NP-MRD: Showing NP-Card for tyrolobibenzyl F (NP0030718)

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Record Information

Version

2.0

Created at

2021-06-19 21:59:49 UTC

Updated at

2021-06-29 23:58:52 UTC

NP-MRD ID

NP0030718

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tyrolobibenzyl F

Provided By

JEOL Database JEOL Logo

Description

tyrolobibenzyl F is found in Scorzonera humilis. tyrolobibenzyl F was first documented in 2003 (Zidorn, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123593D          

 78 82  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -2.3774    1.2047    3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 39 40  1  0
 15 16  2  0
  7  8  1  0
  4  5  1  0
  5  6  1  0
  6  9  1  0
 17 43  2  0
 43 44  1  0
 44 15  1  0
 16 17  1  0
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 11 13  1  0
 23 22  2  0
 13  4  1  0
 22 21  1  0
 21 27  2  0
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 27 26  1  0
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 30 39  1  0
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 39 37  1  0
 37 35  1  0
 18 28  2  0
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 17 18  1  0
 28 29  1  0
 31 30  1  0
 33 34  1  0
 15  2  1  0
  2  3  1  0
 35 36  1  0
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 11 12  1  0
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 32 33  1  0
 30 29  1  0
  4 45  1  6
  9 50  1  1
 10 51  1  0
 14 55  1  0
 13 54  1  1
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 12 53  1  0
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 23 62  1  0
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 20 59  1  0
 20 60  1  0
 19 57  1  0
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 41 77  1  0
 42 78  1  0
 34 70  1  0
M  END


  Mrv1652306192123593D          

 78 82  0  0  0  0            999 V2000
   -2.0449   -4.5429    0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -3.5402    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -3.4553    1.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999   -4.5986    1.6521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8403   -4.1456    1.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8157   -5.1860    1.7698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2190   -4.5784    1.9042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2389   -5.5241    1.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5687   -6.2507    2.8466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5225   -7.3153    2.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602   -6.8132    2.6746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8998   -7.7448    3.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086   -5.7008    2.6711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8418   -6.3385    2.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -2.3173    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -1.9688    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766   -0.6362    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    0.2823    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -0.0736    0.4409 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9670   -0.1682   -1.0784 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8651    1.1626   -1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    1.7506   -2.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    2.9583   -3.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754    3.5855   -3.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    4.7586   -3.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    3.0340   -2.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.8209   -1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    1.5515    1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    2.3940    1.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    3.8101    1.8076 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3528    4.4122    0.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    5.8355    0.6892 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9606    6.3381   -0.5656 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9712    7.7638   -0.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    6.4565    1.9658 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6434    7.8767    2.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    5.8540    3.1847 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7601    6.3189    4.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    4.3270    3.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3948    3.8580    4.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155    1.8664    2.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798    0.9671    2.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   -0.2633    2.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -1.2693    2.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4408   -4.9694    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470   -5.6440    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3851   -4.1929    2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3298   -3.7292    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0969   -7.4004    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4335   -5.9595    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -2.6074    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.6094    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -1.0560    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -0.7143   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.7737   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735    1.2633   -2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059    3.3889   -3.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    4.9051   -4.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181    3.5373   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    1.3899   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    4.0712    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    6.1206    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    5.9577   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    5.9781   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856    8.0038   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013    6.2626    2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    8.2181    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    6.2081    3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    7.2855    4.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    3.9666    3.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    4.3387    5.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158    2.8104    3.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774    1.2047    3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 15 16  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
 17 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 15  1  0  0  0  0
 16 17  1  0  0  0  0
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 11 13  1  0  0  0  0
 23 22  2  0  0  0  0
 13  4  1  0  0  0  0
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 21 27  2  0  0  0  0
  9 10  1  0  0  0  0
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 26 24  2  0  0  0  0
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  6  7  1  0  0  0  0
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 30 39  1  0  0  0  0
 20 19  1  0  0  0  0
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 18 28  2  0  0  0  0
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 11 12  1  0  0  0  0
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 32 33  1  0  0  0  0
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 12 53  1  0  0  0  0
 11 52  1  6  0  0  0
  8 49  1  0  0  0  0
 30 66  1  6  0  0  0
 35 71  1  1  0  0  0
 36 72  1  0  0  0  0
 37 73  1  1  0  0  0
 38 74  1  0  0  0  0
 39 75  1  1  0  0  0
 40 76  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 32 67  1  6  0  0  0
 16 56  1  0  0  0  0
 23 62  1  0  0  0  0
 22 61  1  0  0  0  0
 27 65  1  0  0  0  0
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 25 63  1  0  0  0  0
 20 59  1  0  0  0  0
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 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 41 77  1  0  0  0  0
 42 78  1  0  0  0  0
 34 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030718

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C([H])C2=C1C([H])=C(O2)C(=O)O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O15/c30-10-19-21(33)23(35)25(37)28(42-19)41-16-7-8-17-15(14(16)6-3-12-1-4-13(32)5-2-12)9-18(40-17)27(39)44-29-26(38)24(36)22(34)20(11-31)43-29/h1-2,4-5,7-9,19-26,28-38H,3,6,10-11H2/t19-,20-,21-,22-,23+,24+,25-,26-,28-,29+/m1/s1

> <INCHI_KEY>
YNQVYIPIVGQAMR-SKUMUYMQSA-N

> <FORMULA>
C29H34O15

> <MOLECULAR_WEIGHT>
622.576

> <EXACT_MASS>
622.189770395

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
62.5390709009435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.6969508896666664

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.905008901942985

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.27227223082259

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938303484313

> <JCHEM_POLAR_SURFACE_AREA>
249.19999999999993

> <JCHEM_REFRACTIVITY>
144.9084

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
   -2.0449   -4.5429    0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -3.5402    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -3.4553    1.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999   -4.5986    1.6521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8403   -4.1456    1.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8157   -5.1860    1.7698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2190   -4.5784    1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2389   -5.5241    1.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5687   -6.2507    2.8466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5225   -7.3153    2.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602   -6.8132    2.6746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8998   -7.7448    3.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086   -5.7008    2.6711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8418   -6.3385    2.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1766   -0.6362    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    0.2823    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -0.0736    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -0.1682   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    1.1626   -1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    1.7506   -2.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    2.9583   -3.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754    3.5855   -3.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    4.7586   -3.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    3.0340   -2.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.8209   -1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    1.5515    1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    2.3940    1.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    3.8101    1.8076 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3528    4.4122    0.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    5.8355    0.6892 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9606    6.3381   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    7.7638   -0.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    6.4565    1.9658 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6434    7.8767    2.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    5.8540    3.1847 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7601    6.3189    4.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    4.3270    3.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3948    3.8580    4.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155    1.8664    2.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798    0.9671    2.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   -0.2633    2.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -1.2693    2.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4408   -4.9694    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470   -5.6440    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3851   -4.1929    2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3298   -3.7292    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9976   -6.3594    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6658   -5.8135    3.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1605   -8.0246    3.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0969   -7.4004    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -7.9059    3.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -5.2618    3.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -5.9595    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -2.6074    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.6094    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -1.0560    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220   -0.7143   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.7737   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735    1.2633   -2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059    3.3889   -3.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    4.9051   -4.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181    3.5373   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    1.3899   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    4.0712    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    6.1206    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    5.9577   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    5.9781   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856    8.0038   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013    6.2626    2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    8.2181    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    6.2081    3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    7.2855    4.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    3.9666    3.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    4.3387    5.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158    2.8104    3.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774    1.2047    3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  0
 39 40  1  0
 15 16  2  0
  7  8  1  0
  4  5  1  0
  5  6  1  0
  6  9  1  0
 17 43  2  0
 43 44  1  0
 44 15  1  0
 16 17  1  0
  9 11  1  0
 11 13  1  0
 23 22  2  0
 13  4  1  0
 22 21  1  0
 21 27  2  0
  9 10  1  0
 27 26  1  0
 26 24  2  0
 24 23  1  0
  6  7  1  0
 24 25  1  0
 21 20  1  0
 30 39  1  0
 20 19  1  0
 19 18  1  0
 39 37  1  0
 37 35  1  0
 18 28  2  0
 35 32  1  0
 28 41  1  0
 32 31  1  0
 41 42  2  0
 42 43  1  0
 17 18  1  0
 28 29  1  0
 31 30  1  0
 33 34  1  0
 15  2  1  0
  2  3  1  0
 35 36  1  0
  2  1  2  0
 11 12  1  0
 13 14  1  0
  4  3  1  0
 32 33  1  0
 30 29  1  0
  4 45  1  6
  9 50  1  1
 10 51  1  0
 14 55  1  0
 13 54  1  1
  6 46  1  6
  7 47  1  0
  7 48  1  0
 12 53  1  0
 11 52  1  6
  8 49  1  0
 30 66  1  6
 35 71  1  1
 36 72  1  0
 37 73  1  1
 38 74  1  0
 39 75  1  1
 40 76  1  0
 33 68  1  0
 33 69  1  0
 32 67  1  6
 16 56  1  0
 23 62  1  0
 22 61  1  0
 27 65  1  0
 26 64  1  0
 25 63  1  0
 20 59  1  0
 20 60  1  0
 19 57  1  0
 19 58  1  0
 41 77  1  0
 42 78  1  0
 34 70  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0      -2.045  -4.543   0.596  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.436  -3.540   1.187  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.645  -3.455   1.801  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.500  -4.599   1.652  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.840  -4.146   1.887  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.816  -5.186   1.770  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.219  -4.578   1.904  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.239  -5.524   1.600  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.569  -6.251   2.847  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.523  -7.315   2.758  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.160  -6.813   2.675  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.900  -7.745   3.737  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.109  -5.701   2.671  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.842  -6.338   2.428  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.690  -2.317   1.345  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.430  -1.969   0.895  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.177  -0.636   1.329  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.898   0.282   1.202  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.161  -0.074   0.441  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.967  -0.168  -1.078  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.865   1.163  -1.785  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.005   1.751  -2.352  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.911   2.958  -3.046  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.675   3.586  -3.162  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.541   4.759  -3.845  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.540   3.034  -2.583  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.633   1.821  -1.899  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.746   1.552   1.824  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.825   2.394   1.724  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.614   3.810   1.808  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.353   4.412   0.728  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.235   5.835   0.689  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.961   6.338  -0.566  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.971   7.764  -0.617  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.824   6.457   1.966  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.643   7.877   2.030  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.129   5.854   3.185  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.760   6.319   4.391  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.158   4.327   3.159  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.395   3.858   4.282  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.416   1.866   2.542  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.480   0.967   2.651  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.313  -0.263   2.033  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.227  -1.269   2.041  0.00  0.00           O+0
HETATM   45  H   UNK     0      -4.441  -4.969   0.620  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.747  -5.644   0.774  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.385  -4.193   2.916  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.330  -3.729   1.222  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.998  -6.359   2.056  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.666  -5.814   3.848  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.160  -8.025   3.331  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.097  -7.400   1.750  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.934  -7.906   3.704  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.034  -5.262   3.673  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.434  -5.960   1.621  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.227  -2.607   0.321  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.985   0.609   0.676  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.488  -1.056   0.808  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.822  -0.714  -1.499  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.089  -0.774  -1.334  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.974   1.263  -2.264  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.806   3.389  -3.483  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.354   4.905  -4.354  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.418   3.537  -2.674  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.264   1.390  -1.460  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.558   4.071   1.666  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.178   6.121   0.598  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.461   5.958  -1.461  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.995   5.978  -0.589  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.286   8.004  -1.509  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.901   6.263   2.029  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.827   8.218   1.125  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.092   6.208   3.245  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.857   7.285   4.263  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.183   3.967   3.309  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.762   4.339   5.052  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.516   2.810   3.070  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.377   1.205   3.209  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   15    3    1                                                  
CONECT    3    2    4                                                       
CONECT    4    5   13    3   45                                             
CONECT    5    4    6                                                       
CONECT    6    5    9    7   46                                             
CONECT    7    8    6   47   48                                             
CONECT    8    7   49                                                       
CONECT    9    6   11   10   50                                             
CONECT   10    9   51                                                       
CONECT   11    9   13   12   52                                             
CONECT   12   11   53                                                       
CONECT   13   11    4   14   54                                             
CONECT   14   13   55                                                       
CONECT   15   16   44    2                                                  
CONECT   16   15   17   56                                                  
CONECT   17   43   16   18                                                  
CONECT   18   19   28   17                                                  
CONECT   19   20   18   57   58                                             
CONECT   20   21   19   59   60                                             
CONECT   21   22   27   20                                                  
CONECT   22   23   21   61                                                  
CONECT   23   22   24   62                                                  
CONECT   24   26   23   25                                                  
CONECT   25   24   63                                                       
CONECT   26   27   24   64                                                  
CONECT   27   21   26   65                                                  
CONECT   28   18   41   29                                                  
CONECT   29   28   30                                                       
CONECT   30   39   31   29   66                                             
CONECT   31   32   30                                                       
CONECT   32   35   31   33   67                                             
CONECT   33   34   32   68   69                                             
CONECT   34   33   70                                                       
CONECT   35   37   32   36   71                                             
CONECT   36   35   72                                                       
CONECT   37   38   39   35   73                                             
CONECT   38   37   74                                                       
CONECT   39   40   30   37   75                                             
CONECT   40   39   76                                                       
CONECT   41   28   42   77                                                  
CONECT   42   41   43   78                                                  
CONECT   43   17   44   42                                                  
CONECT   44   43   15                                                       
CONECT   45    4                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   30                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
CONECT   78   42                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END

RDKit          3D

78 82  0  0  0  0  0  0  0  0999 V2000
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   -2.4359   -3.5402    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -3.4553    1.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999   -4.5986    1.6521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8403   -4.1456    1.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8157   -5.1860    1.7698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2190   -4.5784    1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2389   -5.5241    1.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5687   -6.2507    2.8466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5225   -7.3153    2.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602   -6.8132    2.6746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8998   -7.7448    3.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086   -5.7008    2.6711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8418   -6.3385    2.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -2.3173    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -1.9688    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766   -0.6362    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    0.2823    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -0.0736    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -0.1682   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    1.1626   -1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    1.7506   -2.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    2.9583   -3.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754    3.5855   -3.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    4.7586   -3.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    3.0340   -2.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.8209   -1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    1.5515    1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    2.3940    1.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9735    1.2633   -2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2644    1.3899   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₁₅

Average Mass

622.5760 Da

Monoisotopic Mass

622.18977 Da

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate

Traditional Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-[2-(4-hydroxyphenyl)ethyl]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C([H])C2=C1C([H])=C(O2)C(=O)O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C29H34O15/c30-10-19-21(33)23(35)25(37)28(42-19)41-16-7-8-17-15(14(16)6-3-12-1-4-13(32)5-2-12)9-18(40-17)27(39)44-29-26(38)24(36)22(34)20(11-31)43-29/h1-2,4-5,7-9,19-26,28-38H,3,6,10-11H2/t19-,20-,21-,22-,23+,24+,25-,26-,28-,29+/m1/s1

InChI Key

YNQVYIPIVGQAMR-SKUMUYMQSA-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
Scorzonera humilis	JEOL database	Zidorn, C., et al., Phytochemistry 63, 61 (2003)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.23	ALOGPS
logP	-0.7	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	10.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	249.2 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	144.91 m³·mol⁻¹	ChemAxon
Polarizability	62.54 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Zidorn, C., et al. (2003). Zidorn, C., et al., Phytochemistry 63, 61 (2003) . Phytochem..

Showing NP-Card for tyrolobibenzyl F (NP0030718)

MOL for NP0030718 (tyrolobibenzyl F)

3D MOL for NP0030718 (tyrolobibenzyl F)

3D SDF for NP0030718 (tyrolobibenzyl F)

3D-SDF for NP0030718 (tyrolobibenzyl F)

PDB for NP0030718 (tyrolobibenzyl F)

3D PDB for NP0030718 (tyrolobibenzyl F)

SMILES for NP0030718 (tyrolobibenzyl F)

INCHI for NP0030718 (tyrolobibenzyl F)

Structure for NP0030718 (tyrolobibenzyl F)

3D Structure for NP0030718 (tyrolobibenzyl F)