NP-MRD: Showing NP-Card for (+)-ovafolinin B-9'-O-beta-D-glucopyranoside (NP0043311)

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Record Information

Version

1.0

Created at

2021-06-21 00:45:23 UTC

Updated at

2021-06-30 00:18:55 UTC

NP-MRD ID

NP0043311

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-ovafolinin B-9'-O-beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2332684 belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. (+)-ovafolinin B-9'-O-beta-D-glucopyranoside is found in Eurya japonica. It was first documented in 2013 (Kuo, L. -M. Y., et al.). Based on a literature review very few articles have been published on CHEMBL2332684.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102453D          

 77 81  0  0  0  0            999 V2000
    5.5728    3.1775   -2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379    3.4229   -2.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    2.3530   -1.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    1.1048   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    0.0735   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.2976   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    1.5759   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6728    3.8040   -1.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
    5.5728    3.1775   -2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379    3.4229   -2.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6801   -2.4590   -5.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927   -2.6224   -4.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152   -1.7888   -2.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -4.0270   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 28  1  0
  7  8  1  0
 28 26  1  0
  8  9  1  0
 26 27  1  0
 26 25  1  0
  5  6  1  0
 28 29  1  0
 12 13  1  0
 14 24  1  0
 29 30  1  0
  3  2  1  0
 31 30  1  0
 31 32  1  0
 10  7  1  0
  2  1  1  0
  7  6  2  0
 10 11  1  0
  3 10  2  0
 31 40  1  0
 32 33  1  0
 33 36  1  0
 36 38  1  0
 38 40  1  0
 13 21  2  0
 33 34  1  0
  5  4  2  0
 38 39  1  0
 21 19  1  0
 40 41  1  0
  4  3  1  0
 36 37  1  0
 19 16  2  0
 34 35  1  0
  5 27  1  0
 16 17  1  0
 16 15  1  0
 17 18  1  0
  6 12  1  0
 19 20  1  0
 15 14  2  0
 21 22  1  0
 14 13  1  0
 22 23  1  0
 25 24  1  0
  4 45  1  0
 12 50  1  6
 28 64  1  1
 26 61  1  1
 27 62  1  0
 27 63  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 11 49  1  0
 15 51  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 25 59  1  0
 25 60  1  0
 29 65  1  0
 29 66  1  0
 31 67  1  6
 33 68  1  6
 36 72  1  1
 38 74  1  6
 40 76  1  1
 34 69  1  0
 34 70  1  0
 39 75  1  0
 41 77  1  0
 37 73  1  0
 35 71  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 20 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
M  END


  Mrv1652306212102453D          

 77 81  0  0  0  0            999 V2000
    5.5728    3.1775   -2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379    3.4229   -2.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    2.3530   -1.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    1.1048   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    0.0735   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.2976   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    1.5759   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    1.7505   -0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    2.9022    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    2.5791   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728    3.8040   -1.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -0.8197   -0.1528 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5954   -0.6310    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -0.5504    2.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -0.2634    3.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -0.1302    4.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    0.1190    5.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    0.3695    6.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -0.2882    3.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931   -0.2282    3.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   -0.5248    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -0.7430    0.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129   -0.0445    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -0.7302    2.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -2.0735    1.6454 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0618   -2.2791    0.1242 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9288   -1.2677   -0.6406 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5985   -2.2344   -0.3563 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4724   -2.6972   -1.8228 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0902   -2.7503   -2.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -2.2691   -3.4992 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2713   -0.9199   -3.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -0.3971   -4.9602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6241    1.0113   -5.0220 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0216    0.9433   -4.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786   -0.3855   -5.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7361    0.0518   -6.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.7955   -5.0825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4746   -1.7524   -5.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884   -2.3535   -3.7087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1596   -3.7077   -3.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    2.3844   -3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201    2.9455   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    4.0949   -3.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458    0.8983   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    3.1458    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    3.7570   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    2.6889    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    4.2883   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -0.7706   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -0.1785    4.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    1.2368    6.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    0.6000    7.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -0.5181    6.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -0.0757    4.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -0.6218    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    0.9692    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    0.0468   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   -2.2842    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -2.7954    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596   -3.2836   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -1.6961   -1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -1.1193   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -2.9477    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745   -3.7110   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -2.0512   -2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -2.9230   -4.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639   -1.0234   -5.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    1.6763   -4.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137    1.4521   -6.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    0.5955   -3.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995    0.3047   -4.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -0.1299   -6.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801   -2.4590   -5.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927   -2.6224   -4.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152   -1.7888   -2.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -4.0270   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 28  1  0  0  0  0
  7  8  1  0  0  0  0
 28 26  1  0  0  0  0
  8  9  1  0  0  0  0
 26 27  1  0  0  0  0
 26 25  1  0  0  0  0
  5  6  1  0  0  0  0
 28 29  1  0  0  0  0
 12 13  1  0  0  0  0
 14 24  1  0  0  0  0
 29 30  1  0  0  0  0
  3  2  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  0  0  0  0
 10  7  1  0  0  0  0
  2  1  1  0  0  0  0
  7  6  2  0  0  0  0
 10 11  1  0  0  0  0
  3 10  2  0  0  0  0
 31 40  1  0  0  0  0
 32 33  1  0  0  0  0
 33 36  1  0  0  0  0
 36 38  1  0  0  0  0
 38 40  1  0  0  0  0
 13 21  2  0  0  0  0
 33 34  1  0  0  0  0
  5  4  2  0  0  0  0
 38 39  1  0  0  0  0
 21 19  1  0  0  0  0
 40 41  1  0  0  0  0
  4  3  1  0  0  0  0
 36 37  1  0  0  0  0
 19 16  2  0  0  0  0
 34 35  1  0  0  0  0
  5 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 15  1  0  0  0  0
 17 18  1  0  0  0  0
  6 12  1  0  0  0  0
 19 20  1  0  0  0  0
 15 14  2  0  0  0  0
 21 22  1  0  0  0  0
 14 13  1  0  0  0  0
 22 23  1  0  0  0  0
 25 24  1  0  0  0  0
  4 45  1  0  0  0  0
 12 50  1  6  0  0  0
 28 64  1  1  0  0  0
 26 61  1  1  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 11 49  1  0  0  0  0
 15 51  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 31 67  1  6  0  0  0
 33 68  1  6  0  0  0
 36 72  1  1  0  0  0
 38 74  1  6  0  0  0
 40 76  1  1  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 39 75  1  0  0  0  0
 41 77  1  0  0  0  0
 37 73  1  0  0  0  0
 35 71  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 20 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043311

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C2OC([H])([H])[C@]3([H])C([H])([H])C4=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C4[C@]([H])(C2=C1OC([H])([H])[H])[C@@]3([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O13/c1-35-15-6-11-5-12-9-39-14-7-16(36-2)23(32)27(38-4)20(14)19(18(11)26(37-3)22(15)31)13(12)10-40-28-25(34)24(33)21(30)17(8-29)41-28/h6-7,12-13,17,19,21,24-25,28-34H,5,8-10H2,1-4H3/t12-,13-,17+,19+,21+,24-,25+,28+/m0/s1

> <INCHI_KEY>
JBIWQUIUQWKNLC-VMRVLADFSA-N

> <FORMULA>
C28H36O13

> <MOLECULAR_WEIGHT>
580.583

> <EXACT_MASS>
580.215591219

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
57.83144630802892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1R,10R,18R)-4,15-dihydroxy-3,5,14,16-tetramethoxy-8-oxatetracyclo[8.7.1.0^{2,7}.0^{12,17}]octadeca-2,4,6,12,14,16-hexaen-18-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.05516596166666621

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.044627222172155

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.434716710455206

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108341181823

> <JCHEM_POLAR_SURFACE_AREA>
185.99

> <JCHEM_REFRACTIVITY>
141.41420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1R,10R,18R)-4,15-dihydroxy-3,5,14,16-tetramethoxy-8-oxatetracyclo[8.7.1.0^{2,7}.0^{12,17}]octadeca-2,4,6,12,14,16-hexaen-18-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
    5.5728    3.1775   -2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379    3.4229   -2.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    2.3530   -1.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    1.1048   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    0.0735   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.2976   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    1.5759   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    1.7505   -0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    2.9022    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    2.5791   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728    3.8040   -1.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -0.8197   -0.1528 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5954   -0.6310    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -0.5504    2.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -0.2634    3.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -0.1302    4.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    0.1190    5.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    0.3695    6.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -0.2882    3.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931   -0.2282    3.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   -0.5248    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -0.7430    0.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129   -0.0445    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -0.7302    2.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -2.0735    1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -2.2791    0.1242 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9288   -1.2677   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -2.2344   -0.3563 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4724   -2.6972   -1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -2.7503   -2.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -2.2691   -3.4992 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2713   -0.9199   -3.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -0.3971   -4.9602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6241    1.0113   -5.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    0.9433   -4.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786   -0.3855   -5.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7361    0.0518   -6.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.7955   -5.0825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4746   -1.7524   -5.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884   -2.3535   -3.7087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1596   -3.7077   -3.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    2.3844   -3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201    2.9455   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    4.0949   -3.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458    0.8983   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    3.1458    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    3.7570   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    2.6889    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    4.2883   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -0.7706   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -0.1785    4.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    1.2368    6.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    0.6000    7.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -0.5181    6.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -0.0757    4.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -0.6218    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    0.9692    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    0.0468   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   -2.2842    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -2.7954    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596   -3.2836   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -1.6961   -1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -1.1193   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -2.9477    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745   -3.7110   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -2.0512   -2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -2.9230   -4.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639   -1.0234   -5.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    1.6763   -4.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137    1.4521   -6.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    0.5955   -3.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995    0.3047   -4.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -0.1299   -6.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801   -2.4590   -5.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927   -2.6224   -4.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152   -1.7888   -2.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -4.0270   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 28  1  0
  7  8  1  0
 28 26  1  0
  8  9  1  0
 26 27  1  0
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  5  6  1  0
 28 29  1  0
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 13 21  2  0
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  5  4  2  0
 38 39  1  0
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  4  3  1  0
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 19 16  2  0
 34 35  1  0
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 16 17  1  0
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  6 12  1  0
 19 20  1  0
 15 14  2  0
 21 22  1  0
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 22 23  1  0
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  1 42  1  0
  1 43  1  0
  1 44  1  0
 11 49  1  0
 15 51  1  0
  9 46  1  0
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  9 48  1  0
 25 59  1  0
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 31 67  1  6
 33 68  1  6
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 38 74  1  6
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 34 69  1  0
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 37 73  1  0
 35 71  1  0
 18 52  1  0
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 23 56  1  0
 23 57  1  0
 23 58  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       5.573   3.178  -2.657  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.238   3.423  -2.230  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.553   2.353  -1.709  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.092   1.105  -1.409  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.281   0.074  -0.897  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.902   0.298  -0.682  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.369   1.576  -0.953  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.020   1.751  -0.761  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.291   2.902   0.021  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.192   2.579  -1.478  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.673   3.804  -1.821  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.995  -0.820  -0.153  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.595  -0.631   1.315  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.572  -0.550   2.322  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.244  -0.263   3.649  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.089  -0.130   4.013  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.555   0.119   5.281  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.426   0.370   6.282  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.086  -0.288   3.036  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.393  -0.228   3.457  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.763  -0.525   1.691  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.678  -0.743   0.692  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.913  -0.045   0.785  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.905  -0.730   2.058  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.171  -2.074   1.645  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.062  -2.279   0.124  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.929  -1.268  -0.641  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.599  -2.234  -0.356  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.472  -2.697  -1.823  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.090  -2.750  -2.175  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.167  -2.269  -3.499  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.271  -0.920  -3.642  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.025  -0.397  -4.960  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.624   1.011  -5.022  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.022   0.943  -4.720  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.479  -0.386  -5.262  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.736   0.052  -6.598  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.048  -1.796  -5.082  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.475  -1.752  -5.250  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.688  -2.353  -3.709  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.160  -3.708  -3.617  0.00  0.00           O+0
HETATM   42  H   UNK     0       5.610   2.384  -3.411  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.220   2.946  -1.805  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.949   4.095  -3.120  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.146   0.898  -1.570  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.490   3.146   0.750  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.499   3.757  -0.629  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.207   2.689   0.579  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.419   4.288  -2.224  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.090  -0.771  -0.768  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.052  -0.179   4.367  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.043   1.237   6.024  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.099   0.600   7.213  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.042  -0.518   6.458  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.344  -0.076   4.421  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.635  -0.622   1.369  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.796   0.969   1.181  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.315   0.047  -0.229  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.203  -2.284   1.952  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.546  -2.795   2.190  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.460  -3.284  -0.075  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.188  -1.696  -1.618  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.876  -1.119  -0.106  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.008  -2.948   0.238  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.875  -3.711  -1.930  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.041  -2.051  -2.499  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.364  -2.923  -4.204  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.564  -1.023  -5.683  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.161   1.676  -4.286  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.514   1.452  -6.017  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.060   0.596  -3.807  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.000   0.305  -4.587  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.687  -0.130  -6.747  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.680  -2.459  -5.875  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.793  -2.622  -4.933  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.215  -1.789  -2.929  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.829  -4.027  -2.752  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1                                                       
CONECT    3    2   10    4                                                  
CONECT    4    5    3   45                                                  
CONECT    5    6    4   27                                                  
CONECT    6    5    7   12                                                  
CONECT    7    8   10    6                                                  
CONECT    8    7    9                                                       
CONECT    9    8   46   47   48                                             
CONECT   10    7   11    3                                                  
CONECT   11   10   49                                                       
CONECT   12   28   13    6   50                                             
CONECT   13   12   21   14                                                  
CONECT   14   24   15   13                                                  
CONECT   15   16   14   51                                                  
CONECT   16   19   17   15                                                  
CONECT   17   16   18                                                       
CONECT   18   17   52   53   54                                             
CONECT   19   21   16   20                                                  
CONECT   20   19   55                                                       
CONECT   21   13   19   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   56   57   58                                             
CONECT   24   14   25                                                       
CONECT   25   26   24   59   60                                             
CONECT   26   28   27   25   61                                             
CONECT   27   26    5   62   63                                             
CONECT   28   12   26   29   64                                             
CONECT   29   28   30   65   66                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   40   67                                             
CONECT   32   31   33                                                       
CONECT   33   32   36   34   68                                             
CONECT   34   33   35   69   70                                             
CONECT   35   34   71                                                       
CONECT   36   33   38   37   72                                             
CONECT   37   36   73                                                       
CONECT   38   36   40   39   74                                             
CONECT   39   38   75                                                       
CONECT   40   31   38   41   76                                             
CONECT   41   40   77                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    4                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   15                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   20                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   31                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
    5.5728    3.1775   -2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379    3.4229   -2.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    2.3530   -1.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    1.1048   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    0.0735   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.2976   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    1.5759   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    1.7505   -0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    2.9022    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    2.5791   -1.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728    3.8040   -1.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -0.8197   -0.1528 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5954   -0.6310    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -0.5504    2.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -0.2634    3.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -0.1302    4.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    0.1190    5.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    0.3695    6.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -0.2882    3.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931   -0.2282    3.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   -0.5248    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -0.7430    0.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129   -0.0445    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -0.7302    2.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -2.0735    1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -2.2791    0.1242 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9288   -1.2677   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -2.2344   -0.3563 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4724   -2.6972   -1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -2.7503   -2.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -2.2691   -3.4992 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2713   -0.9199   -3.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -0.3971   -4.9602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6241    1.0113   -5.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    0.9433   -4.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786   -0.3855   -5.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7361    0.0518   -6.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.7955   -5.0825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4746   -1.7524   -5.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884   -2.3535   -3.7087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1596   -3.7077   -3.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    2.3844   -3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201    2.9455   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    4.0949   -3.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458    0.8983   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    3.1458    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    3.7570   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    2.6889    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    4.2883   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -0.7706   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -0.1785    4.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    1.2368    6.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    0.6000    7.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -0.5181    6.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -0.0757    4.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -0.6218    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    0.9692    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    0.0468   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   -2.2842    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -2.7954    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596   -3.2836   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -1.6961   -1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -1.1193   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -2.9477    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745   -3.7110   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -2.0512   -2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -2.9230   -4.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639   -1.0234   -5.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    1.6763   -4.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137    1.4521   -6.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    0.5955   -3.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995    0.3047   -4.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -0.1299   -6.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801   -2.4590   -5.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927   -2.6224   -4.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152   -1.7888   -2.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -4.0270   -2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 28  1  0
  7  8  1  0
 28 26  1  0
  8  9  1  0
 26 27  1  0
 26 25  1  0
  5  6  1  0
 28 29  1  0
 12 13  1  0
 14 24  1  0
 29 30  1  0
  3  2  1  0
 31 30  1  0
 31 32  1  0
 10  7  1  0
  2  1  1  0
  7  6  2  0
 10 11  1  0
  3 10  2  0
 31 40  1  0
 32 33  1  0
 33 36  1  0
 36 38  1  0
 38 40  1  0
 13 21  2  0
 33 34  1  0
  5  4  2  0
 38 39  1  0
 21 19  1  0
 40 41  1  0
  4  3  1  0
 36 37  1  0
 19 16  2  0
 34 35  1  0
  5 27  1  0
 16 17  1  0
 16 15  1  0
 17 18  1  0
  6 12  1  0
 19 20  1  0
 15 14  2  0
 21 22  1  0
 14 13  1  0
 22 23  1  0
 25 24  1  0
  4 45  1  0
 12 50  1  6
 28 64  1  1
 26 61  1  1
 27 62  1  0
 27 63  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 11 49  1  0
 15 51  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 25 59  1  0
 25 60  1  0
 29 65  1  0
 29 66  1  0
 31 67  1  6
 33 68  1  6
 36 72  1  1
 38 74  1  6
 40 76  1  1
 34 69  1  0
 34 70  1  0
 39 75  1  0
 41 77  1  0
 37 73  1  0
 35 71  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 20 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₁₃

Average Mass

580.5830 Da

Monoisotopic Mass

580.21559 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(1R,10R,18R)-4,15-dihydroxy-3,5,14,16-tetramethoxy-8-oxatetracyclo[8.7.1.0^{2,7}.0^{12,17}]octadeca-2,4,6,12,14,16-hexaen-18-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-{[(1R,10R,18R)-4,15-dihydroxy-3,5,14,16-tetramethoxy-8-oxatetracyclo[8.7.1.0^{2,7}.0^{12,17}]octadeca-2,4,6,12,14,16-hexaen-18-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C2OC([H])([H])[C@]3([H])C([H])([H])C4=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C4[C@]([H])(C2=C1OC([H])([H])[H])[C@@]3([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C28H36O13/c1-35-15-6-11-5-12-9-39-14-7-16(36-2)23(32)27(38-4)20(14)19(18(11)26(37-3)22(15)31)13(12)10-40-28-25(34)24(33)21(30)17(8-29)41-28/h6-7,12-13,17,19,21,24-25,28-34H,5,8-10H2,1-4H3/t12-,13-,17+,19+,21+,24-,25+,28+/m0/s1

InChI Key

JBIWQUIUQWKNLC-VMRVLADFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eurya japonica	JEOL database	Kuo, L. -M. Y., et al, J. Nat. Prod. 76, 580 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
1-aryltetralin lignan
Hexose monosaccharide
Benzoxepine
Glycosyl compound
O-glycosyl compound
Tetralin
Anisole
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Secondary alcohol
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.73	ALOGPS
logP	0.055	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	185.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	141.41 m³·mol⁻¹	ChemAxon
Polarizability	57.83 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29417363

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71664934

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kuo, L. -M. Y., et al. (2013). Kuo, L. -M. Y., et al, J. Nat. Prod. 76, 580 (2013). J. Nat. Prod..

Showing NP-Card for (+)-ovafolinin B-9'-O-beta-D-glucopyranoside (NP0043311)

MOL for NP0043311 ((+)-ovafolinin B-9'-O-beta-D-glucopyranoside)

3D MOL for NP0043311 ((+)-ovafolinin B-9'-O-beta-D-glucopyranoside)

3D SDF for NP0043311 ((+)-ovafolinin B-9'-O-beta-D-glucopyranoside)

3D-SDF for NP0043311 ((+)-ovafolinin B-9'-O-beta-D-glucopyranoside)

PDB for NP0043311 ((+)-ovafolinin B-9'-O-beta-D-glucopyranoside)

3D PDB for NP0043311 ((+)-ovafolinin B-9'-O-beta-D-glucopyranoside)

SMILES for NP0043311 ((+)-ovafolinin B-9'-O-beta-D-glucopyranoside)

INCHI for NP0043311 ((+)-ovafolinin B-9'-O-beta-D-glucopyranoside)

Structure for NP0043311 ((+)-ovafolinin B-9'-O-beta-D-glucopyranoside)

3D Structure for NP0043311 ((+)-ovafolinin B-9'-O-beta-D-glucopyranoside)