NP-MRD: Showing NP-Card for Lyngbyabellin O (NP0017082)

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Record Information

Version

2.0

Created at

2021-01-06 01:53:47 UTC

Updated at

2021-07-15 17:24:31 UTC

NP-MRD ID

NP0017082

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lyngbyabellin O

Provided By

NPAtlas

Description

Lyngbyabellin O is found in Okeania. Based on a literature review very few articles have been published on Lyngbyabellin O.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104203D          

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M  END

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M  END


  Mrv1652306242104203D          

 71 72  0  0  0  0            999 V2000
    6.5430    1.6132   -4.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328    1.4387   -2.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    0.5856   -2.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929   -0.0783   -3.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380    0.4579   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0275    1.1982    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4559    0.6950    1.6250 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666   -0.4087    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -1.2221    1.9698 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0441   -1.2237    1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -0.6988    2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711   -0.1936    3.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -0.7321    1.7017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3541   -0.0808    2.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3059   -1.8152   -1.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0052   -2.2134   -2.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0765   -0.1286    0.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9961    1.3393    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4664    1.5073   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    3.0414   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0543    1.5204   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3316   -2.8581   -3.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2997   -0.9284   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1909   -2.0194   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5269   -0.4246    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   -4.2859    3.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -2.7079    4.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -3.6010    2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907   -2.3767    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -1.9120    3.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623   -3.6233    3.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -3.4606    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]([H])(O[H])C1=NC(=C([H])S1)C(=O)O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C(Cl)(Cl)C([H])([H])[H])[C@@]([H])(C(=O)O[C@]([H])(C1=NC(=C([H])S1)C(=O)OC([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H32Cl2N2O9S2/c1-12(20(31)37-17(23(2,3)34)19-28-13(10-39-19)21(32)35-5)16(7-6-8-24(4,25)26)36-22(33)14-11-38-18(27-14)15(30)9-29/h10-12,15-17,29-30,34H,6-9H2,1-5H3/t12-,15+,16-,17+/m0/s1

> <INCHI_KEY>
FQAXEPWBFFKCAO-NKKGCODLSA-N

> <FORMULA>
C24H32Cl2N2O9S2

> <MOLECULAR_WEIGHT>
627.55

> <EXACT_MASS>
626.0926284

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
61.19852061814394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S)-1-{[(2S,3S)-7,7-dichloro-3-{2-[(1R)-1,2-dihydroxyethyl]-1,3-thiazole-4-carbonyloxy}-2-methyloctanoyl]oxy}-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.351888344999998

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907749985037274

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209271326952413

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7327705596193924

> <JCHEM_POLAR_SURFACE_AREA>
165.37

> <JCHEM_REFRACTIVITY>
144.4345

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(1S)-1-{[(2S,3S)-7,7-dichloro-3-{2-[(1R)-1,2-dihydroxyethyl]-1,3-thiazole-4-carbonyloxy}-2-methyloctanoyl]oxy}-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 72  0  0  0  0  0  0  0  0999 V2000
    6.5430    1.6132   -4.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328    1.4387   -2.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    0.5856   -2.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929   -0.0783   -3.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380    0.4579   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0275    1.1982    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4559    0.6950    1.6250 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666   -0.4087    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -1.2221    1.9698 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0441   -1.2237    1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -0.6988    2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711   -0.1936    3.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -0.7321    1.7017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3541   -0.0808    2.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   -0.1089    0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1563    2.0873   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566    2.4070   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665    3.3184   -0.8028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7328    4.6819   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    3.5915   -1.8684 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    2.6025    0.6772 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -0.2862   -0.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -1.1752   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -1.8152   -1.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0052   -2.2134   -2.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013   -2.0183   -2.5279 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8551   -0.8518   -1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0765   -0.1286    0.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9242   -2.6143    2.1801 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0883   -3.3816    3.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316   -2.6005    2.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003   -3.3550    0.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -0.3384   -0.2106 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1463    0.8013   -4.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    2.6285   -4.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8172    1.9216   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625   -0.7341    2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -1.7986    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3190    0.0513    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1890   -0.7145   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961    1.3393    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110    1.8576    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.5073   -1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    3.0414   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4535    5.2484    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    5.2063   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -2.8581   -3.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1657    0.8536   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4862   -0.8424    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2997   -0.9284   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1909   -2.0194   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5269   -0.4246    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   -4.2859    3.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -2.7079    4.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -3.6010    2.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907   -2.3767    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -1.9120    3.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623   -3.6233    3.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -3.4606    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
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 19 21  1  6
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 30 32  1  0
 32 33  1  0
 29 34  2  0
  9 35  1  0
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 37 69  1  0
 37 70  1  0
 38 71  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.543   1.613  -4.148  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.333   1.439  -2.784  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.400   0.586  -2.227  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.693  -0.078  -3.026  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.238   0.458  -0.751  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.027   1.198   0.095  0.00  0.00           C+0
HETATM    7  S   UNK     0       5.456   0.695   1.625  0.00  0.00           S+0
HETATM    8  C   UNK     0       4.267  -0.409   1.103  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.369  -1.222   1.970  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.044  -1.224   1.523  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.964  -0.699   2.226  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.271  -0.194   3.354  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.402  -0.732   1.702  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.354  -0.081   2.646  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.521  -0.109   0.308  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.096   1.321   0.324  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.156   2.087  -0.925  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.457   2.407  -1.553  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.366   3.318  -0.803  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.733   4.682  -0.557  0.00  0.00           C+0
HETATM   21 Cl   UNK     0      -3.798   3.591  -1.868  0.00  0.00          Cl+0
HETATM   22 Cl   UNK     0      -2.961   2.603   0.677  0.00  0.00          Cl+0
HETATM   23  O   UNK     0      -1.842  -0.286  -0.080  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.226  -1.175  -1.099  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.306  -1.815  -1.654  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.652  -1.336  -1.486  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.005  -2.213  -2.485  0.00  0.00           C+0
HETATM   28  S   UNK     0      -5.701  -2.018  -2.528  0.00  0.00           S+0
HETATM   29  C   UNK     0      -5.855  -0.852  -1.292  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.082  -0.167  -0.737  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.077  -0.129   0.638  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.276  -0.988  -1.234  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.415  -0.352  -0.755  0.00  0.00           O+0
HETATM   34  N   UNK     0      -4.603  -0.673  -0.912  0.00  0.00           N+0
HETATM   35  C   UNK     0       3.924  -2.614   2.180  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.088  -3.382   3.185  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.332  -2.600   2.682  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.900  -3.355   0.992  0.00  0.00           O+0
HETATM   39  N   UNK     0       4.365  -0.338  -0.211  0.00  0.00           N+0
HETATM   40  H   UNK     0       6.146   0.801  -4.776  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.190   2.628  -4.492  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.653   1.638  -4.318  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.817   1.922  -0.176  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.362  -0.734   2.967  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.727  -1.799   1.574  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.994   0.906   2.985  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.319   0.051   2.110  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.602  -0.747   3.514  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.189  -0.715  -0.324  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.996   1.339   0.658  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.611   1.858   1.187  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.466   1.507  -1.688  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.445   3.041  -0.749  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.267   2.938  -2.551  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.054   1.520  -1.845  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.725   4.619  -0.146  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.454   5.248   0.065  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.669   5.206  -1.540  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.332  -2.858  -3.079  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.166   0.854  -1.143  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.486  -0.842   0.986  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.300  -0.928  -2.352  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.191  -2.019  -0.867  0.00  0.00           H+0
HETATM   64  H   UNK     0      -9.527  -0.425   0.209  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.614  -4.286   3.551  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.016  -2.708   4.089  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.074  -3.601   2.803  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.091  -2.377   1.918  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.508  -1.912   3.526  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.562  -3.623   3.062  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.965  -3.461   0.728  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   39                                                  
CONECT    6    5    7   43                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   39                                                  
CONECT    9    8   10   35   44                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   45                                             
CONECT   14   13   46   47   48                                             
CONECT   15   13   16   23   49                                             
CONECT   16   15   17   50   51                                             
CONECT   17   16   18   52   53                                             
CONECT   18   17   19   54   55                                             
CONECT   19   18   20   21   22                                             
CONECT   20   19   56   57   58                                             
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   15   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   34                                                  
CONECT   27   26   28   59                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   32   60                                             
CONECT   31   30   61                                                       
CONECT   32   30   33   62   63                                             
CONECT   33   32   64                                                       
CONECT   34   29   26                                                       
CONECT   35    9   36   37   38                                             
CONECT   36   35   65   66   67                                             
CONECT   37   35   68   69   70                                             
CONECT   38   35   71                                                       
CONECT   39    8    5                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    6                                                            
CONECT   44    9                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   27                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   32                                                            
CONECT   64   33                                                            
CONECT   65   36                                                            
CONECT   66   36                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   37                                                            
CONECT   70   37                                                            
CONECT   71   38                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  144    0
END

RDKit          3D

71 72  0  0  0  0  0  0  0  0999 V2000
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    1.2711   -0.1936    3.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9651   -3.4606    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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 19 21  1  6
 19 22  1  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
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  9 35  1  0
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  8 39  2  0
 39  5  1  0
 34 26  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  6 43  1  0
  9 44  1  1
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 14 47  1  0
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 16 50  1  0
 16 51  1  0
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 20 57  1  0
 20 58  1  0
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 31 61  1  0
 32 62  1  0
 32 63  1  0
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 36 65  1  0
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 37 68  1  0
 37 69  1  0
 37 70  1  0
 38 71  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 2-[(1S)-1-{[(2S,3S)-7,7-dichloro-3-{2-[(1R)-1,2-dihydroxyethyl]-1,3-thiazole-4-carbonyloxy}-2-methyloctanoyl]oxy}-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylic acid	Generator

Chemical Formula

C₂₄H₃₂Cl₂N₂O₉S₂

Average Mass

627.5500 Da

Monoisotopic Mass

626.09263 Da

IUPAC Name

methyl 2-[(1S)-1-{[(2S,3S)-7,7-dichloro-3-{2-[(1R)-1,2-dihydroxyethyl]-1,3-thiazole-4-carbonyloxy}-2-methyloctanoyl]oxy}-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate

Traditional Name

methyl 2-[(1S)-1-{[(2S,3S)-7,7-dichloro-3-{2-[(1R)-1,2-dihydroxyethyl]-1,3-thiazole-4-carbonyloxy}-2-methyloctanoyl]oxy}-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CSC(=N1)[C@@H](OC(=O)[C@@H](C)[C@H](CCCC(C)(Cl)Cl)OC(=O)C1=CSC(=N1)[C@H](O)CO)C(C)(C)O

InChI Identifier

InChI=1S/C24H32Cl2N2O9S2/c1-12(20(31)37-17(23(2,3)34)19-28-13(10-39-19)21(32)35-5)16(7-6-8-24(4,25)26)36-22(33)14-11-38-18(27-14)15(30)9-29/h10-12,15-17,29-30,34H,6-9H2,1-5H3/t12-,15+,16-,17+/m0/s1

InChI Key

FQAXEPWBFFKCAO-NKKGCODLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Okeania	NPAtlas	29019684

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	3.3	ALOGPS
logP	3.35	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.37 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	144.43 m³·mol⁻¹	ChemAxon
Polarizability	61.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA022478

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62453217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589824

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lyngbyabellin O (NP0017082)

MOL for NP0017082 (Lyngbyabellin O)

3D MOL for NP0017082 (Lyngbyabellin O)

3D SDF for NP0017082 (Lyngbyabellin O)

3D-SDF for NP0017082 (Lyngbyabellin O)

PDB for NP0017082 (Lyngbyabellin O)

3D PDB for NP0017082 (Lyngbyabellin O)

SMILES for NP0017082 (Lyngbyabellin O)

INCHI for NP0017082 (Lyngbyabellin O)

Structure for NP0017082 (Lyngbyabellin O)

3D Structure for NP0017082 (Lyngbyabellin O)