0
 31 32  1  0  0  0  0
 10  9  2  0  0  0  0
  7  8  1  6  0  0  0
  7  6  1  0  0  0  0
 29 30  1  6  0  0  0
  7  9  1  0  0  0  0
 24 72  1  1  0  0  0
  3  2  1  1  0  0  0
 32 33  1  0  0  0  0
 13 19  1  0  0  0  0
 33 34  2  0  0  0  0
 17 18  1  0  0  0  0
 34 35  1  0  0  0  0
 13 14  1  0  0  0  0
 35 37  1  0  0  0  0
  7 24  1  0  0  0  0
 37 38  1  0  0  0  0
 38 32  2  0  0  0  0
  9 21  1  0  0  0  0
 35 36  2  0  0  0  0
 21 22  1  0  0  0  0
 45 46  1  6  0  0  0
 22 23  1  0  0  0  0
 23 71  1  6  0  0  0
 24 23  1  0  0  0  0
  5  4  1  0  0  0  0
 15 16  1  0  0  0  0
 11 12  1  0  0  0  0
  3  4  1  0  0  0  0
 13 12  1  0  0  0  0
 19  3  1  0  0  0  0
 25 26  1  0  0  0  0
 13 58  1  6  0  0  0
  5 50  1  6  0  0  0
  5 11  1  0  0  0  0
 11 57  1  1  0  0  0
 24 25  1  0  0  0  0
 27 28  2  0  0  0  0
 23 45  1  0  0  0  0
  2  1  1  0  0  0  0
 29 27  1  0  0  0  0
 19 20  1  0  0  0  0
 27 25  1  0  0  0  0
 39 40  1  0  0  0  0
 29 45  1  0  0  0  0
 40 41  1  0  0  0  0
  3 17  1  0  0  0  0
 41 43  2  0  0  0  0
 17 15  1  0  0  0  0
 41 42  1  0  0  0  0
 19 65  1  1  0  0  0
 17 63  1  1  0  0  0
 15 59  1  6  0  0  0
 18 64  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 10 56  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 25 73  1  6  0  0  0
 44 86  1  0  0  0  0
 44 87  1  0  0  0  0
 39 82  1  1  0  0  0
 31 78  1  1  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 38 81  1  0  0  0  0
 46 88  1  0  0  0  0
 26 74  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 20 66  1  0  0  0  0
 42 83  1  0  0  0  0
 42 84  1  0  0  0  0
 42 85  1  0  0  0  0
M  END

     RDKit          3D

 88 94  0  0  0  0  0  0  0  0999 V2000
   -1.7210   -5.5555    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -5.5066    0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -4.2277    0.5202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4910   -3.1661    0.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -2.4531   -0.6843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9168   -1.7043   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -0.8441   -1.6617 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1358   -1.7936   -2.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -0.1150   -2.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -0.3726   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -1.4443   -0.9656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5208   -2.0164   -1.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1869   -3.0836   -0.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9054   -2.6944    0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -2.7323    1.5308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2589   -2.5542    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710   -4.0122    1.7469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2162   -5.1536    1.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677   -4.3606   -0.7095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6601   -4.7582   -1.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    0.9305   -3.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929    1.9692   -2.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    1.3321   -2.2421 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6415    0.2228   -1.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9853   -0.3950   -0.7499 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7941   -1.3066    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    0.6689   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    0.4883    0.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551    1.8637   -1.1758 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2409    1.3592   -2.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052    3.0551   -0.3131 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6531    4.0931   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    3.8891   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9108    4.7584   -1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882    5.9588   -2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    6.7441   -2.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    6.1467   -2.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    5.2070   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053    3.5648    0.3657 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5324    4.9269    0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    5.1754    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    6.6377    2.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    4.3370    2.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    3.3694   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243    2.4176   -1.7496 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2524    3.2111   -2.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -6.5744    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -4.8804    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -5.3261    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -3.1554   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -2.4574   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259   -1.0744    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -2.4738   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -1.2486   -3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -2.4172   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    0.1996   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705   -0.9370   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9745   -3.3452   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477   -1.8621    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0233   -3.3372    2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -2.5648    3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7836   -1.6013    2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811   -3.8858    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -5.9405    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0660   -5.1867   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -5.4685   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    0.4573   -4.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    1.4348   -3.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    2.6959   -3.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    2.5162   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    0.8536   -3.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.7161   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -0.9416   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947   -1.2517    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    0.9766   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    0.5365   -2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    2.1368   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    2.6780    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    3.0159   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9850    4.6284   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    5.5259   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685    2.9286    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513    6.9536    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    7.2075    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    6.8239    3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    2.9447   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    4.3291   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    3.7884   -3.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
  5  6  1  0
 45 44  1  0
 44 39  1  0
 39 31  1  0
 31 29  1  0
 11 10  1  0
 31 32  1  0
 10  9  2  0
  7  8  1  6
  7  6  1  0
 29 30  1  6
  7  9  1  0
 24 72  1  1
  3  2  1  1
 32 33  1  0
 13 19  1  0
 33 34  2  0
 17 18  1  0
 34 35  1  0
 13 14  1  0
 35 37  1  0
  7 24  1  0
 37 38  1  0
 38 32  2  0
  9 21  1  0
 35 36  2  0
 21 22  1  0
 45 46  1  6
 22 23  1  0
 23 71  1  6
 24 23  1  0
  5  4  1  0
 15 16  1  0
 11 12  1  0
  3  4  1  0
 13 12  1  0
 19  3  1  0
 25 26  1  0
 13 58  1  6
  5 50  1  6
  5 11  1  0
 11 57  1  1
 24 25  1  0
 27 28  2  0
 23 45  1  0
  2  1  1  0
 29 27  1  0
 19 20  1  0
 27 25  1  0
 39 40  1  0
 29 45  1  0
 40 41  1  0
  3 17  1  0
 41 43  2  0
 17 15  1  0
 41 42  1  0
 19 65  1  1
 17 63  1  1
 15 59  1  6
 18 64  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
 10 56  1  0
  6 51  1  0
  6 52  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 25 73  1  6
 44 86  1  0
 44 87  1  0
 39 82  1  1
 31 78  1  1
  8 53  1  0
  8 54  1  0
  8 55  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 33 79  1  0
 34 80  1  0
 38 81  1  0
 46 88  1  0
 26 74  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 20 66  1  0
 42 83  1  0
 42 84  1  0
 42 85  1  0
M  END


  Mrv1652306192119043D          

 88 94  0  0  0  0            999 V2000
   -1.7210   -5.5555    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -5.5066    0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -4.2277    0.5202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4910   -3.1661    0.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -2.4531   -0.6843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9168   -1.7043   -0.4511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4412   -0.8441   -1.6617 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1358   -1.7936   -2.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -0.1150   -2.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -0.3726   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -1.4443   -0.9656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5208   -2.0164   -1.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1869   -3.0836   -0.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9054   -2.6944    0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -2.7323    1.5308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2589   -2.5542    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710   -4.0122    1.7469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2162   -5.1536    1.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677   -4.3606   -0.7095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6601   -4.7582   -1.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    0.9305   -3.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3929    1.9692   -2.7456 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9205    1.3321   -2.2421 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6415    0.2228   -1.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9853   -0.3950   -0.7499 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7941   -1.3066    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    0.6689   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    0.4883    0.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551    1.8637   -1.1758 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2409    1.3592   -2.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052    3.0551   -0.3131 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6531    4.0931   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    3.8891   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9108    4.7584   -1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882    5.9588   -2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    6.7441   -2.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    6.1467   -2.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    5.2070   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053    3.5648    0.3657 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5324    4.9269    0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    5.1754    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    6.6377    2.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    4.3370    2.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    3.3694   -0.6606 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9243    2.4176   -1.7496 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2524    3.2111   -2.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -6.5744    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -4.8804    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -5.3261    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -3.1554   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -2.4574   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259   -1.0744    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -2.4738   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -1.2486   -3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -2.4172   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    0.1996   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705   -0.9370   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9745   -3.3452   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477   -1.8621    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0233   -3.3372    2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -2.5648    3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7836   -1.6013    2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811   -3.8858    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -5.9405    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0660   -5.1867   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -5.4685   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    0.4573   -4.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    1.4348   -3.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    2.6959   -3.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    2.5162   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    0.8536   -3.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.7161   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -0.9416   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947   -1.2517    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    0.9766   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    0.5365   -2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    2.1368   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    2.6780    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    3.0159   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9850    4.6284   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    5.5259   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685    2.9286    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513    6.9536    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    7.2075    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    6.8239    3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    2.9447   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    4.3291   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    3.7884   -3.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0
  5  6  1  0  0  0  0
 45 44  1  0  0  0  0
 44 39  1  0  0  0  0
 39 31  1  0  0  0  0
 31 29  1  0  0  0  0
 11 10  1  0  0  0  0
 31 32  1  0  0  0  0
 10  9  2  0  0  0  0
  7  8  1  6  0  0  0
  7  6  1  0  0  0  0
 29 30  1  6  0  0  0
  7  9  1  0  0  0  0
 24 72  1  1  0  0  0
  3  2  1  1  0  0  0
 32 33  1  0  0  0  0
 13 19  1  0  0  0  0
 33 34  2  0  0  0  0
 17 18  1  0  0  0  0
 34 35  1  0  0  0  0
 13 14  1  0  0  0  0
 35 37  1  0  0  0  0
  7 24  1  0  0  0  0
 37 38  1  0  0  0  0
 38 32  2  0  0  0  0
  9 21  1  0  0  0  0
 35 36  2  0  0  0  0
 21 22  1  0  0  0  0
 45 46  1  6  0  0  0
 22 23  1  0  0  0  0
 23 71  1  6  0  0  0
 24 23  1  0  0  0  0
  5  4  1  0  0  0  0
 15 16  1  0  0  0  0
 11 12  1  0  0  0  0
  3  4  1  0  0  0  0
 13 12  1  0  0  0  0
 19  3  1  0  0  0  0
 25 26  1  0  0  0  0
 13 58  1  6  0  0  0
  5 50  1  6  0  0  0
  5 11  1  0  0  0  0
 11 57  1  1  0  0  0
 24 25  1  0  0  0  0
 27 28  2  0  0  0  0
 23 45  1  0  0  0  0
  2  1  1  0  0  0  0
 29 27  1  0  0  0  0
 19 20  1  0  0  0  0
 27 25  1  0  0  0  0
 39 40  1  0  0  0  0
 29 45  1  0  0  0  0
 40 41  1  0  0  0  0
  3 17  1  0  0  0  0
 41 43  2  0  0  0  0
 17 15  1  0  0  0  0
 41 42  1  0  0  0  0
 19 65  1  1  0  0  0
 17 63  1  1  0  0  0
 15 59  1  6  0  0  0
 18 64  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 10 56  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 25 73  1  6  0  0  0
 44 86  1  0  0  0  0
 44 87  1  0  0  0  0
 39 82  1  1  0  0  0
 31 78  1  1  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 38 81  1  0  0  0  0
 46 88  1  0  0  0  0
 26 74  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 20 66  1  0  0  0  0
 42 83  1  0  0  0  0
 42 84  1  0  0  0  0
 42 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024784

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=O)[C@]2(C([H])([H])[H])[C@@]([H])(C3=C([H])OC(=O)C([H])=C3[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2(O[H])[C@]2([H])C([H])([H])C([H])([H])C3=C([H])[C@@]4([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](OC([H])([H])[H])(O[C@]4([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])[C@]5([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O13/c1-14-26(37)33(41-5)28(39)29(43-14)45-19-10-17-7-8-18-24(30(17,3)11-20(19)46-33)25(36)27(38)31(4)23(16-6-9-22(35)42-13-16)21(44-15(2)34)12-32(18,31)40/h6,9-10,13-14,18-21,23-26,28-29,36-37,39-40H,7-8,11-12H2,1-5H3/t14-,18+,19+,20+,21-,23-,24+,25-,26+,28+,29-,30-,31-,32-,33-/m0/s1

> <INCHI_KEY>
JEGCJQAXZZCFCS-PORTZVCKSA-N

> <FORMULA>
C33H42O13

> <MOLECULAR_WEIGHT>
646.686

> <EXACT_MASS>
646.262541412

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
66.20752405640782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5R,6S,7S,9R,10R,11S,13S,14R,19R,21S,23S,24R,25R)-7,13,24,25-tetrahydroxy-1-methoxy-5,9,23-trimethyl-8-oxo-10-(2-oxo-2H-pyran-5-yl)-2,20,22-trioxahexacyclo[19.3.1.0^{3,19}.0^{5,17}.0^{6,14}.0^{9,13}]pentacos-17-en-11-yl acetate

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.4425772859999971

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.326088015475932

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.398684110089341

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2870177122643858

> <JCHEM_POLAR_SURFACE_AREA>
187.50999999999996

> <JCHEM_REFRACTIVITY>
156.93300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5R,6S,7S,9R,10R,11S,13S,14R,19R,21S,23S,24R,25R)-7,13,24,25-tetrahydroxy-1-methoxy-5,9,23-trimethyl-8-oxo-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.0^{3,19}.0^{5,17}.0^{6,14}.0^{9,13}]pentacos-17-en-11-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 94  0  0  0  0  0  0  0  0999 V2000
   -1.7210   -5.5555    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -5.5066    0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -4.2277    0.5202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4910   -3.1661    0.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -2.4531   -0.6843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9168   -1.7043   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -0.8441   -1.6617 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1358   -1.7936   -2.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -0.1150   -2.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -0.3726   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -1.4443   -0.9656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5208   -2.0164   -1.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1869   -3.0836   -0.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9054   -2.6944    0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -2.7323    1.5308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2589   -2.5542    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710   -4.0122    1.7469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2162   -5.1536    1.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677   -4.3606   -0.7095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6601   -4.7582   -1.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    0.9305   -3.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929    1.9692   -2.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    1.3321   -2.2421 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6415    0.2228   -1.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9853   -0.3950   -0.7499 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7941   -1.3066    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    0.6689   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    0.4883    0.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551    1.8637   -1.1758 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2409    1.3592   -2.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052    3.0551   -0.3131 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6531    4.0931   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    3.8891   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9108    4.7584   -1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882    5.9588   -2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    6.7441   -2.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    6.1467   -2.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    5.2070   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053    3.5648    0.3657 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5324    4.9269    0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    5.1754    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    6.6377    2.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    4.3370    2.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    3.3694   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243    2.4176   -1.7496 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2524    3.2111   -2.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -6.5744    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -4.8804    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -5.3261    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -3.1554   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -2.4574   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259   -1.0744    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -2.4738   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -1.2486   -3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -2.4172   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    0.1996   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705   -0.9370   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9745   -3.3452   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477   -1.8621    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0233   -3.3372    2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -2.5648    3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7836   -1.6013    2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811   -3.8858    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -5.9405    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0660   -5.1867   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -5.4685   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    0.4573   -4.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    1.4348   -3.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    2.6959   -3.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    2.5162   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    0.8536   -3.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.7161   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -0.9416   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947   -1.2517    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    0.9766   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    0.5365   -2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    2.1368   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    2.6780    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    3.0159   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9850    4.6284   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    5.5259   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685    2.9286    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513    6.9536    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    7.2075    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    6.8239    3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    2.9447   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    4.3291   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    3.7884   -3.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
  5  6  1  0
 45 44  1  0
 44 39  1  0
 39 31  1  0
 31 29  1  0
 11 10  1  0
 31 32  1  0
 10  9  2  0
  7  8  1  6
  7  6  1  0
 29 30  1  6
  7  9  1  0
 24 72  1  1
  3  2  1  1
 32 33  1  0
 13 19  1  0
 33 34  2  0
 17 18  1  0
 34 35  1  0
 13 14  1  0
 35 37  1  0
  7 24  1  0
 37 38  1  0
 38 32  2  0
  9 21  1  0
 35 36  2  0
 21 22  1  0
 45 46  1  6
 22 23  1  0
 23 71  1  6
 24 23  1  0
  5  4  1  0
 15 16  1  0
 11 12  1  0
  3  4  1  0
 13 12  1  0
 19  3  1  0
 25 26  1  0
 13 58  1  6
  5 50  1  6
  5 11  1  0
 11 57  1  1
 24 25  1  0
 27 28  2  0
 23 45  1  0
  2  1  1  0
 29 27  1  0
 19 20  1  0
 27 25  1  0
 39 40  1  0
 29 45  1  0
 40 41  1  0
  3 17  1  0
 41 43  2  0
 17 15  1  0
 41 42  1  0
 19 65  1  1
 17 63  1  1
 15 59  1  6
 18 64  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
 10 56  1  0
  6 51  1  0
  6 52  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 25 73  1  6
 44 86  1  0
 44 87  1  0
 39 82  1  1
 31 78  1  1
  8 53  1  0
  8 54  1  0
  8 55  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 33 79  1  0
 34 80  1  0
 38 81  1  0
 46 88  1  0
 26 74  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 20 66  1  0
 42 83  1  0
 42 84  1  0
 42 85  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      -1.721  -5.556   1.578  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.766  -5.507   0.615  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.446  -4.228   0.520  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.491  -3.166   0.530  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.238  -2.453  -0.684  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.917  -1.704  -0.451  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.441  -0.844  -1.662  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.136  -1.794  -2.738  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.646  -0.115  -2.267  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.921  -0.373  -1.921  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.365  -1.444  -0.966  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.521  -2.016  -1.558  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.187  -3.084  -0.891  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.905  -2.694   0.281  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.207  -2.732   1.531  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.259  -2.554   2.624  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.371  -4.012   1.747  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.216  -5.154   1.961  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.368  -4.361  -0.710  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.660  -4.758  -1.897  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.349   0.931  -3.305  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.393   1.969  -2.746  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.921   1.332  -2.242  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.642   0.223  -1.183  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.985  -0.395  -0.750  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.794  -1.307   0.329  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.969   0.669  -0.266  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.579   0.488   0.793  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.255   1.864  -1.176  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.241   1.359  -2.242  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.805   3.055  -0.313  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.653   4.093  -1.050  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.088   3.889  -1.046  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.911   4.758  -1.642  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.388   5.959  -2.317  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.152   6.744  -2.868  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.034   6.147  -2.287  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.209   5.207  -1.649  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.505   3.565   0.366  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.532   4.927   0.807  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.301   5.175   1.904  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.276   6.638   2.226  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.926   4.337   2.536  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.379   3.369  -0.661  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.924   2.418  -1.750  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.252   3.211  -2.902  0.00  0.00           O+0
HETATM   47  H   UNK     0      -1.323  -6.574   1.589  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.905  -4.880   1.305  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.089  -5.326   2.581  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.087  -3.155  -1.506  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.165  -2.457  -0.188  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.026  -1.074   0.444  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.883  -2.474  -2.315  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.618  -1.249  -3.556  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.646  -2.417  -3.188  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.730   0.200  -2.372  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.671  -0.937  -0.046  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.974  -3.345  -1.607  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.548  -1.862   1.579  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.023  -3.337   2.574  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.805  -2.565   3.619  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.784  -1.601   2.492  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.781  -3.886   2.662  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.641  -5.941   1.908  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.066  -5.187  -0.521  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.055  -5.468  -1.606  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.916   0.457  -4.194  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.263   1.435  -3.641  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.190   2.696  -3.539  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.890   2.516  -1.935  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.381   0.854  -3.118  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.208   0.716  -0.301  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.467  -0.942  -1.566  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.595  -1.252   0.894  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.157   0.977  -1.776  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.814   0.537  -2.826  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.529   2.137  -2.956  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.442   2.678   0.499  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.496   3.016  -0.545  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.985   4.628  -1.652  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.179   5.526  -1.728  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.268   2.929   1.231  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.251   6.954   2.436  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.692   7.207   1.391  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.887   6.824   3.114  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.518   2.945  -0.135  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.051   4.329  -1.077  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.504   3.788  -3.133  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   19   17                                             
CONECT    4    5    3                                                       
CONECT    5    6    4   50   11                                             
CONECT    6    5    7   51   52                                             
CONECT    7    8    6    9   24                                             
CONECT    8    7   53   54   55                                             
CONECT    9   10    7   21                                                  
CONECT   10   11    9   56                                                  
CONECT   11   10   12    5   57                                             
CONECT   12   11   13                                                       
CONECT   13   19   14   12   58                                             
CONECT   14   15   13                                                       
CONECT   15   14   16   17   59                                             
CONECT   16   15   60   61   62                                             
CONECT   17   18    3   15   63                                             
CONECT   18   17   64                                                       
CONECT   19   13    3   20   65                                             
CONECT   20   19   66                                                       
CONECT   21    9   22   67   68                                             
CONECT   22   21   23   69   70                                             
CONECT   23   22   71   24   45                                             
CONECT   24   72    7   23   25                                             
CONECT   25   26   24   27   73                                             
CONECT   26   25   74                                                       
CONECT   27   28   29   25                                                  
CONECT   28   27                                                            
CONECT   29   31   30   27   45                                             
CONECT   30   29   75   76   77                                             
CONECT   31   39   29   32   78                                             
CONECT   32   31   33   38                                                  
CONECT   33   32   34   79                                                  
CONECT   34   33   35   80                                                  
CONECT   35   34   37   36                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32   81                                                  
CONECT   39   44   31   40   82                                             
CONECT   40   39   41                                                       
CONECT   41   40   43   42                                                  
CONECT   42   41   83   84   85                                             
CONECT   43   41                                                            
CONECT   44   45   39   86   87                                             
CONECT   45   44   46   23   29                                             
CONECT   46   45   88                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   13                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   42                                                            
CONECT   84   42                                                            
CONECT   85   42                                                            
CONECT   86   44                                                            
CONECT   87   44                                                            
CONECT   88   46                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  188    0
END

RDKit          3D

88 94  0  0  0  0  0  0  0  0999 V2000
   -1.7210   -5.5555    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -5.5066    0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455   -4.2277    0.5202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4910   -3.1661    0.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384   -2.4531   -0.6843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9168   -1.7043   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -0.8441   -1.6617 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1358   -1.7936   -2.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -0.1150   -2.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -0.3726   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -1.4443   -0.9656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5208   -2.0164   -1.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1869   -3.0836   -0.8909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9054   -2.6944    0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -2.7323    1.5308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2589   -2.5542    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710   -4.0122    1.7469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2162   -5.1536    1.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677   -4.3606   -0.7095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6601   -4.7582   -1.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    0.9305   -3.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929    1.9692   -2.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    1.3321   -2.2421 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6415    0.2228   -1.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9853   -0.3950   -0.7499 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7941   -1.3066    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    0.6689   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    0.4883    0.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551    1.8637   -1.1758 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2409    1.3592   -2.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052    3.0551   -0.3131 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6531    4.0931   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    3.8891   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9108    4.7584   -1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882    5.9588   -2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    6.7441   -2.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    6.1467   -2.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    5.2070   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053    3.5648    0.3657 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5324    4.9269    0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    5.1754    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    6.6377    2.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    4.3370    2.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    3.3694   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243    2.4176   -1.7496 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2524    3.2111   -2.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -6.5744    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -4.8804    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -5.3261    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865   -3.1554   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -2.4574   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259   -1.0744    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -2.4738   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -1.2486   -3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -2.4172   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    0.1996   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705   -0.9370   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9745   -3.3452   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477   -1.8621    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0233   -3.3372    2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -2.5648    3.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7836   -1.6013    2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811   -3.8858    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -5.9405    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0660   -5.1867   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -5.4685   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    0.4573   -4.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    1.4348   -3.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    2.6959   -3.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    2.5162   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    0.8536   -3.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.7161   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -0.9416   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947   -1.2517    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    0.9766   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    0.5365   -2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    2.1368   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    2.6780    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    3.0159   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9850    4.6284   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    5.5259   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685    2.9286    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513    6.9536    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    7.2075    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    6.8239    3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    2.9447   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    4.3291   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    3.7884   -3.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
  5  6  1  0
 45 44  1  0
 44 39  1  0
 39 31  1  0
 31 29  1  0
 11 10  1  0
 31 32  1  0
 10  9  2  0
  7  8  1  6
  7  6  1  0
 29 30  1  6
  7  9  1  0
 24 72  1  1
  3  2  1  1
 32 33  1  0
 13 19  1  0
 33 34  2  0
 17 18  1  0
 34 35  1  0
 13 14  1  0
 35 37  1  0
  7 24  1  0
 37 38  1  0
 38 32  2  0
  9 21  1  0
 35 36  2  0
 21 22  1  0
 45 46  1  6
 22 23  1  0
 23 71  1  6
 24 23  1  0
  5  4  1  0
 15 16  1  0
 11 12  1  0
  3  4  1  0
 13 12  1  0
 19  3  1  0
 25 26  1  0
 13 58  1  6
  5 50  1  6
  5 11  1  0
 11 57  1  1
 24 25  1  0
 27 28  2  0
 23 45  1  0
  2  1  1  0
 29 27  1  0
 19 20  1  0
 27 25  1  0
 39 40  1  0
 29 45  1  0
 40 41  1  0
  3 17  1  0
 41 43  2  0
 17 15  1  0
 41 42  1  0
 19 65  1  1
 17 63  1  1
 15 59  1  6
 18 64  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
 10 56  1  0
  6 51  1  0
  6 52  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 25 73  1  6
 44 86  1  0
 44 87  1  0
 39 82  1  1
 31 78  1  1
  8 53  1  0
  8 54  1  0
  8 55  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 33 79  1  0
 34 80  1  0
 38 81  1  0
 46 88  1  0
 26 74  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 20 66  1  0
 42 83  1  0
 42 84  1  0
 42 85  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,3R,5R,6S,7S,9R,10R,11S,13S,14R,19R,21S,23S,24R,25R)-7,13,24,25-Tetrahydroxy-1-methoxy-5,9,23-trimethyl-8-oxo-10-(2-oxo-2H-pyran-5-yl)-2,20,22-trioxahexacyclo[19.3.1.0,.0,.0,.0,]pentacos-17-en-11-yl acetic acid	Generator

Chemical Formula

C₃₃H₄₂O₁₃

Average Mass

646.6860 Da

Monoisotopic Mass

646.26254 Da

IUPAC Name

(1S,3R,5R,6S,7S,9R,10R,11S,13S,14R,19R,21S,23S,24R,25R)-7,13,24,25-tetrahydroxy-1-methoxy-5,9,23-trimethyl-8-oxo-10-(2-oxo-2H-pyran-5-yl)-2,20,22-trioxahexacyclo[19.3.1.0^{3,19}.0^{5,17}.0^{6,14}.0^{9,13}]pentacos-17-en-11-yl acetate

Traditional Name

(1S,3R,5R,6S,7S,9R,10R,11S,13S,14R,19R,21S,23S,24R,25R)-7,13,24,25-tetrahydroxy-1-methoxy-5,9,23-trimethyl-8-oxo-10-(6-oxopyran-3-yl)-2,20,22-trioxahexacyclo[19.3.1.0^{3,19}.0^{5,17}.0^{6,14}.0^{9,13}]pentacos-17-en-11-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=O)[C@]2(C([H])([H])[H])[C@@]([H])(C3=C([H])OC(=O)C([H])=C3[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2(O[H])[C@]2([H])C([H])([H])C([H])([H])C3=C([H])[C@@]4([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](OC([H])([H])[H])(O[C@]4([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])[C@]5([H])O[H]

InChI Identifier

InChI=1S/C33H42O13/c1-14-26(37)33(41-5)28(39)29(43-14)45-19-10-17-7-8-18-24(30(17,3)11-20(19)46-33)25(36)27(38)31(4)23(16-6-9-22(35)42-13-16)21(44-15(2)34)12-32(18,31)40/h6,9-10,13-14,18-21,23-26,28-29,36-37,39-40H,7-8,11-12H2,1-5H3/t14-,18+,19+,20+,21-,23-,24+,25-,26+,28+,29-,30-,31-,32-,33-/m0/s1

InChI Key

JEGCJQAXZZCFCS-PORTZVCKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Urginea	JEOL database	Moodley, N., et al, Phytochemistry 68, 2415 (2007)
Urginea riparia	Plant	KNApSAcK

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	0.82	ALOGPS
logP	0.44	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.4	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	187.51 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	156.93 m³·mol⁻¹	ChemAxon
Polarizability	66.21 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	No	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

28284579

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23727646

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Moodley, N., et al. (2007). Moodley, N., et al, Phytochemistry 68, 2415 (2007). Phytochem..

Showing NP-Card for riparianin (NP0024784)

MOL for NP0024784 (riparianin)

3D MOL for NP0024784 (riparianin)

3D SDF for NP0024784 (riparianin)

3D-SDF for NP0024784 (riparianin)

PDB for NP0024784 (riparianin)

3D PDB for NP0024784 (riparianin)

SMILES for NP0024784 (riparianin)

INCHI for NP0024784 (riparianin)

Structure for NP0024784 (riparianin)

3D Structure for NP0024784 (riparianin)