NP-MRD: Showing NP-Card for Thermolide B (NP0011312)

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Record Information

Version

2.0

Created at

2021-01-05 21:02:52 UTC

Updated at

2021-07-15 17:08:34 UTC

NP-MRD ID

NP0011312

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thermolide B

Provided By

NPAtlas

Description

Thermolide B is found in Talaromyces. Based on a literature review very few articles have been published on Thermolide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121373D          

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M  END

     RDKit          3D

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   -0.6044   -2.3319    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4093   -1.6362    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2764   -0.1131   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184   -2.2834   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8882   -2.5855   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4812   -0.8746   -2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443    1.1746   -2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1668    2.5093   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 19  1  0
  1 39  1  0
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  5 42  1  1
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  1
  9 49  1  0
 10 50  1  1
 11 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  6
 13 55  1  0
 14 56  1  1
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 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  6
 18 63  1  0
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 19 66  1  1
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 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  6
 38 87  1  0
 38 88  1  0
 38 89  1  0
M  END


  Mrv1652307012121373D          

 89 89  0  0  0  0            999 V2000
    8.9994   -2.2621   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9868   -2.1579    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6529   -3.1621    1.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3915   -0.9419    1.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291   -0.7469    2.2436 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8505    0.1980    3.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676   -0.3557    1.6341 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2633    0.9044    0.8742 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1866    0.7366   -0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656    1.5572    0.3777 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3493    2.7844   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    0.5696   -0.1912 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9127   -0.1328   -0.9093 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.5124   -0.3290    4.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 19  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  5 42  1  1  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  1  0  0  0
  9 49  1  0  0  0  0
 10 50  1  1  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  6  0  0  0
 13 55  1  0  0  0  0
 14 56  1  1  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 62  1  6  0  0  0
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 18 65  1  0  0  0  0
 19 66  1  1  0  0  0
 23 67  1  6  0  0  0
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 25 71  1  0  0  0  0
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 29 74  1  1  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
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 33 79  1  0  0  0  0
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 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 37 86  1  6  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011312

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H51NO9/c1-14-9-16(3)27(38-28(36)20(7)29-25(34)13-22(31)12-23(14)32)17(4)10-15(2)26(35)19(6)24(33)11-18(5)37-21(8)30/h14-20,22-24,26-27,31-33,35H,9-13H2,1-8H3,(H,29,34)/t14-,15+,16-,17+,18+,19-,20-,22+,23+,24-,26+,27-/m1/s1

> <INCHI_KEY>
GHMKFZVXSATBDZ-TXPIBJMNSA-N

> <FORMULA>
C28H51NO9

> <MOLECULAR_WEIGHT>
545.714

> <EXACT_MASS>
545.356382226

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
60.48116970150714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5R,6S,7S,9S)-9-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-3,10,12-trimethyl-2,5-dioxo-1-oxa-4-azacyclotridecan-13-yl]-4,6-dihydroxy-5,7-dimethyldecan-2-yl acetate

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.19327306

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.222859591913085

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.390113847240587

> <JCHEM_PKA_STRONGEST_BASIC>
-2.160641808390005

> <JCHEM_POLAR_SURFACE_AREA>
162.61999999999998

> <JCHEM_REFRACTIVITY>
141.3543

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5R,6S,7S,9S)-9-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-3,10,12-trimethyl-2,5-dioxo-1-oxa-4-azacyclotridecan-13-yl]-4,6-dihydroxy-5,7-dimethyldecan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 89  0  0  0  0  0  0  0  0999 V2000
    8.9994   -2.2621   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4291   -0.7469    2.2436 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8505    0.1980    3.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676   -0.3557    1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633    0.9044    0.8742 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1866    0.7366   -0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656    1.5572    0.3777 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3493    2.7844   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    0.5696   -0.1912 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7504   -0.3670    0.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    1.0165   -0.8931 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1154    1.8207   -2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.1328   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -0.1670   -1.4621 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.1051   -1.5757    2.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9392   -2.4479    2.9012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448   -0.5145    1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6970   -0.9981    0.6326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4305    0.1212    0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525   -1.7596   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0081   -0.9745   -1.7963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4579   -1.8352   -2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1686    0.8916   -3.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -0.2639   -1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283    0.8483   -1.3432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3503    2.1009   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7792   -1.4915   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4848   -3.2686   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5218   -2.2173   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824   -1.7554    2.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9671    3.3958    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851   -0.0720   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    0.1014    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    1.7498   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    1.4699   -3.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220    1.8851   -2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    2.8822   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -0.9934   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -0.5085    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -1.2453   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -0.3521   -3.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -0.3949   -3.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    1.1554   -3.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802    1.6122   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -2.2124    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -2.3319    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -1.7134    3.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5545   -1.8249    3.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2764   -0.1131   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8882   -2.5855   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9883   -2.6129   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1668    2.5093   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
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 10 12  1  0
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 12 14  1  0
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 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
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 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 19  1  0
  1 39  1  0
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  5 42  1  1
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  8 48  1  1
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 36 85  1  0
 37 86  1  6
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 38 89  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.999  -2.262  -0.153  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.987  -2.158   0.946  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.653  -3.162   1.637  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.391  -0.942   1.228  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.429  -0.747   2.244  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.851   0.198   3.318  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.068  -0.356   1.634  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.263   0.904   0.874  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.187   0.737  -0.141  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.966   1.557   0.378  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.349   2.784  -0.354  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.069   0.570  -0.191  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.750  -0.367   0.823  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.801   1.016  -0.893  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.115   1.821  -2.064  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.913  -0.133  -0.909  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.430  -0.167  -1.462  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.474   0.122  -2.909  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.463   0.587  -0.633  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.475   0.003   0.595  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.188  -0.204   1.682  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.619   0.610   2.564  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.601  -1.625   2.006  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.389  -2.283   2.697  0.00  0.00           C+0
HETATM   25  N   UNK     0      -3.752  -1.683   2.865  0.00  0.00           N+0
HETATM   26  C   UNK     0      -5.105  -1.576   2.474  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.939  -2.448   2.901  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.645  -0.515   1.593  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.697  -0.998   0.633  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.431   0.121   0.237  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.152  -1.760  -0.539  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.008  -0.975  -1.796  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.458  -1.835  -2.758  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.115   0.227  -1.708  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.169   0.892  -3.094  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.689  -0.264  -1.491  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.728   0.848  -1.343  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.350   2.101  -0.760  0.00  0.00           C+0
HETATM   39  H   UNK     0       9.779  -1.492  -0.011  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.485  -3.269  -0.092  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.522  -2.217  -1.147  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.282  -1.755   2.727  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.933   0.503   3.875  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.349   1.070   2.857  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.512  -0.329   4.063  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.849  -1.243   0.966  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.381  -0.290   2.484  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.762   1.627   1.596  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.854  -0.009  -0.733  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.479   1.934   1.356  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.520   3.478  -0.579  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.084   2.654  -1.177  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.967   3.396   0.405  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.685  -0.072  -0.912  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.230   0.101   1.531  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.344   1.750  -0.121  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.719   1.470  -3.046  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.222   1.885  -2.299  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.787   2.882  -2.013  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.487  -0.993  -1.395  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.858  -0.508   0.168  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.784  -1.245  -1.362  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.355  -0.352  -3.474  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.369  -0.395  -3.415  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.574   1.155  -3.217  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.980   1.612  -0.513  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.731  -2.212   1.084  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.604  -2.332   1.910  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.075  -1.713   3.574  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.714  -3.323   2.946  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.555  -1.825   3.902  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.862   0.077   1.122  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.183   0.199   2.286  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.409  -1.636   1.219  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.276  -0.113  -0.196  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.218  -2.283  -0.309  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.888  -2.586  -0.781  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.988  -0.645  -2.217  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.988  -2.613  -2.324  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.446   0.983  -1.004  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.542   0.170  -3.868  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.191   1.225  -3.440  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.868   1.752  -3.079  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.702  -0.993  -0.683  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.481  -0.875  -2.421  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.444   1.175  -2.395  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.758   1.994   0.240  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.562   2.913  -0.803  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.167   2.509  -1.415  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   42                                             
CONECT    6    5   43   44   45                                             
CONECT    7    5    8   46   47                                             
CONECT    8    7    9   10   48                                             
CONECT    9    8   49                                                       
CONECT   10    8   11   12   50                                             
CONECT   11   10   51   52   53                                             
CONECT   12   10   13   14   54                                             
CONECT   13   12   55                                                       
CONECT   14   12   15   16   56                                             
CONECT   15   14   57   58   59                                             
CONECT   16   14   17   60   61                                             
CONECT   17   16   18   19   62                                             
CONECT   18   17   63   64   65                                             
CONECT   19   17   20   37   66                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   67                                             
CONECT   24   23   68   69   70                                             
CONECT   25   23   26   71                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   72   73                                             
CONECT   29   28   30   31   74                                             
CONECT   30   29   75                                                       
CONECT   31   29   32   76   77                                             
CONECT   32   31   33   34   78                                             
CONECT   33   32   79                                                       
CONECT   34   32   35   36   80                                             
CONECT   35   34   81   82   83                                             
CONECT   36   34   37   84   85                                             
CONECT   37   36   38   19   86                                             
CONECT   38   37   87   88   89                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  178    0
END

RDKit          3D

89 89  0  0  0  0  0  0  0  0999 V2000
    8.9994   -2.2621   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9868   -2.1579    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6529   -3.1621    1.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3915   -0.9419    1.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291   -0.7469    2.2436 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8505    0.1980    3.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676   -0.3557    1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633    0.9044    0.8742 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1866    0.7366   -0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656    1.5572    0.3777 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3493    2.7844   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    0.5696   -0.1912 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7504   -0.3670    0.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    1.0165   -0.8931 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1154    1.8207   -2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.1328   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4626    0.5873   -0.6334 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.0081   -0.9745   -1.7963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4579   -1.8352   -2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1686    0.8916   -3.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -0.2639   -1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283    0.8483   -1.3432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3503    2.1009   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7792   -1.4915   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4848   -3.2686   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5218   -2.2173   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824   -1.7554    2.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9327    0.5029    3.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3487    1.0698    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124   -0.3290    4.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493   -1.2434    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -0.2901    2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616    1.6271    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540   -0.0094   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793    1.9335    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202    3.4784   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    2.6538   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671    3.3958    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851   -0.0720   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    0.1014    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    1.7498   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    1.4699   -3.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220    1.8851   -2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    2.8822   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -0.9934   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -0.5085    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -1.2453   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -0.3521   -3.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -0.3949   -3.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    1.1554   -3.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802    1.6122   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -2.2124    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -2.3319    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -1.7134    3.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135   -3.3232    2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545   -1.8249    3.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8618    0.0769    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830    0.1988    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4093   -1.6362    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2764   -0.1131   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184   -2.2834   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8882   -2.5855   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9884   -0.6448   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9883   -2.6129   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1910    1.2248   -3.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8682    1.7523   -3.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -0.9928   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812   -0.8746   -2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443    1.1746   -2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579    1.9942    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620    2.9125   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668    2.5093   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
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 12 13  1  0
 12 14  1  0
 14 15  1  0
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 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
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 29 30  1  0
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 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 19  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  1
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  1
  9 49  1  0
 10 50  1  1
 11 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  6
 13 55  1  0
 14 56  1  1
 15 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  6
 18 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  1
 23 67  1  6
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  1
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  6
 33 79  1  0
 34 80  1  1
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  6
 38 87  1  0
 38 88  1  0
 38 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,4R,5R,6S,7S,9S)-4,6-Dihydroxy-5,7-dimethyl-9-[(3R,7S,9S,10R,12R,13R)-5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl]decan-2-yl acetic acid	Generator

Chemical Formula

C₂₈H₅₁NO₉

Average Mass

545.7140 Da

Monoisotopic Mass

545.35638 Da

IUPAC Name

(2S,4R,5R,6S,7S,9S)-9-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-3,10,12-trimethyl-2,5-dioxo-1-oxa-4-azacyclotridecan-13-yl]-4,6-dihydroxy-5,7-dimethyldecan-2-yl acetate

Traditional Name

(2S,4R,5R,6S,7S,9S)-9-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-3,10,12-trimethyl-2,5-dioxo-1-oxa-4-azacyclotridecan-13-yl]-4,6-dihydroxy-5,7-dimethyldecan-2-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H](C[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@H](C)[C@@H]1OC(=O)[C@@H](C)NC(=O)C[C@@H](O)C[C@H](O)[C@H](C)C[C@H]1C)OC(C)=O

InChI Identifier

InChI=1S/C28H51NO9/c1-14-9-16(3)27(38-28(36)20(7)29-25(34)13-22(31)12-23(14)32)17(4)10-15(2)26(35)19(6)24(33)11-18(5)37-21(8)30/h14-20,22-24,26-27,31-33,35H,9-13H2,1-8H3,(H,29,34)/t14-,15+,16-,17+,18+,19-,20-,22+,23+,24-,26+,27-/m1/s1

InChI Key

GHMKFZVXSATBDZ-TXPIBJMNSA-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
Talaromyces	NPAtlas	23210772

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	1.42	ALOGPS
logP	1.19	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.62 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	141.35 m³·mol⁻¹	ChemAxon
Polarizability	60.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009856

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441099

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71519554

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Thermolide B (NP0011312)

MOL for NP0011312 (Thermolide B)

3D MOL for NP0011312 (Thermolide B)

3D SDF for NP0011312 (Thermolide B)

3D-SDF for NP0011312 (Thermolide B)

PDB for NP0011312 (Thermolide B)

3D PDB for NP0011312 (Thermolide B)

SMILES for NP0011312 (Thermolide B)

INCHI for NP0011312 (Thermolide B)

Structure for NP0011312 (Thermolide B)

3D Structure for NP0011312 (Thermolide B)