NP-MRD: Showing NP-Card for erythronolide H (NP0038483)

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Record Information

Version

2.0

Created at

2021-06-20 21:09:35 UTC

Updated at

2021-06-30 00:11:17 UTC

NP-MRD ID

NP0038483

Secondary Accession Numbers

None

Natural Product Identification

Common Name

erythronolide H

Provided By

JEOL Database JEOL Logo

Description

Erythronolide H belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. erythronolide H is found in Actinopolyspora sp. YIM90600. erythronolide H was first documented in 2009 (PMID: 19228040). Based on a literature review very few articles have been published on Erythronolide H (PMID: 25250723).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123093D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202123093D          

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    1.0613    1.6277   -4.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2957   -0.3283    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6958   -2.3290   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3508    1.7518   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    0.5707    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673    1.2880    3.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  1  0  0  0  0
 22 23  1  0  0  0  0
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  3  4  1  0  0  0  0
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  2  1  1  0  0  0  0
 28 25  1  0  0  0  0
 10 11  1  0  0  0  0
 25 24  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  2  0  0  0  0
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  7  8  2  0  0  0  0
 16 14  1  0  0  0  0
 25 26  1  0  0  0  0
 14 10  1  0  0  0  0
 25 27  1  1  0  0  0
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 10  9  1  0  0  0  0
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  9  7  1  0  0  0  0
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  7  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  3  1  0  0  0  0
 11 13  1  0  0  0  0
  3  2  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038483

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]2(OC2([H])[H])C([H])([H])[C@]([H])(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O8/c1-9-7-21(8-28-21)19(26)12(4)17(25)13(5)20(27)29-18(14(6)22)11(3)16(24)10(2)15(9)23/h9-14,16-19,22,24-26H,7-8H2,1-6H3/t9-,10+,11-,12+,13-,14-,16-,17+,18+,19-,21+/m1/s1

> <INCHI_KEY>
LYGBWKRVYQFDQX-BXDVCLRRSA-N

> <FORMULA>
C21H36O8

> <MOLECULAR_WEIGHT>
416.511

> <EXACT_MASS>
416.241018119

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
43.52746489494449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R,5S,6S,7R,10S,11R,12S,13R,15R)-4,6,12-trihydroxy-10-[(1R)-1-hydroxyethyl]-5,7,11,13,15-pentamethyl-1,9-dioxaspiro[2.13]hexadecane-8,14-dione

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.6718355956666666

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.086210025843876

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.466348759106339

> <JCHEM_PKA_STRONGEST_BASIC>
-3.030737584218933

> <JCHEM_POLAR_SURFACE_AREA>
136.82

> <JCHEM_REFRACTIVITY>
103.94269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5S,6S,7R,10S,11R,12S,13R,15R)-4,6,12-trihydroxy-10-[(1R)-1-hydroxyethyl]-5,7,11,13,15-pentamethyl-1,9-dioxaspiro[2.13]hexadecane-8,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 66  0  0  0  0  0  0  0  0999 V2000
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 12 44  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.998   3.833   0.545  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.245   2.534   0.876  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.048   2.794   1.841  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.497   3.572   2.954  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.164   3.468   1.148  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.927   4.434   2.060  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.119   2.389   0.656  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.203   2.117   1.151  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.582   1.743  -0.419  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.319   0.606  -0.952  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.926   0.490  -2.443  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.329   1.738  -3.228  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.548  -0.636  -3.051  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.017  -0.636  -0.056  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.920  -1.838  -0.344  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.494  -0.982   0.028  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.785  -1.470   1.344  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.079  -1.940  -1.032  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.256  -3.388  -0.583  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.415  -1.396  -1.545  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.566  -1.178  -2.751  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.543  -1.112  -0.552  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.683  -2.099  -0.795  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.999   0.350  -0.728  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.335   1.050   0.574  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.694   1.720   0.699  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.431   0.441   1.285  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.188   1.465   1.486  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.689   1.940   2.744  0.00  0.00           O+0
HETATM   30  H   UNK     0      -3.520   4.240   1.417  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.742   3.660  -0.239  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.319   4.605   0.172  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.850   2.141  -0.064  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.715   1.834   2.256  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.324   3.148   3.273  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.148   4.046   0.270  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.305   5.294   2.329  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.252   3.940   2.982  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.821   4.819   1.558  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.396   0.814  -0.903  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.159   0.377  -2.533  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.838   2.637  -2.844  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.061   1.628  -4.285  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.414   1.887  -3.194  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.225  -0.689  -3.969  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.296  -0.328   0.963  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.971  -1.532  -0.366  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.818  -2.591   0.444  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.696  -2.329  -1.293  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.035  -0.036  -0.029  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.116  -2.137   1.583  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.429  -1.944  -1.913  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.658  -3.995  -1.402  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.956  -3.479   0.254  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.301  -3.826  -0.280  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.173  -1.276   0.463  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.501  -1.938  -0.086  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.088  -2.002  -1.809  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.336  -3.131  -0.682  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.867   0.383  -1.400  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.230   0.937  -1.241  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.806   2.570   1.363  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.351   1.752  -0.162  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.603   0.571   1.722  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.367   1.288   3.013  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2   28    1    3   33                                             
CONECT    3    4    5    2   34                                             
CONECT    4    3   35                                                       
CONECT    5    7    6    3   36                                             
CONECT    6    5   37   38   39                                             
CONECT    7    8    9    5                                                  
CONECT    8    7                                                            
CONECT    9   10    7                                                       
CONECT   10   11   14    9   40                                             
CONECT   11   10   13   12   41                                             
CONECT   12   11   42   43   44                                             
CONECT   13   11   45                                                       
CONECT   14   15   16   10   46                                             
CONECT   15   14   47   48   49                                             
CONECT   16   18   14   17   50                                             
CONECT   17   16   51                                                       
CONECT   18   16   20   19   52                                             
CONECT   19   18   53   54   55                                             
CONECT   20   22   21   18                                                  
CONECT   21   20                                                            
CONECT   22   24   23   20   56                                             
CONECT   23   22   57   58   59                                             
CONECT   24   22   25   60   61                                             
CONECT   25   28   24   26   27                                             
CONECT   26   25   27   62   63                                             
CONECT   27   25   26                                                       
CONECT   28   29    2   25   64                                             
CONECT   29   28   65                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END

RDKit          3D

65 66  0  0  0  0  0  0  0  0999 V2000
   -2.9982    3.8326    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447    2.5340    0.8763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0481    2.7944    1.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4968    3.5721    2.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    3.4683    1.1482 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9265    4.4337    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191    2.3892    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027    2.1173    1.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817    1.7431   -0.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    0.6062   -0.9524 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9261    0.4900   -2.4434 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3287    1.7380   -3.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -0.6358   -3.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -0.6363   -0.0563 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9200   -1.8380   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935   -0.9818    0.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7846   -1.4697    1.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -1.9399   -1.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2559   -3.3880   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146   -1.3959   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -1.1784   -2.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426   -1.1123   -0.5517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6832   -2.0985   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995    0.3496   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    1.0495    0.5743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6945    1.7202    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310    0.4407    1.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882    1.4646    1.4864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6894    1.9399    2.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201    4.2402    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    3.6599   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    4.6046    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    2.1409   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    1.8341    2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    3.1479    3.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    4.0457    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    5.2941    2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    3.9401    2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    4.8185    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    0.8135   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593    0.3774   -2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    2.6370   -2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    1.6277   -4.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    1.8865   -3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -0.6890   -3.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -0.3283    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -1.5315   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -2.5914    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -2.3290   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353   -0.0361   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -2.1368    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294   -1.9440   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -3.9955   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555   -3.4790    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -3.8262   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -1.2758    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5006   -1.9383   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0878   -2.0021   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -3.1311   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674    0.3832   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    0.9368   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8057    2.5699    1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3508    1.7518   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    0.5707    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673    1.2880    3.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 22  1  0
 22 23  1  0
 22 20  1  0
 28 29  1  0
 18 16  1  0
  3  4  1  0
  2 28  1  0
  2  1  1  0
 28 25  1  0
 10 11  1  0
 25 24  1  0
 14 15  1  0
 20 21  2  0
 18 20  1  0
  7  8  2  0
 16 14  1  0
 25 26  1  0
 14 10  1  0
 25 27  1  1
 26 27  1  0
 10  9  1  0
 18 19  1  0
  9  7  1  0
 16 17  1  0
  7  5  1  0
  5  6  1  0
  5  3  1  0
 11 13  1  0
  3  2  1  0
 11 12  1  0
 18 52  1  6
 22 56  1  1
 16 50  1  1
 14 46  1  1
 10 40  1  6
 28 64  1  1
 24 60  1  0
 24 61  1  0
  5 36  1  6
  3 34  1  1
  2 33  1  6
 23 57  1  0
 23 58  1  0
 23 59  1  0
 29 65  1  0
  4 35  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 11 41  1  1
 15 47  1  0
 15 48  1  0
 15 49  1  0
 26 62  1  0
 26 63  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 17 51  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
 13 45  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₆O₈

Average Mass

416.5110 Da

Monoisotopic Mass

416.24102 Da

IUPAC Name

(3S,4R,5S,6S,7R,10S,11R,12S,13R,15R)-4,6,12-trihydroxy-10-[(1R)-1-hydroxyethyl]-5,7,11,13,15-pentamethyl-1,9-dioxaspiro[2.13]hexadecane-8,14-dione

Traditional Name

(3S,4R,5S,6S,7R,10S,11R,12S,13R,15R)-4,6,12-trihydroxy-10-[(1R)-1-hydroxyethyl]-5,7,11,13,15-pentamethyl-1,9-dioxaspiro[2.13]hexadecane-8,14-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]2(OC2([H])[H])C([H])([H])[C@]([H])(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H36O8/c1-9-7-21(8-28-21)19(26)12(4)17(25)13(5)20(27)29-18(14(6)22)11(3)16(24)10(2)15(9)23/h9-14,16-19,22,24-26H,7-8H2,1-6H3/t9-,10+,11-,12+,13-,14-,16-,17+,18+,19-,21+/m1/s1

InChI Key

LYGBWKRVYQFDQX-BXDVCLRRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Actinopolyspora sp. YIM90600	JEOL database	Huang, S.-X., et al, Org. Lett. 11, 1353 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Cyclic ketone
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.02	ALOGPS
logP	0.67	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	13.47	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.82 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	103.94 m³·mol⁻¹	ChemAxon
Polarizability	43.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101462359

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang SX, Zhao LX, Tang SK, Jiang CL, Duan Y, Shen B: Erythronolides H and I, new erythromycin congeners from a new halophilic actinomycete Actinopolyspora sp. YIM90600. Org Lett. 2009 Mar 19;11(6):1353-6. doi: 10.1021/ol900143j. [PubMed:19228040 ]
Chen D, Feng J, Huang L, Zhang Q, Wu J, Zhu X, Duan Y, Xu Z: Identification and characterization of a new erythromycin biosynthetic gene cluster in Actinopolyspora erythraea YIM90600, a novel erythronolide-producing halophilic actinomycete isolated from salt field. PLoS One. 2014 Sep 24;9(9):e108129. doi: 10.1371/journal.pone.0108129. eCollection 2014. [PubMed:25250723 ]
Huang, S.-X., et al. (2009). Huang, S.-X., et al, Org. Lett. 11, 1353 (2009). Org. Lett..

Showing NP-Card for erythronolide H (NP0038483)

MOL for NP0038483 (erythronolide H)

3D MOL for NP0038483 (erythronolide H)

3D SDF for NP0038483 (erythronolide H)

3D-SDF for NP0038483 (erythronolide H)

PDB for NP0038483 (erythronolide H)

3D PDB for NP0038483 (erythronolide H)

SMILES for NP0038483 (erythronolide H)

INCHI for NP0038483 (erythronolide H)

Structure for NP0038483 (erythronolide H)

3D Structure for NP0038483 (erythronolide H)