NP-MRD: Showing NP-Card for (-)-4-methoxy-8'-acetyl olivil-4-O-alpha-arabinopyronosyl-(1-6)-beta-gluc+ (NP0037576)

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Record Information

Version

2.0

Created at

2021-06-20 20:28:09 UTC

Updated at

2021-06-30 00:09:50 UTC

NP-MRD ID

NP0037576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-4-methoxy-8'-acetyl olivil-4-O-alpha-arabinopyronosyl-(1-6)-beta-gluc+

Provided By

JEOL Database JEOL Logo

Description

(-)-4-methoxy-8'-acetyl olivil-4-O-alpha-arabinopyronosyl-(1-6)-beta-gluc+ is found in Urtica triangularis. (-)-4-methoxy-8'-acetyl olivil-4-O-alpha-arabinopyronosyl-(1-6)-beta-gluc+ was first documented in 2008 (Yan, X.-G.,et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122283D          

 97101  0  0  0  0            999 V2000
   -4.3143   -6.7182    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834   -5.3232    0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -4.8195    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -5.5528    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -5.0069    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -3.7121    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -3.0805    1.1158 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9528   -4.0775    1.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -3.9375    0.7869 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1253   -2.5330    0.1443 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6958   -1.5148    1.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5286   -0.0330    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851    0.7584    1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    2.1227    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572    2.6999    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266    4.0384    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437    4.2187   -0.4893 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5764    4.1855    0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331    4.3768   -0.4209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8207    4.1581    0.5247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8814    2.7586    0.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    2.4841    2.0022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0485    3.0143    3.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    2.2093    3.6349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4562    0.8533    4.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4918   -0.1620    3.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    0.4849    3.5292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9798   -0.9401    3.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    0.9494    2.0745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1185    0.5589    1.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    5.7824   -1.0304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8014    6.0112   -1.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    5.9429   -1.9176 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6628    7.2935   -2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    5.6002   -1.1543 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9891    5.6424   -2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    1.9490   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744    2.6384   -1.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    1.8610   -2.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    0.5833   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -2.4888   -1.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -2.9197   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442   -2.7443   -2.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7618   -3.3871   -0.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5105   -2.9796    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -3.5083    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -2.6102    1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1299   -2.9369    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0141   -4.0983    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -1.7427    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -1.6771    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.3171    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949    2.7306    2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    3.4445   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    3.6121   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    4.7466    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    4.4392    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337    2.9749    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610    2.7453    4.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    2.1011    2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    0.8608    5.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -1.0008    3.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    0.9450    4.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -1.1830    2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    0.4247    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546    0.7727    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    6.5442   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164    6.8368   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    5.3130   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    7.3804   -2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    6.3697   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    5.1483   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    1.1300   -2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135    1.3741   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    2.5408   -3.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -0.0253   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056   -1.6888   -2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583   -3.3497   -3.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857   -3.0762   -2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -3.1803   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -0.4001    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960   -1.3307   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -1.3677   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -1.9675    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794   -3.1349   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768   -3.7630    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390   -2.0634    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 10 45  1  0  0  0  0
  6  5  2  0  0  0  0
 31 33  1  0  0  0  0
  5  4  1  0  0  0  0
 33 35  1  0  0  0  0
  4  3  2  0  0  0  0
 35 17  1  0  0  0  0
  3 49  1  0  0  0  0
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 49 48  2  0  0  0  0
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  7  8  1  0  0  0  0
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M  END

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
   -4.3143   -6.7182    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834   -5.3232    0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -4.8195    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3479   -3.7121    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1253   -2.5330    0.1443 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6958   -1.5148    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -0.0330    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7069    2.1227    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572    2.6999    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7618   -3.3871   -0.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -2.4822   -0.1527 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9663   -1.1781   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654   -0.6932   -1.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202122283D          

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 45 90  1  6  0  0  0
  7 57  1  1  0  0  0
  9 58  1  0  0  0  0
  9 59  1  0  0  0  0
 14 63  1  0  0  0  0
 13 62  1  0  0  0  0
 40 86  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
  5 56  1  0  0  0  0
  4 55  1  0  0  0  0
 48 94  1  0  0  0  0
 51 95  1  0  0  0  0
 51 96  1  0  0  0  0
 51 97  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
 46 91  1  0  0  0  0
 46 92  1  0  0  0  0
 47 93  1  0  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
 39 85  1  0  0  0  0
 43 87  1  0  0  0  0
 43 88  1  0  0  0  0
 43 89  1  0  0  0  0
 26 72  1  0  0  0  0
 28 74  1  0  0  0  0
 27 73  1  1  0  0  0
 25 71  1  1  0  0  0
 22 68  1  6  0  0  0
 29 75  1  6  0  0  0
 30 76  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])[C@]([H])(OC([H])([H])[C@]1(OC(=O)C([H])([H])[H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H])C1=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O17/c1-16(36)51-34(15-48-31(19(34)12-35)18-6-8-21(43-2)24(10-18)45-4)11-17-5-7-22(23(9-17)44-3)49-33-30(42)28(40)27(39)25(50-33)14-47-32-29(41)26(38)20(37)13-46-32/h5-10,19-20,25-33,35,37-42H,11-15H2,1-4H3/t19-,20+,25+,26+,27+,28-,29-,30+,31-,32+,33+,34-/m1/s1

> <INCHI_KEY>
ODQHTHOHVYQPNR-KNMIEEASSA-N

> <FORMULA>
C34H46O17

> <MOLECULAR_WEIGHT>
726.725

> <EXACT_MASS>
726.273500021

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.38236169349445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)-3-[(3-methoxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-3-yl acetate

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-1.3365058996666663

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.456629235915766

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.922359457573318

> <JCHEM_PKA_STRONGEST_BASIC>
-2.676041071104782

> <JCHEM_POLAR_SURFACE_AREA>
241.74999999999994

> <JCHEM_REFRACTIVITY>
170.51290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)-3-[(3-methoxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
   -4.3143   -6.7182    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834   -5.3232    0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -4.8195    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -5.5528    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -5.0069    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -3.7121    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -3.0805    1.1158 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9528   -4.0775    1.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -3.9375    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -2.5330    0.1443 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6958   -1.5148    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -0.0330    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851    0.7584    1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    2.1227    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572    2.6999    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266    4.0384    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437    4.2187   -0.4893 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5764    4.1855    0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331    4.3768   -0.4209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8207    4.1581    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    2.7586    0.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    2.4841    2.0022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0485    3.0143    3.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    2.2093    3.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    0.8533    4.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4918   -0.1620    3.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    0.4849    3.5292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9798   -0.9401    3.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    0.9494    2.0745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1185    0.5589    1.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    5.7824   -1.0304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8014    6.0112   -1.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    5.9429   -1.9176 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6628    7.2935   -2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    5.6002   -1.1543 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9891    5.6424   -2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    1.9490   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744    2.6384   -1.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    1.8610   -2.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    0.5833   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -2.4888   -1.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6442   -2.7443   -2.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7618   -3.3871   -0.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -2.4822   -0.1527 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9663   -1.1781   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654   -0.6932   -1.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -2.9796    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -3.5083    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -2.6102    1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1299   -2.9369    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -7.3082    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -6.9827   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3821   -6.9574    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -6.5645   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9433   -2.3361    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -4.7309    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -4.0983    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -1.7427    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -1.6771    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.3171    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949    2.7306    2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    3.4445   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    3.6121   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    4.7466    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    4.4392    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4610    2.7453    4.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    2.1011    2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    0.8608    5.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -1.0008    3.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    0.9450    4.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -1.1830    2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    0.4247    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546    0.7727    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    6.5442   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164    6.8368   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    5.3130   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    7.3804   -2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    6.3697   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    5.1483   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    1.1300   -2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9712    2.5408   -3.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -0.0253   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056   -1.6888   -2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583   -3.3497   -3.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857   -3.0762   -2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -3.1803   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -0.4001    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960   -1.3307   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -1.3677   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -1.9675    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794   -3.1349   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768   -3.7630    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390   -2.0634    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
 10 45  1  0
  6  5  2  0
 31 33  1  0
  5  4  1  0
 33 35  1  0
  4  3  2  0
 35 17  1  0
  3 49  1  0
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  3  2  1  0
 45  7  1  0
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  7  8  1  0
 50 51  1  0
  8  9  1  0
  2  1  1  0
  9 10  1  0
 10 41  1  6
 19 31  1  0
 45 46  1  0
 46 47  1  0
 15 16  1  0
 37 15  2  0
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 17 16  1  0
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 15 14  1  0
 41 42  1  0
 42 43  1  0
 14 13  2  0
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 35 36  1  0
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 12 40  2  0
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 20 21  1  0
 27 29  1  0
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 22 23  1  0
 23 24  1  0
 24 25  1  0
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 19 20  1  0
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 17 64  1  6
 20 66  1  0
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 19 65  1  6
 35 81  1  1
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 33 79  1  6
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  7 57  1  1
  9 58  1  0
  9 59  1  0
 14 63  1  0
 13 62  1  0
 40 86  1  0
 11 60  1  0
 11 61  1  0
  5 56  1  0
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 48 94  1  0
 51 95  1  0
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 51 97  1  0
  1 52  1  0
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  1 54  1  0
 46 91  1  0
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 39 83  1  0
 39 84  1  0
 39 85  1  0
 43 87  1  0
 43 88  1  0
 43 89  1  0
 26 72  1  0
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 27 73  1  1
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 22 68  1  6
 29 75  1  6
 30 76  1  0
 24 69  1  0
 24 70  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.314  -6.718   0.026  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.183  -5.323   0.268  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.926  -4.819   0.464  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.762  -5.553   0.185  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.492  -5.007   0.398  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.348  -3.712   0.899  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.008  -3.080   1.116  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.953  -4.077   1.561  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.158  -3.938   0.787  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.125  -2.533   0.144  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.696  -1.515   1.181  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.529  -0.033   0.932  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.885   0.758   1.898  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.707   2.123   1.687  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.157   2.700   0.504  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.927   4.038   0.313  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.744   4.219  -0.489  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.576   4.186   0.335  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.633   4.377  -0.421  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.821   4.158   0.525  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.881   2.759   0.837  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.660   2.484   2.002  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.049   3.014   3.183  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.961   2.209   3.635  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.456   0.853   4.143  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.492  -0.162   3.818  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.813   0.485   3.529  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.980  -0.940   3.624  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.862   0.949   2.075  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.119   0.559   1.494  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.631   5.782  -1.030  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.801   6.011  -1.819  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.608   5.943  -1.918  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.663   7.293  -2.406  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.886   5.600  -1.154  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.989   5.642  -2.077  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.846   1.949  -0.456  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.274   2.638  -1.562  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.770   1.861  -2.644  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.038   0.583  -0.225  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.832  -2.489  -1.121  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.119  -2.920  -1.186  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.644  -2.744  -2.578  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.762  -3.387  -0.259  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.613  -2.482  -0.153  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.966  -1.178  -0.600  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.565  -0.693  -1.797  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.510  -2.980   1.170  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.795  -3.508   0.951  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.778  -2.610   1.279  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.130  -2.937   0.995  0.00  0.00           C+0
HETATM   52  H   UNK     0      -3.841  -7.308   0.818  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.918  -6.983  -0.959  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.382  -6.957   0.028  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.806  -6.564  -0.205  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.387  -5.610   0.179  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.943  -2.336   1.919  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.169  -4.731   0.030  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.014  -4.098   1.449  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.271  -1.743   2.168  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.775  -1.677   1.298  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.500   0.317   2.816  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.195   2.731   2.428  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.675   3.445  -1.268  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.681   3.612  -1.208  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.678   4.747   1.438  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.768   4.439   0.053  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.634   2.975   1.888  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.461   2.745   4.449  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.221   2.101   2.834  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.545   0.861   5.236  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.990  -1.001   3.936  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.634   0.945   4.092  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.629  -1.183   2.928  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.093   0.425   1.494  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.055   0.773   0.544  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.615   6.544  -0.241  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.616   6.837  -2.312  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.516   5.313  -2.812  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.553   7.380  -2.805  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.087   6.370  -0.399  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.718   5.148  -1.646  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.028   1.130  -2.983  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.713   1.374  -2.378  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.971   2.541  -3.478  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.569  -0.025  -0.946  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.606  -1.689  -2.858  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.058  -3.350  -3.273  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.686  -3.076  -2.616  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.453  -3.180  -0.992  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.012  -0.400   0.163  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.096  -1.331  -0.818  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.432  -1.368  -2.484  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.426  -1.968   1.561  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.279  -3.135  -0.071  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.477  -3.763   1.623  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.739  -2.063   1.249  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    3    1                                                       
CONECT    3    4   49    2                                                  
CONECT    4    5    3   55                                                  
CONECT    5    6    4   56                                                  
CONECT    6    7    5   48                                                  
CONECT    7    6   45    8   57                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   58   59                                             
CONECT   10   45    9   41   11                                             
CONECT   11   12   10   60   61                                             
CONECT   12   13   40   11                                                  
CONECT   13   14   12   62                                                  
CONECT   14   15   13   63                                                  
CONECT   15   16   37   14                                                  
CONECT   16   15   17                                                       
CONECT   17   35   18   16   64                                             
CONECT   18   17   19                                                       
CONECT   19   18   31   20   65                                             
CONECT   20   21   19   66   67                                             
CONECT   21   20   22                                                       
CONECT   22   29   23   21   68                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   69   70                                             
CONECT   25   24   27   26   71                                             
CONECT   26   25   72                                                       
CONECT   27   29   25   28   73                                             
CONECT   28   27   74                                                       
CONECT   29   27   22   30   75                                             
CONECT   30   29   76                                                       
CONECT   31   33   19   32   77                                             
CONECT   32   31   78                                                       
CONECT   33   31   35   34   79                                             
CONECT   34   33   80                                                       
CONECT   35   33   17   36   81                                             
CONECT   36   35   82                                                       
CONECT   37   15   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   83   84   85                                             
CONECT   40   12   37   86                                                  
CONECT   41   10   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   87   88   89                                             
CONECT   44   42                                                            
CONECT   45   10    7   46   90                                             
CONECT   46   45   47   91   92                                             
CONECT   47   46   93                                                       
CONECT   48   49    6   94                                                  
CONECT   49    3   48   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   95   96   97                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    7                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   17                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   22                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
CONECT   85   39                                                            
CONECT   86   40                                                            
CONECT   87   43                                                            
CONECT   88   43                                                            
CONECT   89   43                                                            
CONECT   90   45                                                            
CONECT   91   46                                                            
CONECT   92   46                                                            
CONECT   93   47                                                            
CONECT   94   48                                                            
CONECT   95   51                                                            
CONECT   96   51                                                            
CONECT   97   51                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  202    0
END

RDKit          3D

97101  0  0  0  0  0  0  0  0999 V2000
   -4.3143   -6.7182    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834   -5.3232    0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -4.8195    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -5.5528    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -5.0069    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -3.7121    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -3.0805    1.1158 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9528   -4.0775    1.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -3.9375    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -2.5330    0.1443 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6958   -1.5148    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286   -0.0330    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851    0.7584    1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    2.1227    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572    2.6999    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266    4.0384    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437    4.2187   -0.4893 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5764    4.1855    0.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331    4.3768   -0.4209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8207    4.1581    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    2.7586    0.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    2.4841    2.0022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0485    3.0143    3.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    2.2093    3.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    0.8533    4.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4918   -0.1620    3.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    0.4849    3.5292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9798   -0.9401    3.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    0.9494    2.0745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1185    0.5589    1.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    5.7824   -1.0304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8014    6.0112   -1.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    5.9429   -1.9176 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6628    7.2935   -2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    5.6002   -1.1543 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9891    5.6424   -2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    1.9490   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744    2.6384   -1.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    1.8610   -2.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    0.5833   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -2.4888   -1.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -2.9197   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442   -2.7443   -2.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7618   -3.3871   -0.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -2.4822   -0.1527 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9663   -1.1781   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654   -0.6932   -1.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -2.9796    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -3.5083    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -2.6102    1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1299   -2.9369    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -7.3082    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -6.9827   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3821   -6.9574    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -6.5645   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -5.6101    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -2.3361    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687   -4.7309    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -4.0983    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -1.7427    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -1.6771    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.3171    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949    2.7306    2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    3.4445   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    3.6121   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    4.7466    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677    4.4392    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337    2.9749    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610    2.7453    4.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    2.1011    2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    0.8608    5.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -1.0008    3.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    0.9450    4.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -1.1830    2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    0.4247    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546    0.7727    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    6.5442   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164    6.8368   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160    5.3130   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    7.3804   -2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    6.3697   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    5.1483   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    1.1300   -2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135    1.3741   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    2.5408   -3.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -0.0253   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056   -1.6888   -2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583   -3.3497   -3.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857   -3.0762   -2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -3.1803   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -0.4001    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960   -1.3307   -0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -1.3677   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -1.9675    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794   -3.1349   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768   -3.7630    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390   -2.0634    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
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  6  5  2  0
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 24 70  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₆O₁₇

Average Mass

726.7250 Da

Monoisotopic Mass

726.27350 Da

IUPAC Name

(3S,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)-3-[(3-methoxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])[C@]([H])(OC([H])([H])[C@]1(OC(=O)C([H])([H])[H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H])C1=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C34H46O17/c1-16(36)51-34(15-48-31(19(34)12-35)18-6-8-21(43-2)24(10-18)45-4)11-17-5-7-22(23(9-17)44-3)49-33-30(42)28(40)27(39)25(50-33)14-47-32-29(41)26(38)20(37)13-46-32/h5-10,19-20,25-33,35,37-42H,11-15H2,1-4H3/t19-,20+,25+,26+,27+,28-,29-,30+,31-,32+,33+,34-/m1/s1

InChI Key

ODQHTHOHVYQPNR-KNMIEEASSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Urtica triangularis	JEOL database	Yan, X.-G.,et al, Chem. Pharm. Bull. 56, 1463 (2008)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.29	ALOGPS
logP	-1.3	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	241.75 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	170.51 m³·mol⁻¹	ChemAxon
Polarizability	72.38 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

Not Available

References

General References

Yan, X.-G.,et al. (2008). Yan, X.-G.,et al, Chem. Pharm. Bull. 56, 1463 (2008). Chem. Pharm. Bull..

Showing NP-Card for (-)-4-methoxy-8'-acetyl olivil-4-O-alpha-arabinopyronosyl-(1-6)-beta-gluc+ (NP0037576)

MOL for NP0037576 ((-)-4-methoxy-8'-acetyl olivil-4-O-alpha-arabinopyronosyl-(1-6)-beta-gluc+)

3D MOL for NP0037576 ((-)-4-methoxy-8'-acetyl olivil-4-O-alpha-arabinopyronosyl-(1-6)-beta-gluc+)

3D SDF for NP0037576 ((-)-4-methoxy-8'-acetyl olivil-4-O-alpha-arabinopyronosyl-(1-6)-beta-gluc+)

3D-SDF for NP0037576 ((-)-4-methoxy-8'-acetyl olivil-4-O-alpha-arabinopyronosyl-(1-6)-beta-gluc+)

PDB for NP0037576 ((-)-4-methoxy-8'-acetyl olivil-4-O-alpha-arabinopyronosyl-(1-6)-beta-gluc+)

3D PDB for NP0037576 ((-)-4-methoxy-8'-acetyl olivil-4-O-alpha-arabinopyronosyl-(1-6)-beta-gluc+)

SMILES for NP0037576 ((-)-4-methoxy-8'-acetyl olivil-4-O-alpha-arabinopyronosyl-(1-6)-beta-gluc+)

INCHI for NP0037576 ((-)-4-methoxy-8'-acetyl olivil-4-O-alpha-arabinopyronosyl-(1-6)-beta-gluc+)

Structure for NP0037576 ((-)-4-methoxy-8'-acetyl olivil-4-O-alpha-arabinopyronosyl-(1-6)-beta-gluc+)

3D Structure for NP0037576 ((-)-4-methoxy-8'-acetyl olivil-4-O-alpha-arabinopyronosyl-(1-6)-beta-gluc+)