NP-MRD: Showing NP-Card for Monepalin A (NP0024017)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 16:19:07 UTC

Updated at

2021-06-19 16:19:07 UTC

NP-MRD ID

NP0024017

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Monepalin A

Provided By

JEOL Database JEOL Logo

Description

Monepalin A is found in Morina nepalensis var. alba Hand.-Mazz. Monepalin A was first documented in 2002 (Teng, R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118193D          

 88 93  0  0  0  0            999 V2000
    0.0158    2.0160    0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    2.3641    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    3.0885   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    3.4660   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    4.1525   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    5.3294   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526    6.0012   -2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    5.4831   -3.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3004    6.0925   -4.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    4.3071   -3.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    3.7984   -5.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    3.6342   -2.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    2.1225    1.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    1.4503    2.8945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4425   -0.0690    2.6411 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8084   -0.6651    3.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778   -1.9255    3.4923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1594   -1.7261    2.7559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8987   -1.8151    1.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -1.5284    0.5516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7134   -1.7469   -0.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -0.5862   -1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -0.3507   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -1.3011   -1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -0.8906   -1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950   -1.7787   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -3.0786   -1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -3.9945   -1.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -3.4889   -2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -4.7684   -2.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -2.6156   -2.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    0.7871   -2.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    1.7242   -2.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    2.8443   -3.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    3.8342   -4.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    4.9159   -4.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    3.7210   -3.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    2.5954   -2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718    2.5331   -2.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    1.5967   -2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    0.3932   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    0.1985   -1.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -2.4892    0.8592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4430   -2.0593    0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -2.5826    2.3629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1488   -1.3863    2.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -2.7822    3.1695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6871   -4.1005    2.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -0.6637    2.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -0.4939    3.4693 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8823    0.9791    3.7964 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7296    1.1353    4.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    1.6831    4.0557 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7728    3.0855    4.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    3.2963   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684    3.2898    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    5.7373   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    6.9137   -2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613    6.8992   -4.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557    4.4341   -5.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    2.7096   -3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    1.8927    3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -0.2234    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.3777    4.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -2.5718    2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -0.7185    2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -0.4904    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    0.1241   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -1.4371   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029   -3.5701   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -5.1852   -2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -2.9665   -2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    2.9491   -4.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    5.5145   -4.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530    4.4871   -3.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    1.6879   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -3.4860    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -1.5631   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -3.4079    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519   -1.2350    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -2.6689    4.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -4.7328    3.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956   -1.0467    4.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927   -0.9619    3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    1.4690    2.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416    0.6284    5.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    1.3068    4.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    3.1513    4.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 20  1  0  0  0  0
 15 16  1  0  0  0  0
 35 37  2  0  0  0  0
 47 45  1  0  0  0  0
 37 38  1  0  0  0  0
 38 40  2  0  0  0  0
 49 15  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 45 43  1  0  0  0  0
 23 24  1  0  0  0  0
 22 21  1  0  0  0  0
 20 43  1  0  0  0  0
 35 36  1  0  0  0  0
 14 13  1  0  0  0  0
 38 39  1  0  0  0  0
 20 21  1  0  0  0  0
 41 42  2  0  0  0  0
 24 25  2  0  0  0  0
 43 44  1  0  0  0  0
 25 26  1  0  0  0  0
 53 54  1  0  0  0  0
 26 27  2  0  0  0  0
 45 46  1  0  0  0  0
 27 29  1  0  0  0  0
 51 53  1  0  0  0  0
 29 31  2  0  0  0  0
 31 24  1  0  0  0  0
 47 48  1  0  0  0  0
 27 28  1  0  0  0  0
 51 52  1  0  0  0  0
 29 30  1  0  0  0  0
 18 17  1  0  0  0  0
 13  2  1  0  0  0  0
 17 16  1  0  0  0  0
  2  3  1  0  0  0  0
 50 49  1  0  0  0  0
  3  4  2  0  0  0  0
 53 14  1  0  0  0  0
  4  5  1  0  0  0  0
 33 40  1  0  0  0  0
  5  6  2  0  0  0  0
 47 18  1  0  0  0  0
  6  7  1  0  0  0  0
 40 41  1  0  0  0  0
  7  8  2  0  0  0  0
 15 14  1  0  0  0  0
  8 10  1  0  0  0  0
 41 22  1  0  0  0  0
 10 12  2  0  0  0  0
 12  5  1  0  0  0  0
 18 19  1  0  0  0  0
  8  9  1  0  0  0  0
 22 23  2  0  0  0  0
 10 11  1  0  0  0  0
 51 50  1  0  0  0  0
  2  1  2  0  0  0  0
 51 85  1  6  0  0  0
 50 83  1  0  0  0  0
 50 84  1  0  0  0  0
 15 63  1  6  0  0  0
 53 87  1  1  0  0  0
 14 62  1  1  0  0  0
 54 88  1  0  0  0  0
 52 86  1  0  0  0  0
 47 81  1  1  0  0  0
 18 66  1  6  0  0  0
 20 67  1  6  0  0  0
 45 79  1  6  0  0  0
 43 77  1  6  0  0  0
 44 78  1  0  0  0  0
 46 80  1  0  0  0  0
 48 82  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 37 75  1  0  0  0  0
 34 73  1  0  0  0  0
 36 74  1  0  0  0  0
 39 76  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 31 72  1  0  0  0  0
 28 70  1  0  0  0  0
 30 71  1  0  0  0  0
  3 55  1  0  0  0  0
  4 56  1  0  0  0  0
  6 57  1  0  0  0  0
  7 58  1  0  0  0  0
 12 61  1  0  0  0  0
  9 59  1  0  0  0  0
 11 60  1  0  0  0  0
M  END

     RDKit          3D

 88 93  0  0  0  0  0  0  0  0999 V2000
    0.0158    2.0160    0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    2.3641    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    3.0885   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    3.4660   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    4.1525   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    5.3294   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526    6.0012   -2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    5.4831   -3.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3004    6.0925   -4.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    4.3071   -3.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    3.7984   -5.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    3.6342   -2.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    2.1225    1.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    1.4503    2.8945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4425   -0.0690    2.6411 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8084   -0.6651    3.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778   -1.9255    3.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   -1.7261    2.7559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8987   -1.8151    1.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -1.5284    0.5516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7134   -1.7469   -0.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -0.5862   -1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -0.3507   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -1.3011   -1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -0.8906   -1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950   -1.7787   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -3.0786   -1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -3.9945   -1.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -3.4889   -2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -4.7684   -2.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -2.6156   -2.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    0.7871   -2.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    1.7242   -2.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    2.8443   -3.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    3.8342   -4.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    4.9159   -4.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    3.7210   -3.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    2.5954   -2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718    2.5331   -2.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    1.5967   -2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    0.3932   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    0.1985   -1.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -2.4892    0.8592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4430   -2.0593    0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -2.5826    2.3629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1488   -1.3863    2.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -2.7822    3.1695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6871   -4.1005    2.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -0.6637    2.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -0.4939    3.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.9791    3.7964 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7296    1.1353    4.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    1.6831    4.0557 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7728    3.0855    4.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    3.2963   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684    3.2898    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    5.7373   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    6.9137   -2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613    6.8992   -4.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557    4.4341   -5.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    2.7096   -3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    1.8927    3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -0.2234    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.3777    4.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -2.5718    2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -0.7185    2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -0.4904    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    0.1241   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -1.4371   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029   -3.5701   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -5.1852   -2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -2.9665   -2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    2.9491   -4.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    5.5145   -4.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530    4.4871   -3.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    1.6879   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -3.4860    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -1.5631   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -3.4079    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519   -1.2350    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -2.6689    4.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -4.7328    3.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956   -1.0467    4.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927   -0.9619    3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    1.4690    2.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416    0.6284    5.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    1.3068    4.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    3.1513    4.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 32  1  0
 32 33  1  0
 19 20  1  0
 15 16  1  0
 35 37  2  0
 47 45  1  0
 37 38  1  0
 38 40  2  0
 49 15  1  0
 33 34  2  0
 34 35  1  0
 45 43  1  0
 23 24  1  0
 22 21  1  0
 20 43  1  0
 35 36  1  0
 14 13  1  0
 38 39  1  0
 20 21  1  0
 41 42  2  0
 24 25  2  0
 43 44  1  0
 25 26  1  0
 53 54  1  0
 26 27  2  0
 45 46  1  0
 27 29  1  0
 51 53  1  0
 29 31  2  0
 31 24  1  0
 47 48  1  0
 27 28  1  0
 51 52  1  0
 29 30  1  0
 18 17  1  0
 13  2  1  0
 17 16  1  0
  2  3  1  0
 50 49  1  0
  3  4  2  0
 53 14  1  0
  4  5  1  0
 33 40  1  0
  5  6  2  0
 47 18  1  0
  6  7  1  0
 40 41  1  0
  7  8  2  0
 15 14  1  0
  8 10  1  0
 41 22  1  0
 10 12  2  0
 12  5  1  0
 18 19  1  0
  8  9  1  0
 22 23  2  0
 10 11  1  0
 51 50  1  0
  2  1  2  0
 51 85  1  6
 50 83  1  0
 50 84  1  0
 15 63  1  6
 53 87  1  1
 14 62  1  1
 54 88  1  0
 52 86  1  0
 47 81  1  1
 18 66  1  6
 20 67  1  6
 45 79  1  6
 43 77  1  6
 44 78  1  0
 46 80  1  0
 48 82  1  0
 17 64  1  0
 17 65  1  0
 37 75  1  0
 34 73  1  0
 36 74  1  0
 39 76  1  0
 25 68  1  0
 26 69  1  0
 31 72  1  0
 28 70  1  0
 30 71  1  0
  3 55  1  0
  4 56  1  0
  6 57  1  0
  7 58  1  0
 12 61  1  0
  9 59  1  0
 11 60  1  0
M  END


  Mrv1652306192118193D          

 88 93  0  0  0  0            999 V2000
    0.0158    2.0160    0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    2.3641    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    3.0885   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    3.4660   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    4.1525   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    5.3294   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526    6.0012   -2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    5.4831   -3.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3004    6.0925   -4.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    4.3071   -3.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    3.7984   -5.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    3.6342   -2.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    2.1225    1.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    1.4503    2.8945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4425   -0.0690    2.6411 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8084   -0.6651    3.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778   -1.9255    3.4923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1594   -1.7261    2.7559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8987   -1.8151    1.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -1.5284    0.5516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7134   -1.7469   -0.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -0.5862   -1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -0.3507   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -1.3011   -1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -0.8906   -1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950   -1.7787   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -3.0786   -1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -3.9945   -1.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -3.4889   -2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -4.7684   -2.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -2.6156   -2.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    0.7871   -2.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    1.7242   -2.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    2.8443   -3.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    3.8342   -4.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    4.9159   -4.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    3.7210   -3.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    2.5954   -2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718    2.5331   -2.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    1.5967   -2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    0.3932   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    0.1985   -1.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -2.4892    0.8592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4430   -2.0593    0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -2.5826    2.3629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1488   -1.3863    2.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -2.7822    3.1695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6871   -4.1005    2.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -0.6637    2.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -0.4939    3.4693 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8823    0.9791    3.7964 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7296    1.1353    4.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    1.6831    4.0557 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7728    3.0855    4.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    3.2963   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684    3.2898    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    5.7373   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    6.9137   -2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613    6.8992   -4.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557    4.4341   -5.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    2.7096   -3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    1.8927    3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -0.2234    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.3777    4.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -2.5718    2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -0.7185    2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -0.4904    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    0.1241   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -1.4371   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029   -3.5701   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -5.1852   -2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -2.9665   -2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    2.9491   -4.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    5.5145   -4.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530    4.4871   -3.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    1.6879   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -3.4860    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -1.5631   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -3.4079    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519   -1.2350    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -2.6689    4.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -4.7328    3.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956   -1.0467    4.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927   -0.9619    3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    1.4690    2.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416    0.6284    5.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    1.3068    4.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    3.1513    4.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 20  1  0  0  0  0
 15 16  1  0  0  0  0
 35 37  2  0  0  0  0
 47 45  1  0  0  0  0
 37 38  1  0  0  0  0
 38 40  2  0  0  0  0
 49 15  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 45 43  1  0  0  0  0
 23 24  1  0  0  0  0
 22 21  1  0  0  0  0
 20 43  1  0  0  0  0
 35 36  1  0  0  0  0
 14 13  1  0  0  0  0
 38 39  1  0  0  0  0
 20 21  1  0  0  0  0
 41 42  2  0  0  0  0
 24 25  2  0  0  0  0
 43 44  1  0  0  0  0
 25 26  1  0  0  0  0
 53 54  1  0  0  0  0
 26 27  2  0  0  0  0
 45 46  1  0  0  0  0
 27 29  1  0  0  0  0
 51 53  1  0  0  0  0
 29 31  2  0  0  0  0
 31 24  1  0  0  0  0
 47 48  1  0  0  0  0
 27 28  1  0  0  0  0
 51 52  1  0  0  0  0
 29 30  1  0  0  0  0
 18 17  1  0  0  0  0
 13  2  1  0  0  0  0
 17 16  1  0  0  0  0
  2  3  1  0  0  0  0
 50 49  1  0  0  0  0
  3  4  2  0  0  0  0
 53 14  1  0  0  0  0
  4  5  1  0  0  0  0
 33 40  1  0  0  0  0
  5  6  2  0  0  0  0
 47 18  1  0  0  0  0
  6  7  1  0  0  0  0
 40 41  1  0  0  0  0
  7  8  2  0  0  0  0
 15 14  1  0  0  0  0
  8 10  1  0  0  0  0
 41 22  1  0  0  0  0
 10 12  2  0  0  0  0
 12  5  1  0  0  0  0
 18 19  1  0  0  0  0
  8  9  1  0  0  0  0
 22 23  2  0  0  0  0
 10 11  1  0  0  0  0
 51 50  1  0  0  0  0
  2  1  2  0  0  0  0
 51 85  1  6  0  0  0
 50 83  1  0  0  0  0
 50 84  1  0  0  0  0
 15 63  1  6  0  0  0
 53 87  1  1  0  0  0
 14 62  1  1  0  0  0
 54 88  1  0  0  0  0
 52 86  1  0  0  0  0
 47 81  1  1  0  0  0
 18 66  1  6  0  0  0
 20 67  1  6  0  0  0
 45 79  1  6  0  0  0
 43 77  1  6  0  0  0
 44 78  1  0  0  0  0
 46 80  1  0  0  0  0
 48 82  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 37 75  1  0  0  0  0
 34 73  1  0  0  0  0
 36 74  1  0  0  0  0
 39 76  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 31 72  1  0  0  0  0
 28 70  1  0  0  0  0
 30 71  1  0  0  0  0
  3 55  1  0  0  0  0
  4 56  1  0  0  0  0
  6 57  1  0  0  0  0
  7 58  1  0  0  0  0
 12 61  1  0  0  0  0
  9 59  1  0  0  0  0
 11 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024017

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C(O[H])C(O[H])=C4[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])=C(OC2=C1[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H34O19/c36-15-9-20(41)25-22(10-15)51-31(14-3-5-17(38)19(40)8-14)32(28(25)46)54-34-30(48)29(47)27(45)23(52-34)12-50-35-33(26(44)21(42)11-49-35)53-24(43)6-2-13-1-4-16(37)18(39)7-13/h1-10,21,23,26-27,29-30,33-42,44-45,47-48H,11-12H2/b6-2+/t21-,23+,26+,27-,29+,30+,33+,34-,35-/m0/s1

> <INCHI_KEY>
PVBWGKHXCFEXOO-GYOUGNDESA-N

> <FORMULA>
C35H34O19

> <MOLECULAR_WEIGHT>
758.638

> <EXACT_MASS>
758.169428875

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
71.70583106677508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-2-{[(2R,3R,4R,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxyoxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.1414240750000015

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.853573191828213

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.371772803809931

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6877867877973918

> <JCHEM_POLAR_SURFACE_AREA>
312.05

> <JCHEM_REFRACTIVITY>
179.25580000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S)-2-{[(2R,3R,4R,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxyoxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 93  0  0  0  0  0  0  0  0999 V2000
    0.0158    2.0160    0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    2.3641    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    3.0885   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    3.4660   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    4.1525   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    5.3294   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526    6.0012   -2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    5.4831   -3.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3004    6.0925   -4.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    4.3071   -3.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    3.7984   -5.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    3.6342   -2.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    2.1225    1.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    1.4503    2.8945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4425   -0.0690    2.6411 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8084   -0.6651    3.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778   -1.9255    3.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   -1.7261    2.7559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8987   -1.8151    1.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -1.5284    0.5516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7134   -1.7469   -0.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -0.5862   -1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -0.3507   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -1.3011   -1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -0.8906   -1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950   -1.7787   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -3.0786   -1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -3.9945   -1.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -3.4889   -2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -4.7684   -2.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -2.6156   -2.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    0.7871   -2.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    1.7242   -2.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    2.8443   -3.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    3.8342   -4.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    4.9159   -4.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    3.7210   -3.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    2.5954   -2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718    2.5331   -2.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    1.5967   -2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    0.3932   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    0.1985   -1.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -2.4892    0.8592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4430   -2.0593    0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -2.5826    2.3629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1488   -1.3863    2.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -2.7822    3.1695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6871   -4.1005    2.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -0.6637    2.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -0.4939    3.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.9791    3.7964 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7296    1.1353    4.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    1.6831    4.0557 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7728    3.0855    4.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    3.2963   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684    3.2898    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    5.7373   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    6.9137   -2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613    6.8992   -4.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557    4.4341   -5.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    2.7096   -3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    1.8927    3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -0.2234    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.3777    4.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -2.5718    2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -0.7185    2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -0.4904    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    0.1241   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -1.4371   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029   -3.5701   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -5.1852   -2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -2.9665   -2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    2.9491   -4.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    5.5145   -4.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530    4.4871   -3.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    1.6879   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -3.4860    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -1.5631   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -3.4079    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519   -1.2350    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -2.6689    4.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -4.7328    3.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956   -1.0467    4.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927   -0.9619    3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    1.4690    2.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416    0.6284    5.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    1.3068    4.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    3.1513    4.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 32  1  0
 32 33  1  0
 19 20  1  0
 15 16  1  0
 35 37  2  0
 47 45  1  0
 37 38  1  0
 38 40  2  0
 49 15  1  0
 33 34  2  0
 34 35  1  0
 45 43  1  0
 23 24  1  0
 22 21  1  0
 20 43  1  0
 35 36  1  0
 14 13  1  0
 38 39  1  0
 20 21  1  0
 41 42  2  0
 24 25  2  0
 43 44  1  0
 25 26  1  0
 53 54  1  0
 26 27  2  0
 45 46  1  0
 27 29  1  0
 51 53  1  0
 29 31  2  0
 31 24  1  0
 47 48  1  0
 27 28  1  0
 51 52  1  0
 29 30  1  0
 18 17  1  0
 13  2  1  0
 17 16  1  0
  2  3  1  0
 50 49  1  0
  3  4  2  0
 53 14  1  0
  4  5  1  0
 33 40  1  0
  5  6  2  0
 47 18  1  0
  6  7  1  0
 40 41  1  0
  7  8  2  0
 15 14  1  0
  8 10  1  0
 41 22  1  0
 10 12  2  0
 12  5  1  0
 18 19  1  0
  8  9  1  0
 22 23  2  0
 10 11  1  0
 51 50  1  0
  2  1  2  0
 51 85  1  6
 50 83  1  0
 50 84  1  0
 15 63  1  6
 53 87  1  1
 14 62  1  1
 54 88  1  0
 52 86  1  0
 47 81  1  1
 18 66  1  6
 20 67  1  6
 45 79  1  6
 43 77  1  6
 44 78  1  0
 46 80  1  0
 48 82  1  0
 17 64  1  0
 17 65  1  0
 37 75  1  0
 34 73  1  0
 36 74  1  0
 39 76  1  0
 25 68  1  0
 26 69  1  0
 31 72  1  0
 28 70  1  0
 30 71  1  0
  3 55  1  0
  4 56  1  0
  6 57  1  0
  7 58  1  0
 12 61  1  0
  9 59  1  0
 11 60  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  O   UNK     0       0.016   2.016   0.741  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.188   2.364   0.745  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.798   3.088  -0.386  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.084   3.466  -0.439  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.648   4.152  -1.604  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.390   5.329  -1.417  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.953   6.001  -2.508  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.777   5.483  -3.785  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.300   6.093  -4.891  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.056   4.307  -3.973  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.895   3.798  -5.230  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.496   3.634  -2.896  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.089   2.123   1.722  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.573   1.450   2.894  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.442  -0.069   2.641  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.808  -0.665   3.774  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.178  -1.926   3.492  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.159  -1.726   2.756  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.899  -1.815   1.345  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.047  -1.528   0.552  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.713  -1.747  -0.832  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.399  -0.586  -1.507  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.187  -0.351  -2.045  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.931  -1.301  -1.900  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.127  -0.891  -1.287  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.195  -1.779  -1.125  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.069  -3.079  -1.595  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.076  -3.994  -1.466  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.895  -3.489  -2.220  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.785  -4.768  -2.687  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.827  -2.616  -2.377  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.149   0.787  -2.762  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.825   1.724  -2.998  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.460   2.844  -3.746  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.405   3.834  -4.004  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.005   4.916  -4.731  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.710   3.721  -3.535  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.072   2.595  -2.799  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.372   2.533  -2.375  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.130   1.597  -2.528  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.482   0.393  -1.767  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.634   0.199  -1.384  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.216  -2.489   0.859  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.443  -2.059   0.231  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.487  -2.583   2.363  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.149  -1.386   2.800  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.202  -2.782   3.170  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.687  -4.101   2.965  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.727  -0.664   2.394  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.645  -0.494   3.469  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.882   0.979   3.796  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.730   1.135   4.942  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.547   1.683   4.056  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.773   3.086   4.268  0.00  0.00           O+0
HETATM   55  H   UNK     0       1.112   3.296  -1.200  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.768   3.290   0.388  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.526   5.737  -0.417  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.515   6.914  -2.339  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.761   6.899  -4.604  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.356   4.434  -5.814  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.954   2.710  -3.074  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.606   1.893   3.169  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.854  -0.223   1.735  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.001  -2.378   4.474  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.869  -2.572   2.939  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.539  -0.719   2.971  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.356  -0.490   0.733  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.230   0.124  -0.914  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.098  -1.437  -0.630  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.803  -3.570  -0.978  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.638  -5.185  -2.453  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.078  -2.966  -2.864  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.551   2.949  -4.130  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.762   5.515  -4.848  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.453   4.487  -3.734  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.498   1.688  -1.889  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.979  -3.486   0.468  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.199  -1.563  -0.581  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.185  -3.408   2.548  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.852  -1.235   2.132  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.412  -2.669   4.240  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.342  -4.733   3.312  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.296  -1.047   4.350  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.593  -0.962   3.181  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.394   1.469   2.960  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.342   0.628   5.678  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.112   1.307   4.990  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.607   3.151   4.773  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   13    3    1                                                  
CONECT    3    2    4   55                                                  
CONECT    4    3    5   56                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7   57                                                  
CONECT    7    6    8   58                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   59                                                       
CONECT   10    8   12   11                                                  
CONECT   11   10   60                                                       
CONECT   12   10    5   61                                                  
CONECT   13   14    2                                                       
CONECT   14   13   53   15   62                                             
CONECT   15   16   49   14   63                                             
CONECT   16   15   17                                                       
CONECT   17   18   16   64   65                                             
CONECT   18   17   47   19   66                                             
CONECT   19   20   18                                                       
CONECT   20   19   43   21   67                                             
CONECT   21   22   20                                                       
CONECT   22   21   41   23                                                  
CONECT   23   32   24   22                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   68                                                  
CONECT   26   25   27   69                                                  
CONECT   27   26   29   28                                                  
CONECT   28   27   70                                                       
CONECT   29   27   31   30                                                  
CONECT   30   29   71                                                       
CONECT   31   29   24   72                                                  
CONECT   32   23   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   73                                                  
CONECT   35   37   34   36                                                  
CONECT   36   35   74                                                       
CONECT   37   35   38   75                                                  
CONECT   38   37   40   39                                                  
CONECT   39   38   76                                                       
CONECT   40   38   33   41                                                  
CONECT   41   42   40   22                                                  
CONECT   42   41                                                            
CONECT   43   45   20   44   77                                             
CONECT   44   43   78                                                       
CONECT   45   47   43   46   79                                             
CONECT   46   45   80                                                       
CONECT   47   45   48   18   81                                             
CONECT   48   47   82                                                       
CONECT   49   15   50                                                       
CONECT   50   49   51   83   84                                             
CONECT   51   53   52   50   85                                             
CONECT   52   51   86                                                       
CONECT   53   54   51   14   87                                             
CONECT   54   53   88                                                       
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    9                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   20                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   28                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   34                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   39                                                            
CONECT   77   43                                                            
CONECT   78   44                                                            
CONECT   79   45                                                            
CONECT   80   46                                                            
CONECT   81   47                                                            
CONECT   82   48                                                            
CONECT   83   50                                                            
CONECT   84   50                                                            
CONECT   85   51                                                            
CONECT   86   52                                                            
CONECT   87   53                                                            
CONECT   88   54                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  186    0
END

RDKit          3D

88 93  0  0  0  0  0  0  0  0999 V2000
    0.0158    2.0160    0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    2.3641    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    3.0885   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    3.4660   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    4.1525   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    5.3294   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526    6.0012   -2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    5.4831   -3.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3004    6.0925   -4.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    4.3071   -3.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    3.7984   -5.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    3.6342   -2.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    2.1225    1.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    1.4503    2.8945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4425   -0.0690    2.6411 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8084   -0.6651    3.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778   -1.9255    3.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   -1.7261    2.7559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8987   -1.8151    1.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -1.5284    0.5516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7134   -1.7469   -0.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -0.5862   -1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -0.3507   -2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -1.3011   -1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -0.8906   -1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950   -1.7787   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -3.0786   -1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -3.9945   -1.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -3.4889   -2.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -4.7684   -2.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -2.6156   -2.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    0.7871   -2.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    1.7242   -2.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    2.8443   -3.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    3.8342   -4.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    4.9159   -4.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    3.7210   -3.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    2.5954   -2.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718    2.5331   -2.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    1.5967   -2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    0.3932   -1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6344    0.1985   -1.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -2.4892    0.8592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4430   -2.0593    0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -2.5826    2.3629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1488   -1.3863    2.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -2.7822    3.1695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6871   -4.1005    2.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -0.6637    2.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -0.4939    3.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.9791    3.7964 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7296    1.1353    4.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    1.6831    4.0557 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7728    3.0855    4.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    3.2963   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684    3.2898    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    5.7373   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    6.9137   -2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613    6.8992   -4.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557    4.4341   -5.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    2.7096   -3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    1.8927    3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -0.2234    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.3777    4.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -2.5718    2.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -0.7185    2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -0.4904    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    0.1241   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -1.4371   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029   -3.5701   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -5.1852   -2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -2.9665   -2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    2.9491   -4.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    5.5145   -4.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530    4.4871   -3.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    1.6879   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -3.4860    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -1.5631   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -3.4079    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519   -1.2350    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119   -2.6689    4.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -4.7328    3.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956   -1.0467    4.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927   -0.9619    3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    1.4690    2.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416    0.6284    5.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    1.3068    4.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    3.1513    4.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 32  1  0
 32 33  1  0
 19 20  1  0
 15 16  1  0
 35 37  2  0
 47 45  1  0
 37 38  1  0
 38 40  2  0
 49 15  1  0
 33 34  2  0
 34 35  1  0
 45 43  1  0
 23 24  1  0
 22 21  1  0
 20 43  1  0
 35 36  1  0
 14 13  1  0
 38 39  1  0
 20 21  1  0
 41 42  2  0
 24 25  2  0
 43 44  1  0
 25 26  1  0
 53 54  1  0
 26 27  2  0
 45 46  1  0
 27 29  1  0
 51 53  1  0
 29 31  2  0
 31 24  1  0
 47 48  1  0
 27 28  1  0
 51 52  1  0
 29 30  1  0
 18 17  1  0
 13  2  1  0
 17 16  1  0
  2  3  1  0
 50 49  1  0
  3  4  2  0
 53 14  1  0
  4  5  1  0
 33 40  1  0
  5  6  2  0
 47 18  1  0
  6  7  1  0
 40 41  1  0
  7  8  2  0
 15 14  1  0
  8 10  1  0
 41 22  1  0
 10 12  2  0
 12  5  1  0
 18 19  1  0
  8  9  1  0
 22 23  2  0
 10 11  1  0
 51 50  1  0
  2  1  2  0
 51 85  1  6
 50 83  1  0
 50 84  1  0
 15 63  1  6
 53 87  1  1
 14 62  1  1
 54 88  1  0
 52 86  1  0
 47 81  1  1
 18 66  1  6
 20 67  1  6
 45 79  1  6
 43 77  1  6
 44 78  1  0
 46 80  1  0
 48 82  1  0
 17 64  1  0
 17 65  1  0
 37 75  1  0
 34 73  1  0
 36 74  1  0
 39 76  1  0
 25 68  1  0
 26 69  1  0
 31 72  1  0
 28 70  1  0
 30 71  1  0
  3 55  1  0
  4 56  1  0
  6 57  1  0
  7 58  1  0
 12 61  1  0
  9 59  1  0
 11 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₄O₁₉

Average Mass

758.6380 Da

Monoisotopic Mass

758.16943 Da

IUPAC Name

(2S,3R,4R,5S)-2-{[(2R,3R,4R,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxyoxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

(2S,3R,4R,5S)-2-{[(2R,3R,4R,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxyoxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C(O[H])C(O[H])=C4[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])=C(OC2=C1[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C35H34O19/c36-15-9-20(41)25-22(10-15)51-31(14-3-5-17(38)19(40)8-14)32(28(25)46)54-34-30(48)29(47)27(45)23(52-34)12-50-35-33(26(44)21(42)11-49-35)53-24(43)6-2-13-1-4-16(37)18(39)7-13/h1-10,21,23,26-27,29-30,33-42,44-45,47-48H,11-12H2/b6-2+/t21-,23+,26+,27-,29+,30+,33+,34-,35-/m0/s1

InChI Key

PVBWGKHXCFEXOO-GYOUGNDESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Morina nepalensis var. alba	JEOL database	Teng, R., et al, Magn. Reson. Chem. 40, 415 (2002)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.96	ALOGPS
logP	1.14	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	312.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.26 m³·mol⁻¹	ChemAxon
Polarizability	71.71 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Teng, R., et al. (2002). Teng, R., et al, Magn. Reson. Chem. 40, 415 (2002). Mag. Reson. Chem..

Showing NP-Card for Monepalin A (NP0024017)

MOL for NP0024017 (Monepalin A)

3D MOL for NP0024017 (Monepalin A)

3D SDF for NP0024017 (Monepalin A)

3D-SDF for NP0024017 (Monepalin A)

PDB for NP0024017 (Monepalin A)

3D PDB for NP0024017 (Monepalin A)

SMILES for NP0024017 (Monepalin A)

INCHI for NP0024017 (Monepalin A)

Structure for NP0024017 (Monepalin A)

3D Structure for NP0024017 (Monepalin A)