NP-MRD: Showing NP-Card for labadoside (NP0031362)

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Record Information

Version

2.0

Created at

2021-06-19 22:27:50 UTC

Updated at

2021-06-29 23:59:53 UTC

NP-MRD ID

NP0031362

Secondary Accession Numbers

None

Natural Product Identification

Common Name

labadoside

Provided By

JEOL Database JEOL Logo

Description

Labadoside 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. Labadoside has been detected, but not quantified in, herbs and spices. This could make labadoside a potential biomarker for the consumption of these foods. labadoside is found in Rumex patientia. labadoside was first documented in 2001 (Demirezer, O., et al.). Based on a literature review very few articles have been published on Labadoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100273D          

 96101  0  0  0  0            999 V2000
   -0.3016   -6.2967   -1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -5.2636   -1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -5.4925   -2.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -3.9195   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -2.7667   -2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349   -2.8928   -3.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -1.4956   -1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -0.2550   -2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    0.3368   -2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -0.2486   -2.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    1.5196   -3.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794    2.2099   -3.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873    2.4075   -5.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    2.5785   -2.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    2.0948   -3.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    3.2477   -4.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    1.5279   -3.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.0776   -3.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    3.2326   -4.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    4.3617   -3.9344 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5368    5.1943   -3.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    6.3864   -3.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5121    7.1338   -2.8127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3036    8.3686   -2.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    7.2555   -3.7497 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2440    8.4044   -2.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    6.4308   -4.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0186    7.1821   -4.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    5.1141   -4.7268 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9830    4.3448   -4.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    1.4577   -3.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    0.2974   -2.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -0.2444   -2.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.3344   -2.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -1.3943   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8786   -0.0104    2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8057   -3.5398    4.0977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1842   -3.0260    5.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5117   -4.4919    7.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4299   -6.4969    5.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5819   -0.1181   -2.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -1.3272   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1261    3.4685   -5.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145    2.0541   -5.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5341    3.6033   -4.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    4.0545   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    6.1254   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    6.5170   -2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891    7.3396   -3.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    8.7269   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    7.6180   -4.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    8.7681   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0561    8.0681   -4.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    5.3046   -5.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3626    1.8793   -4.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109   -0.1928   -2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -1.1583   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6962   -1.0403    3.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -2.9479    3.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384   -2.4085    6.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -2.9431    7.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424   -1.3667    7.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140   -1.9182    9.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -5.0734    7.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135   -3.8517    8.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4705   -4.8242    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 37  1  0  0  0  0
  2  3  2  0  0  0  0
 46 43  1  0  0  0  0
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M  END

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
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   -1.3550   -5.2636   -1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3349   -2.8928   -3.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202100273D          

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 44 88  1  0  0  0  0
 43 86  1  6  0  0  0
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 38 84  1  0  0  0  0
 37 83  1  0  0  0  0
 36 82  1  0  0  0  0
 54 96  1  0  0  0  0
  6 58  1  0  0  0  0
  6 59  1  0  0  0  0
  6 60  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
 28 76  1  0  0  0  0
 20 68  1  1  0  0  0
 25 73  1  6  0  0  0
 26 74  1  0  0  0  0
 27 75  1  1  0  0  0
 29 77  1  6  0  0  0
 30 78  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 22 69  1  1  0  0  0
 24 72  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 16 67  1  0  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
 10 63  1  0  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 13 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031362

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)C([H])([H])[H])C(=C(C2=C([H])C([H])=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C12)C1=C2C([H])=C([H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C2=C(O[H])C(C(=O)C([H])([H])[H])=C1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H42O16/c1-13-23(15(3)41)31(45)27-17(7-5-9-19(27)51-37-35(49)33(47)29(43)21(11-39)53-37)25(13)26-14(2)24(16(4)42)32(46)28-18(26)8-6-10-20(28)52-38-36(50)34(48)30(44)22(12-40)54-38/h5-10,21-22,29-30,33-40,43-50H,11-12H2,1-4H3/t21-,22-,29-,30-,33+,34+,35-,36-,37-,38-/m1/s1

> <INCHI_KEY>
IPWCRHGLKMYWOK-MRAPYLISSA-N

> <FORMULA>
C38H42O16

> <MOLECULAR_WEIGHT>
754.7305

> <EXACT_MASS>
754.247285296

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
76.41854789112286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3'-acetyl-4,4'-dihydroxy-2,2'-dimethyl-5,5'-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-[1,1'-binaphthalene]-3-yl]ethan-1-one

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.2911650340000014

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.785832487455648

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.105891948337757

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64839535021713

> <JCHEM_POLAR_SURFACE_AREA>
273.35999999999996

> <JCHEM_REFRACTIVITY>
187.19500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3'-acetyl-4,4'-dihydroxy-2,2'-dimethyl-5,5'-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-[1,1'-binaphthalene]-3-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
   -0.3016   -6.2967   -1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -5.2636   -1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -5.4925   -2.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -3.9195   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -2.7667   -2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349   -2.8928   -3.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -1.4956   -1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -0.2550   -2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    0.3368   -2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -0.2486   -2.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    1.5196   -3.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794    2.2099   -3.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873    2.4075   -5.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    2.5785   -2.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    2.0948   -3.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    3.2477   -4.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    1.5279   -3.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.0776   -3.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    3.2326   -4.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    4.3617   -3.9344 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5368    5.1943   -3.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    6.3864   -3.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5121    7.1338   -2.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    8.3686   -2.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2440    8.4044   -2.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    6.4308   -4.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0186    7.1821   -4.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9830    4.3448   -4.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2702   -0.2444   -2.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.3344   -2.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3089   -2.4026    7.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -2.4167    8.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5117   -4.4919    7.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -5.1131    5.5109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4299   -6.4969    5.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -5.0094    4.3141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8520   -5.5325    3.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -2.5674    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -3.8202    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   -5.0040    0.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7223   -7.0693   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5819   -0.1181   -2.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -1.3272   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5506    1.8333   -5.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2027    6.1254   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    6.5170   -2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891    7.3396   -3.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4364    7.6180   -4.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    8.7681   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    6.2338   -3.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561    8.0681   -4.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    5.3046   -5.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    4.9584   -5.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    1.8793   -4.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109   -0.1928   -2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -1.1583   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    0.7886    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    0.9748    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -1.0403    3.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -2.9479    3.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0424   -1.3667    7.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140   -1.9182    9.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -5.0734    7.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135   -3.8517    8.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126   -4.6516    5.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3138   -5.6266    4.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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 33 34  2  0
  7  5  1  0
 17 18  2  0
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  4 53  1  0
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 53 54  1  0
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  9 11  1  0
 11 15  2  0
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  5  6  1  0
 15 16  1  0
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  9 10  1  0
  4  2  1  0
 11 12  1  0
 48 46  1  0
 12 13  1  0
  2  1  1  0
 12 14  2  0
  8  7  1  0
 41 40  1  0
 43 44  1  0
 22 23  1  0
 20 19  1  0
 49 93  1  0
 41 85  1  6
 46 90  1  1
 47 91  1  0
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 44 87  1  0
 44 88  1  0
 43 86  1  6
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 37 83  1  0
 36 82  1  0
 54 96  1  0
  6 58  1  0
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  6 60  1  0
  1 55  1  0
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 28 76  1  0
 20 68  1  1
 25 73  1  6
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 23 70  1  0
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 32 80  1  0
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 13 64  1  0
 13 65  1  0
 13 66  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      -0.302  -6.297  -1.602  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.355  -5.264  -1.907  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.288  -5.492  -2.675  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.225  -3.920  -1.281  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.225  -2.767  -2.084  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.335  -2.893  -3.588  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.176  -1.496  -1.452  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.220  -0.255  -2.287  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.474   0.337  -2.592  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.769  -0.249  -2.072  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.493   1.520  -3.349  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.779   2.210  -3.621  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.187   2.408  -5.057  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.481   2.579  -2.681  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.304   2.095  -3.818  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.428   3.248  -4.559  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.032   1.528  -3.536  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.213   2.078  -3.965  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.240   3.233  -4.714  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.689   4.362  -3.934  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.537   5.194  -3.749  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.814   6.386  -3.011  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.512   7.134  -2.813  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.304   8.369  -2.132  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.846   7.255  -3.750  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.244   8.404  -2.993  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.104   6.431  -4.025  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.019   7.182  -4.841  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.775   5.114  -4.727  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.983   4.345  -4.835  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.437   1.458  -3.708  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.466   0.297  -2.960  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.270  -0.244  -2.490  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.003   0.334  -2.764  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.083  -1.394  -0.021  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.004  -0.137   0.630  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.879  -0.010   2.011  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.838  -1.146   2.796  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.954  -2.406   2.202  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.881  -3.533   2.990  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.806  -3.540   4.098  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.184  -3.026   5.282  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.061  -3.034   6.414  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.309  -2.403   7.595  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.109  -2.417   8.774  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.526  -4.464   6.750  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.512  -4.492   7.788  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.145  -5.113   5.511  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.430  -6.497   5.767  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.206  -5.009   4.314  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.852  -5.532   3.144  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.060  -2.567   0.784  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.151  -3.820   0.118  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.194  -5.004   0.816  0.00  0.00           O+0
HETATM   55  H   UNK     0       0.034  -6.745  -2.542  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.722  -7.069  -0.954  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.571  -5.848  -1.120  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.924  -2.030  -4.118  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.385  -3.006  -3.877  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.762  -3.750  -3.956  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.582  -0.118  -2.794  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.707  -1.327  -1.906  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.043   0.234  -1.129  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.126   3.469  -5.311  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.215   2.054  -5.184  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.551   1.833  -5.735  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.534   3.603  -4.732  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.075   4.054  -2.952  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.203   6.125  -2.017  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.205   6.517  -2.230  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.989   7.340  -3.777  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.191   8.727  -1.937  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.436   7.618  -4.700  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.424   8.768  -2.588  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.643   6.234  -3.089  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.056   8.068  -4.424  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.432   5.305  -5.751  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.637   4.958  -5.228  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.363   1.879  -4.093  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.411  -0.193  -2.742  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.347  -1.158  -1.902  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.027   0.789   0.056  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.799   0.975   2.462  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.696  -1.040   3.867  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.699  -2.948   3.847  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.938  -2.409   6.204  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.377  -2.943   7.794  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.042  -1.367   7.357  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.614  -1.918   9.451  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.679  -5.073   7.090  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.213  -3.852   8.473  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.113  -4.652   5.276  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.896  -6.503   6.629  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.314  -5.627   4.478  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.227  -6.395   3.422  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.470  -4.824   1.737  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    3    4    1                                                  
CONECT    3    2                                                            
CONECT    4    5   53    2                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5   58   59   60                                             
CONECT    7   35    5    8                                                  
CONECT    8   34    9    7                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9   61   62   63                                             
CONECT   11    9   15   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   64   65   66                                             
CONECT   14   12                                                            
CONECT   15   17   11   16                                                  
CONECT   16   15   67                                                       
CONECT   17   18   34   15                                                  
CONECT   18   17   31   19                                                  
CONECT   19   18   20                                                       
CONECT   20   29   21   19   68                                             
CONECT   21   22   20                                                       
CONECT   22   25   21   23   69                                             
CONECT   23   24   22   70   71                                             
CONECT   24   23   72                                                       
CONECT   25   27   22   26   73                                             
CONECT   26   25   74                                                       
CONECT   27   29   25   28   75                                             
CONECT   28   27   76                                                       
CONECT   29   20   27   30   77                                             
CONECT   30   29   78                                                       
CONECT   31   32   18   79                                                  
CONECT   32   31   33   80                                                  
CONECT   33   32   34   81                                                  
CONECT   34   33   17    8                                                  
CONECT   35   36   52    7                                                  
CONECT   36   37   35   82                                                  
CONECT   37   38   36   83                                                  
CONECT   38   37   39   84                                                  
CONECT   39   52   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41   42   50   40   85                                             
CONECT   42   43   41                                                       
CONECT   43   46   42   44   86                                             
CONECT   44   45   43   87   88                                             
CONECT   45   44   89                                                       
CONECT   46   43   47   48   90                                             
CONECT   47   46   91                                                       
CONECT   48   49   50   46   92                                             
CONECT   49   48   93                                                       
CONECT   50   51   41   48   94                                             
CONECT   51   50   95                                                       
CONECT   52   39   35   53                                                  
CONECT   53   52    4   54                                                  
CONECT   54   53   96                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   16                                                            
CONECT   68   20                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   41                                                            
CONECT   86   43                                                            
CONECT   87   44                                                            
CONECT   88   44                                                            
CONECT   89   45                                                            
CONECT   90   46                                                            
CONECT   91   47                                                            
CONECT   92   48                                                            
CONECT   93   49                                                            
CONECT   94   50                                                            
CONECT   95   51                                                            
CONECT   96   54                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  202    0
END

RDKit          3D

96101  0  0  0  0  0  0  0  0999 V2000
   -0.3016   -6.2967   -1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -5.2636   -1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -5.4925   -2.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -3.9195   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -2.7667   -2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349   -2.8928   -3.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -1.4956   -1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -0.2550   -2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    0.3368   -2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -0.2486   -2.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    1.5196   -3.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794    2.2099   -3.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873    2.4075   -5.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    2.5785   -2.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    2.0948   -3.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    3.2477   -4.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    1.5279   -3.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.0776   -3.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    3.2326   -4.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    4.3617   -3.9344 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5368    5.1943   -3.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    6.3864   -3.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5121    7.1338   -2.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    8.3686   -2.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    7.2555   -3.7497 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2440    8.4044   -2.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    6.4308   -4.0253 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0186    7.1821   -4.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    5.1141   -4.7268 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9830    4.3448   -4.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    1.4577   -3.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    0.2974   -2.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -0.2444   -2.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.3344   -2.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -1.3943   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -0.1368    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -0.0104    2.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384   -1.1462    2.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -2.4058    2.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -3.5329    2.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -3.5398    4.0977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1842   -3.0260    5.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605   -3.0345    6.4140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3089   -2.4026    7.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -2.4167    8.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -4.4642    6.7500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5117   -4.4919    7.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -5.1131    5.5109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4299   -6.4969    5.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -5.0094    4.3141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8520   -5.5325    3.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -2.5674    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -3.8202    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   -5.0040    0.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -6.7455   -2.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -7.0693   -0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -5.8480   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237   -2.0299   -4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -3.0055   -3.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -3.7504   -3.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819   -0.1181   -2.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -1.3272   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    0.2338   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    3.4685   -5.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145    2.0541   -5.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    1.8333   -5.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341    3.6033   -4.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    4.0545   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    6.1254   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    6.5170   -2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891    7.3396   -3.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    8.7269   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    7.6180   -4.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    8.7681   -2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    6.2338   -3.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561    8.0681   -4.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    5.3046   -5.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    4.9584   -5.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    1.8793   -4.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109   -0.1928   -2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -1.1583   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    0.7886    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    0.9748    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -1.0403    3.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -2.9479    3.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384   -2.4085    6.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -2.9431    7.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424   -1.3667    7.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140   -1.9182    9.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -5.0734    7.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135   -3.8517    8.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126   -4.6516    5.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956   -6.5035    6.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -5.6266    4.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266   -6.3948    3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705   -4.8242    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 37  1  0
  2  3  2  0
 46 43  1  0
 37 36  2  0
 36 35  1  0
 43 42  1  0
 52 39  1  0
 39 38  2  0
 52 35  1  0
 42 41  1  0
 46 47  1  0
 48 49  1  0
 50 51  1  0
 20 29  1  0
 29 27  1  0
 27 25  1  0
 25 22  1  0
 22 21  1  0
 21 20  1  0
 25 26  1  0
 27 28  1  0
 29 30  1  0
 23 24  1  0
 52 53  2  0
 31 32  2  0
 35  7  2  0
 32 33  1  0
 33 34  2  0
  7  5  1  0
 17 18  2  0
 18 31  1  0
 17 34  1  0
  5  4  2  0
  4 53  1  0
 39 40  1  0
 44 45  1  0
 53 54  1  0
 41 50  1  0
 17 15  1  0
 34  8  1  0
  8  9  2  0
  9 11  1  0
 11 15  2  0
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  5  6  1  0
 15 16  1  0
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  9 10  1  0
  4  2  1  0
 11 12  1  0
 48 46  1  0
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  2  1  1  0
 12 14  2  0
  8  7  1  0
 41 40  1  0
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  6 58  1  0
  6 59  1  0
  6 60  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
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 10 62  1  0
 10 63  1  0
 13 64  1  0
 13 65  1  0
 13 66  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂O₁₆

Average Mass

754.7305 Da

Monoisotopic Mass

754.24729 Da

IUPAC Name

1-[3'-acetyl-4,4'-dihydroxy-2,2'-dimethyl-5,5'-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-[1,1'-binaphthalene]-3-yl]ethan-1-one

Traditional Name

1-[3'-acetyl-4,4'-dihydroxy-2,2'-dimethyl-5,5'-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-[1,1'-binaphthalene]-3-yl]ethanone

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)C([H])([H])[H])C(=C(C2=C([H])C([H])=C([H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C12)C1=C2C([H])=C([H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C2=C(O[H])C(C(=O)C([H])([H])[H])=C1C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C38H42O16/c1-13-23(15(3)41)31(45)27-17(7-5-9-19(27)51-37-35(49)33(47)29(43)21(11-39)53-37)25(13)26-14(2)24(16(4)42)32(46)28-18(26)8-6-10-20(28)52-38-36(50)34(48)30(44)22(12-40)54-38/h5-10,21-22,29-30,33-40,43-50H,11-12H2,1-4H3/t21-,22-,29-,30-,33+,34+,35-,36-,37-,38-/m1/s1

InChI Key

IPWCRHGLKMYWOK-MRAPYLISSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, NULL, 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
Rumex patientia	JEOL database	Demirezer, O., et al, Phytochemistry 56, 399 (2001)

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

Not Available

Substituents

Not Available

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	1.05	ALOGPS
logP	1.29	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	273.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	187.2 m³·mol⁻¹	ChemAxon
Polarizability	76.42 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0036397

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015276

KNApSAcK ID

C00051182

Chemspider ID

30777161

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101093581

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Demirezer, O., et al. (2001). Demirezer, O., et al, Phytochemistry 56, 399 (2001) . Phytochem..

Showing NP-Card for labadoside (NP0031362)

MOL for NP0031362 (labadoside)

3D MOL for NP0031362 (labadoside)

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3D-SDF for NP0031362 (labadoside)

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Structure for NP0031362 (labadoside)

3D Structure for NP0031362 (labadoside)