NP-MRD: Showing NP-Card for teucrioside (NP0030829)

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Record Information

Version

2.0

Created at

2021-06-19 22:04:59 UTC

Updated at

2021-06-29 23:59:03 UTC

NP-MRD ID

NP0030829

Secondary Accession Numbers

None

Natural Product Identification

Common Name

teucrioside

Provided By

JEOL Database JEOL Logo

Description

Teucrioside belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. teucrioside is found in Carex distachya, Scutellaria salviifolia, Stachys lanata, Stachys sieboldii and Teucrium chamaedrys L.. teucrioside was first documented in 2003 (PMID: 12895549). Based on a literature review a small amount of articles have been published on Teucrioside (PMID: 26264529) (PMID: 22769437) (PMID: 21843624) (PMID: 19402188).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100053D          

 97101  0  0  0  0            999 V2000
    1.3657    4.1368   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    2.6672   -0.5253 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9198    2.2103    0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    0.8306    0.9290 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5879   -0.0364   -0.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -0.1348   -0.0551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3162   -1.2600    0.8941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0163   -0.9490    2.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -1.4956    0.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1597   -2.5887    1.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357   -2.9780    1.5847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4610   -1.9567    2.2494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8852   -2.4459    2.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7632   -2.2198    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7900   -3.8715    2.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0832   -4.3110    4.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3400   -3.1576    3.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729   -1.7948   -0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634   -0.7035   -1.4769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4270   -1.0813   -2.8506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8255   -1.3567   -2.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -0.4444   -1.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0264    0.6936   -2.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637    0.4139   -3.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -0.6634   -4.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975    1.6286   -4.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    1.5742   -5.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993    2.7049   -5.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    3.3975   -6.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    4.4844   -6.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3743   -0.6058    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4246   -1.6740    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8188   -0.5202    3.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523   -1.4046    5.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9264    1.0205    5.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600    1.0495    6.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -0.1714    5.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8949    2.5062   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
    1.3657    4.1368   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    2.6672   -0.5253 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6930    0.3825    5.9727 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6961   -0.6437    5.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202100053D          

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 53 97  1  0  0  0  0
 52 96  1  1  0  0  0
  4 58  1  1  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  2 57  1  6  0  0  0
 39 84  1  1  0  0  0
 50 94  1  6  0  0  0
 51 95  1  0  0  0  0
 14 67  1  0  0  0  0
 15 68  1  0  0  0  0
 20 71  1  0  0  0  0
 12 65  1  0  0  0  0
 12 66  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
 19 70  1  0  0  0  0
 17 69  1  0  0  0  0
  9 62  1  1  0  0  0
 25 76  1  6  0  0  0
  6 59  1  1  0  0  0
  7 60  1  6  0  0  0
  8 61  1  0  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 22 72  1  1  0  0  0
 33 80  1  0  0  0  0
 32 79  1  0  0  0  0
 38 83  1  0  0  0  0
 30 78  1  0  0  0  0
 29 77  1  0  0  0  0
 37 82  1  0  0  0  0
 35 81  1  0  0  0  0
 24 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030829

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+/t14-,21-,22+,24-,25+,26+,27+,28+,29+,30+,31+,32-,33+,34-/m0/s1

> <INCHI_KEY>
UDHCHDJLZGYDDM-JPCQEIDESA-N

> <FORMULA>
C34H44O19

> <MOLECULAR_WEIGHT>
756.707

> <EXACT_MASS>
756.247679197

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
75.44839239413216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-0.32107534333333354

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.64309781252275

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.01017756257783

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979285956

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
174.8539

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
    1.3657    4.1368   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    2.6672   -0.5253 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9198    2.2103    0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    0.8306    0.9290 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5879   -0.0364   -0.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -0.1348   -0.0551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3162   -1.2600    0.8941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0163   -0.9490    2.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -1.4956    0.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1597   -2.5887    1.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357   -2.9780    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4610   -1.9567    2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8852   -2.4459    2.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7632   -2.2198    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0804   -2.6882    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5151   -3.3875    2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7900   -3.8715    2.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6487   -3.6191    3.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0832   -4.3110    4.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3400   -3.1576    3.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729   -1.7948   -0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634   -0.7035   -1.4769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4270   -1.0813   -2.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255   -1.3567   -2.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -0.4444   -1.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0264    0.6936   -2.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637    0.4139   -3.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -0.6634   -4.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975    1.6286   -4.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    1.5742   -5.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993    2.7049   -5.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    3.3975   -6.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    4.4844   -6.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    4.8669   -5.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    5.9358   -6.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    4.1751   -4.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    4.5900   -3.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229    3.0875   -4.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086    0.4939    1.1776 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0975    1.1661    2.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    0.3162    3.5087 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8453   -0.1660    3.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -1.0338    4.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -0.2446    6.2104 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3572    0.7859    6.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    0.3825    5.9727 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6961   -0.6437    5.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200    1.1682    4.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0763    1.5548    4.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    0.9772   -0.0115 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8623    0.7986    0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    2.4667   -0.2711 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0138    2.8898   -1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    4.5493   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    4.2576   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    4.7333    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    2.1183   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727    0.6940    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661    0.8334    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -2.1786    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235   -1.6676    2.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743   -0.6058    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980   -3.9295    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436   -3.1915    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946   -1.7239    3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364   -1.0015    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4246   -1.6740    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7395   -2.4988    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2695   -3.6286    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0159   -4.5251    4.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6851   -3.3553    4.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    0.1866   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517   -1.9857   -3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -0.2695   -3.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848   -2.0566   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109   -1.3379   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    2.5246   -3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    0.6772   -5.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    3.1074   -7.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    5.0328   -7.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    6.0060   -5.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    4.0492   -2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    2.5268   -3.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -0.5901    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -0.5202    3.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523   -1.4046    5.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251   -1.8915    4.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -0.9141    7.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    1.0205    5.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600    1.0495    6.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -0.1714    5.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315    2.0875    4.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400    1.9848    3.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085    0.4006   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021   -0.1332    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289    3.0562    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    2.5062   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 13  1  0
 42 43  1  0
 13 12  1  0
 43 44  1  0
 12 11  1  0
 41 40  1  0
 11 10  1  0
 18 19  1  0
 52 50  1  0
 16 17  1  0
 50 39  1  0
 39  4  1  0
  4  3  1  0
  3  2  1  0
  2 52  1  0
 50 51  1  0
  9  7  1  0
  7  6  1  0
  6 25  1  0
 25 22  1  0
 22 21  1  0
 21  9  1  0
 25 26  1  0
  6  5  1  0
  7  8  1  0
  4  5  1  0
 36 34  2  0
 46 47  1  0
 34 33  1  0
 33 32  2  0
 13 14  2  0
 32 31  1  0
 44 46  1  0
 31 38  2  0
 38 36  1  0
 14 15  1  0
 31 30  1  0
 46 48  1  0
 30 29  2  0
 15 16  2  0
 29 27  1  0
 27 26  1  0
 48 41  1  0
 36 37  1  0
 16 18  1  0
 34 35  1  0
 41 42  1  0
 27 28  2  0
 18 20  2  0
 23 24  1  0
 44 45  1  0
 48 49  1  0
 52 53  1  0
  2  1  1  0
 39 40  1  0
  9 10  1  0
 22 23  1  0
 49 93  1  0
 45 89  1  0
 44 88  1  1
 41 85  1  6
 43 86  1  0
 43 87  1  0
 48 92  1  1
 46 90  1  1
 47 91  1  0
 53 97  1  0
 52 96  1  1
  4 58  1  1
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  6
 39 84  1  1
 50 94  1  6
 51 95  1  0
 14 67  1  0
 15 68  1  0
 20 71  1  0
 12 65  1  0
 12 66  1  0
 11 63  1  0
 11 64  1  0
 19 70  1  0
 17 69  1  0
  9 62  1  1
 25 76  1  6
  6 59  1  1
  7 60  1  6
  8 61  1  0
 23 73  1  0
 23 74  1  0
 22 72  1  1
 33 80  1  0
 32 79  1  0
 38 83  1  0
 30 78  1  0
 29 77  1  0
 37 82  1  0
 35 81  1  0
 24 75  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       1.366   4.137  -0.749  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.704   2.667  -0.525  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.920   2.210   0.580  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.115   0.831   0.929  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.588  -0.036  -0.087  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.859  -0.135  -0.055  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.316  -1.260   0.894  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.016  -0.949   2.262  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.834  -1.496   0.755  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.160  -2.589   1.623  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.536  -2.978   1.585  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.461  -1.957   2.249  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.885  -2.446   2.312  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.763  -2.220   1.237  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.080  -2.688   1.279  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.515  -3.388   2.398  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.790  -3.872   2.498  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.649  -3.619   3.462  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.083  -4.311   4.557  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.340  -3.158   3.430  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.173  -1.795  -0.591  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.863  -0.704  -1.477  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.427  -1.081  -2.851  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.825  -1.357  -2.719  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.350  -0.444  -1.490  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.026   0.694  -2.313  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.564   0.414  -3.557  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.605  -0.663  -4.123  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.098   1.629  -4.056  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.915   1.574  -5.118  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.799   2.705  -5.400  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.754   3.397  -6.614  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.610   4.484  -6.829  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.499   4.867  -5.830  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.322   5.936  -6.040  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.555   4.175  -4.626  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.431   4.590  -3.660  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.723   3.087  -4.416  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.609   0.494   1.178  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.098   1.166   2.356  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.144   0.316   3.509  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.845  -0.166   3.832  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.873  -1.034   4.974  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.315  -0.245   6.210  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.357   0.786   6.484  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.693   0.383   5.973  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.696  -0.644   5.921  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.720   1.168   4.659  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.076   1.555   4.370  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.450   0.977  -0.012  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.862   0.799   0.211  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.202   2.467  -0.271  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.014   2.890  -1.383  0.00  0.00           O+0
HETATM   54  H   UNK     0       1.897   4.549  -1.611  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.290   4.258  -0.916  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.615   4.733   0.136  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.401   2.118  -1.423  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.573   0.694   1.865  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.266   0.833   0.266  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.764  -2.179   0.659  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.424  -1.668   2.786  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.374  -0.606   1.099  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.598  -3.930   2.126  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.844  -3.192   0.554  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.095  -1.724   3.257  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.436  -1.002   1.712  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.425  -1.674   0.358  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.739  -2.499   0.438  0.00  0.00           H+0
HETATM   69  H   UNK     0     -11.270  -3.629   1.688  0.00  0.00           H+0
HETATM   70  H   UNK     0     -10.016  -4.525   4.355  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.685  -3.355   4.274  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.406   0.187  -1.130  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.952  -1.986  -3.244  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.315  -0.270  -3.574  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.885  -2.057  -2.041  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.811  -1.338  -1.835  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.005   2.525  -3.454  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.040   0.677  -5.718  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.053   3.107  -7.392  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.579   5.033  -7.765  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.843   6.006  -5.215  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.270   4.049  -2.855  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.784   2.527  -3.491  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.749  -0.590   1.277  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.819  -0.520   3.281  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.852  -1.405   5.111  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.525  -1.892   4.773  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.346  -0.914   7.077  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.926   1.020   5.639  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.960   1.050   6.801  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.518  -0.171   5.670  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.131   2.087   4.767  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.040   1.985   3.491  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.208   0.401  -0.913  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.002  -0.133   0.457  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.529   3.056   0.594  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.895   2.506  -1.173  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    3   52    1   57                                             
CONECT    3    4    2                                                       
CONECT    4   39    3    5   58                                             
CONECT    5    6    4                                                       
CONECT    6    7   25    5   59                                             
CONECT    7    9    6    8   60                                             
CONECT    8    7   61                                                       
CONECT    9    7   21   10   62                                             
CONECT   10   11    9                                                       
CONECT   11   12   10   63   64                                             
CONECT   12   13   11   65   66                                             
CONECT   13   20   12   14                                                  
CONECT   14   13   15   67                                                  
CONECT   15   14   16   68                                                  
CONECT   16   17   15   18                                                  
CONECT   17   16   69                                                       
CONECT   18   19   16   20                                                  
CONECT   19   18   70                                                       
CONECT   20   13   18   71                                                  
CONECT   21   22    9                                                       
CONECT   22   25   21   23   72                                             
CONECT   23   24   22   73   74                                             
CONECT   24   23   75                                                       
CONECT   25    6   22   26   76                                             
CONECT   26   25   27                                                       
CONECT   27   29   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30   27   77                                                  
CONECT   30   31   29   78                                                  
CONECT   31   32   38   30                                                  
CONECT   32   33   31   79                                                  
CONECT   33   34   32   80                                                  
CONECT   34   36   33   35                                                  
CONECT   35   34   81                                                       
CONECT   36   34   38   37                                                  
CONECT   37   36   82                                                       
CONECT   38   31   36   83                                                  
CONECT   39   50    4   40   84                                             
CONECT   40   41   39                                                       
CONECT   41   40   48   42   85                                             
CONECT   42   43   41                                                       
CONECT   43   42   44   86   87                                             
CONECT   44   43   46   45   88                                             
CONECT   45   44   89                                                       
CONECT   46   47   44   48   90                                             
CONECT   47   46   91                                                       
CONECT   48   46   41   49   92                                             
CONECT   49   48   93                                                       
CONECT   50   52   39   51   94                                             
CONECT   51   50   95                                                       
CONECT   52   50    2   53   96                                             
CONECT   53   52   97                                                       
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    4                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   17                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   39                                                            
CONECT   85   41                                                            
CONECT   86   43                                                            
CONECT   87   43                                                            
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   52                                                            
CONECT   97   53                                                            
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
    1.3657    4.1368   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    2.6672   -0.5253 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9198    2.2103    0.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    0.8306    0.9290 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5879   -0.0364   -0.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -0.1348   -0.0551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3162   -1.2600    0.8941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0163   -0.9490    2.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -1.4956    0.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1597   -2.5887    1.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357   -2.9780    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4610   -1.9567    2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8852   -2.4459    2.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7632   -2.2198    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0804   -2.6882    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5151   -3.3875    2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7900   -3.8715    2.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6487   -3.6191    3.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0832   -4.3110    4.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3400   -3.1576    3.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729   -1.7948   -0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634   -0.7035   -1.4769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4270   -1.0813   -2.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255   -1.3567   -2.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -0.4444   -1.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0264    0.6936   -2.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637    0.4139   -3.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -0.6634   -4.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975    1.6286   -4.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    1.5742   -5.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993    2.7049   -5.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    3.3975   -6.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    4.4844   -6.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    4.8669   -5.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    5.9358   -6.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    4.1751   -4.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    4.5900   -3.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229    3.0875   -4.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086    0.4939    1.1776 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0975    1.1661    2.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    0.3162    3.5087 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8453   -0.1660    3.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -1.0338    4.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -0.2446    6.2104 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3572    0.7859    6.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    0.3825    5.9727 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6961   -0.6437    5.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200    1.1682    4.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0763    1.5548    4.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    0.9772   -0.0115 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8623    0.7986    0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    2.4667   -0.2711 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0138    2.8898   -1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    4.5493   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    4.2576   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    4.7333    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    2.1183   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727    0.6940    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661    0.8334    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -2.1786    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235   -1.6676    2.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743   -0.6058    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980   -3.9295    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436   -3.1915    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946   -1.7239    3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364   -1.0015    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4246   -1.6740    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7395   -2.4988    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2695   -3.6286    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0159   -4.5251    4.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6851   -3.3553    4.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    0.1866   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517   -1.9857   -3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -0.2695   -3.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848   -2.0566   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109   -1.3379   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    2.5246   -3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    0.6772   -5.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    3.1074   -7.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    5.0328   -7.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    6.0060   -5.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    4.0492   -2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    2.5268   -3.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -0.5901    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -0.5202    3.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523   -1.4046    5.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251   -1.8915    4.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -0.9141    7.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    1.0205    5.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600    1.0495    6.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -0.1714    5.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315    2.0875    4.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400    1.9848    3.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085    0.4006   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021   -0.1332    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289    3.0562    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    2.5062   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 13  1  0
 42 43  1  0
 13 12  1  0
 43 44  1  0
 12 11  1  0
 41 40  1  0
 11 10  1  0
 18 19  1  0
 52 50  1  0
 16 17  1  0
 50 39  1  0
 39  4  1  0
  4  3  1  0
  3  2  1  0
  2 52  1  0
 50 51  1  0
  9  7  1  0
  7  6  1  0
  6 25  1  0
 25 22  1  0
 22 21  1  0
 21  9  1  0
 25 26  1  0
  6  5  1  0
  7  8  1  0
  4  5  1  0
 36 34  2  0
 46 47  1  0
 34 33  1  0
 33 32  2  0
 13 14  2  0
 32 31  1  0
 44 46  1  0
 31 38  2  0
 38 36  1  0
 14 15  1  0
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  2  1  1  0
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  9 10  1  0
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  4 58  1  1
  1 54  1  0
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  1 56  1  0
  2 57  1  6
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 37 82  1  0
 35 81  1  0
 24 75  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₄O₁₉

Average Mass

756.7070 Da

Monoisotopic Mass

756.24768 Da

IUPAC Name

(2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+/t14-,21-,22+,24-,25+,26+,27+,28+,29+,30+,31+,32-,33+,34-/m0/s1

InChI Key

UDHCHDJLZGYDDM-JPCQEIDESA-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
Carex distachya	LOTUS Database	35616633
Scutellaria salviifolia	LOTUS Database	35616633
Stachys lanata	Plant	KNApSAcK
Stachys sieboldii	Plant	KNApSAcK
Teucrium chamaedrys	JEOL database	Bedir, E., et al., Phytochemistry 63, 977 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Tyrosol derivative
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Acetal
Carbonyl group
Primary alcohol
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.43	ALOGPS
logP	-0.32	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	174.85 m³·mol⁻¹	ChemAxon
Polarizability	75.45 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24648329

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14034194

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Elmastas M, Erenler R, Isnac B, Aksit H, Sen O, Genc N, Demirtas I: Isolation and identification of a new neo-clerodane diterpenoid from Teucrium chamaedrys L. Nat Prod Res. 2016;30(3):299-304. doi: 10.1080/14786419.2015.1057583. Epub 2015 Aug 11. [PubMed:26264529 ]
Antognoni F, Iannello C, Mandrone M, Scognamiglio M, Fiorentino A, Giovannini PP, Poli F: Elicited Teucrium chamaedrys cell cultures produce high amounts of teucrioside, but not the hepatotoxic neo-clerodane diterpenoids. Phytochemistry. 2012 Sep;81:50-9. doi: 10.1016/j.phytochem.2012.05.027. Epub 2012 Jul 5. [PubMed:22769437 ]
Prescott TA, Veitch NC, Simmonds MS: Direct inhibition of calcineurin by caffeoyl phenylethanoid glycosides from Teucrium chamaedrys and Nepeta cataria. J Ethnopharmacol. 2011 Oct 11;137(3):1306-10. doi: 10.1016/j.jep.2011.07.063. Epub 2011 Aug 6. [PubMed:21843624 ]
Lin LZ, Harnly JM, Upton R: Comparison of the phenolic component profiles of skullcap (Scutellaria lateriflora) and germander (Teucrium canadense and T. chamaedrys), a potentially hepatotoxic adulterant. Phytochem Anal. 2009 Jul-Aug;20(4):298-306. doi: 10.1002/pca.1127. [PubMed:19402188 ]
Bedir E, Manyam R, Khan IA: Neo-clerodane diterpenoids and phenylethanoid glycosides from Teucrium chamaedrys L. Phytochemistry. 2003 Aug;63(8):977-83. doi: 10.1016/s0031-9422(03)00378-9. [PubMed:12895549 ]
Bedir, E., et al. (2003). Bedir, E., et al., Phytochemistry 63, 977 (2003). Phytochem..

Showing NP-Card for teucrioside (NP0030829)

MOL for NP0030829 (teucrioside)

3D MOL for NP0030829 (teucrioside)

3D SDF for NP0030829 (teucrioside)

3D-SDF for NP0030829 (teucrioside)

PDB for NP0030829 (teucrioside)

3D PDB for NP0030829 (teucrioside)

SMILES for NP0030829 (teucrioside)

INCHI for NP0030829 (teucrioside)

Structure for NP0030829 (teucrioside)

3D Structure for NP0030829 (teucrioside)