NP-MRD: Showing NP-Card for Ymf 1029E (NP0007751)

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Record Information

Version

2.0

Created at

2020-12-09 04:32:55 UTC

Updated at

2021-07-15 16:58:26 UTC

NP-MRD ID

NP0007751

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ymf 1029E

Provided By

NPAtlas

Description

Ymf 1029E is found in Unknown-fungus sp. 1.01029. Based on a literature review very few articles have been published on Ymf 1029E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121123D          

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M  END

     RDKit          3D

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  Mrv1652306242121123D          

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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30  2  1  0  0  0  0
  8  3  2  0  0  0  0
 20  9  1  0  0  0  0
 23 21  1  0  0  0  0
 30 26  1  0  0  0  0
 19  7  1  0  0  0  0
 17 11  2  0  0  0  0
 24 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 37  1  0  0  0  0
 21 38  1  6  0  0  0
 23 39  1  6  0  0  0
 24 40  1  1  0  0  0
 25 41  1  0  0  0  0
 26 42  1  1  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C3=C(O[C@@]45O[C@]3(OC3=C([H])C([H])=C([H])C(C(=O)[C@]6(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]46[H])=C53)[C@]3([H])O[C@]3([H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H18O8/c24-10-6-7-12-16-14(10)17(25)18-20(28-18)23(16)30-11-4-1-3-9-15(11)22(29-12,31-23)13-5-2-8-21(13,27)19(9)26/h1,3-4,6-7,13,17-18,20,24-25,27H,2,5,8H2/t13-,17-,18-,20-,21+,22-,23+/m1/s1

> <INCHI_KEY>
PGWYTUHCGYSVOJ-VICRBMHYSA-N

> <FORMULA>
C23H18O8

> <MOLECULAR_WEIGHT>
422.389

> <EXACT_MASS>
422.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.401098291893305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,8R,9R,11R,12S,20S,24R)-6,8,20-trihydroxy-2,10,13,26-tetraoxaoctacyclo[12.10.1.1^{1,12}.1^{3,7}.0^{9,11}.0^{18,25}.0^{20,24}.0^{12,27}]heptacosa-3(27),4,6,14,16,18(25)-hexaen-19-one

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.670682242999999

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.481550502512025

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.871653021758549

> <JCHEM_PKA_STRONGEST_BASIC>
-3.691421129790208

> <JCHEM_POLAR_SURFACE_AREA>
117.98000000000002

> <JCHEM_REFRACTIVITY>
102.2208

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8R,9R,11R,12S,20S,24R)-6,8,20-trihydroxy-2,10,13,26-tetraoxaoctacyclo[12.10.1.1^{1,12}.1^{3,7}.0^{9,11}.0^{18,25}.0^{20,24}.0^{12,27}]heptacosa-3(27),4,6,14,16,18(25)-hexaen-19-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 56  0  0  0  0  0  0  0  0999 V2000
   -4.7320    0.7096    1.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559    0.6476    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    1.6448    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    2.9040    1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    3.8403    1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    3.4952    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    2.2440    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    1.3158    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -0.0190    0.3799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0114   -0.6141    1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -1.0092    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969   -2.0647    1.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -2.3387    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -1.5693    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   -1.8203    0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -0.4826   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -0.2331    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    0.8817   -0.2646 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0307    1.8066    0.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    0.2702   -0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    1.6040   -1.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2488    0.9129   -2.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407    1.3708   -1.6604 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0553    0.3541   -0.9678 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8161   -0.4218   -1.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163   -0.9241    0.1493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7239   -1.9862   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101   -2.6481   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714   -1.5704   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283   -0.3426   -0.2983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1612    0.2147   -1.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718    3.1773    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    4.8236    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    4.2106    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -2.6689    2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.1829    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -2.6033    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    2.6402   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    2.2423   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214    0.9146   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    0.1702   -2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -1.4583    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305   -2.7024   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -1.4958   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132   -2.9973   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -3.4723   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388   -1.4624   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -1.8373    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955   -0.4698   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30  2  1  0
  8  3  2  0
 20  9  1  0
 23 21  1  0
 30 26  1  0
 19  7  1  0
 17 11  2  0
 24 16  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 21 38  1  6
 23 39  1  6
 24 40  1  1
 25 41  1  0
 26 42  1  1
 27 43  1  0
 27 44  1  0
 28 45  1  0
 28 46  1  0
 29 47  1  0
 29 48  1  0
 31 49  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  O   UNK     0      -4.732   0.710   1.308  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.656   0.648   0.728  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.596   1.645   1.027  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.936   2.904   1.469  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.934   3.840   1.702  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.618   3.495   1.489  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.289   2.244   1.052  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.283   1.316   0.822  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.794  -0.019   0.380  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.011  -0.614   1.447  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.295  -1.009   1.232  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.897  -2.065   1.834  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.217  -2.339   1.518  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.916  -1.569   0.618  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.251  -1.820   0.279  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.316  -0.483  -0.009  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.027  -0.233   0.313  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.213   0.882  -0.265  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.031   1.807   0.803  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.036   0.270  -0.696  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.892   1.604  -1.379  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.249   0.913  -2.535  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.241   1.371  -1.660  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.055   0.354  -0.968  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.816  -0.422  -1.855  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.916  -0.924   0.149  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.724  -1.986  -0.911  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.110  -2.648  -0.892  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.071  -1.570  -0.369  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.228  -0.343  -0.298  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.161   0.215  -1.571  0.00  0.00           O+0
HETATM   32  H   UNK     0      -3.972   3.177   1.639  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.170   4.824   2.045  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.200   4.211   1.663  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.339  -2.669   2.544  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.712  -3.183   1.993  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.715  -2.603   0.718  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.469   2.640  -1.538  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.868   2.242  -2.042  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.821   0.915  -0.341  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.524   0.170  -2.205  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.144  -1.458   1.109  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.931  -2.702  -0.678  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.641  -1.496  -1.890  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.413  -2.997  -1.882  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.042  -3.472  -0.131  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.939  -1.462  -1.070  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.392  -1.837   0.659  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.396  -0.470  -2.257  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6   33                                                  
CONECT    6    5    7   34                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    9    3                                                  
CONECT    9    8   10   26   20                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   35                                                  
CONECT   13   12   14   36                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   37                                                       
CONECT   16   14   17   24                                                  
CONECT   17   16   18   11                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18    7                                                       
CONECT   20   18    9                                                       
CONECT   21   18   22   23   38                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   21   39                                             
CONECT   24   23   25   16   40                                             
CONECT   25   24   41                                                       
CONECT   26    9   27   30   42                                             
CONECT   27   26   28   43   44                                             
CONECT   28   27   29   45   46                                             
CONECT   29   28   30   47   48                                             
CONECT   30   29   31    2   26                                             
CONECT   31   30   49                                                       
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   21                                                            
CONECT   39   23                                                            
CONECT   40   24                                                            
CONECT   41   25                                                            
CONECT   42   26                                                            
CONECT   43   27                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
CONECT   48   29                                                            
CONECT   49   31                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

RDKit          3D

49 56  0  0  0  0  0  0  0  0999 V2000
   -4.7320    0.7096    1.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559    0.6476    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    1.6448    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    2.9040    1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    3.8403    1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    3.4952    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    2.2440    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833    1.3158    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -0.0190    0.3799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0114   -0.6141    1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -1.0092    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969   -2.0647    1.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -2.3387    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -1.5693    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2508   -1.8203    0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -0.4826   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -0.2331    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    0.8817   -0.2646 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0307    1.8066    0.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    0.2702   -0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    1.6040   -1.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2488    0.9129   -2.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407    1.3708   -1.6604 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0553    0.3541   -0.9678 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8161   -0.4218   -1.8548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163   -0.9241    0.1493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7239   -1.9862   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101   -2.6481   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714   -1.5704   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283   -0.3426   -0.2983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1612    0.2147   -1.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718    3.1773    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    4.8236    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    4.2106    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -2.6689    2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.1829    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -2.6033    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    2.6402   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    2.2423   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214    0.9146   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    0.1702   -2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -1.4583    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305   -2.7024   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414   -1.4958   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132   -2.9973   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424   -3.4723   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388   -1.4624   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -1.8373    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955   -0.4698   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30  2  1  0
  8  3  2  0
 20  9  1  0
 23 21  1  0
 30 26  1  0
 19  7  1  0
 17 11  2  0
 24 16  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 21 38  1  6
 23 39  1  6
 24 40  1  1
 25 41  1  0
 26 42  1  1
 27 43  1  0
 27 44  1  0
 28 45  1  0
 28 46  1  0
 29 47  1  0
 29 48  1  0
 31 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₃H₁₈O₈

Average Mass

422.3890 Da

Monoisotopic Mass

422.10017 Da

IUPAC Name

(1R,8R,9R,11R,12S,20S,24R)-6,8,20-trihydroxy-2,10,13,26-tetraoxaoctacyclo[12.10.1.1^{1,12}.1^{3,7}.0^{9,11}.0^{18,25}.0^{20,24}.0^{12,27}]heptacosa-3(27),4,6,14,16,18(25)-hexaen-19-one

Traditional Name

(1R,8R,9R,11R,12S,20S,24R)-6,8,20-trihydroxy-2,10,13,26-tetraoxaoctacyclo[12.10.1.1^{1,12}.1^{3,7}.0^{9,11}.0^{18,25}.0^{20,24}.0^{12,27}]heptacosa-3(27),4,6,14,16,18(25)-hexaen-19-one

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H]2O[C@H]2[C@]23OC4=CC=CC5=C4[C@](OC4=C2C1=C(O)C=C4)(O3)[C@@H]1CCC[C@@]1(O)C5=O

InChI Identifier

InChI=1S/C23H18O8/c24-10-6-7-12-16-14(10)17(25)18-20(28-18)23(16)30-11-4-1-3-9-15(11)22(29-12,31-23)13-5-2-8-21(13,27)19(9)26/h1,3-4,6-7,13,17-18,20,24-25,27H,2,5,8H2/t13-,17-,18-,20-,21+,22-,23+/m1/s1

InChI Key

PGWYTUHCGYSVOJ-VICRBMHYSA-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
Unknown-fungus sp. 1.01029	NPAtlas	18479163

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	1.75	ALOGPS
logP	2.67	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	117.98 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	102.22 m³·mol⁻¹	ChemAxon
Polarizability	41.4 Å³	ChemAxon
Number of Rings	8	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

NPAtlas ID

NPA008727

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24703973

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24899656

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ymf 1029E (NP0007751)

MOL for NP0007751 (Ymf 1029E)

3D MOL for NP0007751 (Ymf 1029E)

3D SDF for NP0007751 (Ymf 1029E)

3D-SDF for NP0007751 (Ymf 1029E)

PDB for NP0007751 (Ymf 1029E)

3D PDB for NP0007751 (Ymf 1029E)

SMILES for NP0007751 (Ymf 1029E)

INCHI for NP0007751 (Ymf 1029E)

Structure for NP0007751 (Ymf 1029E)

3D Structure for NP0007751 (Ymf 1029E)