Showing metabocard for Methoxy-macrolactin 3 (MMDBc0009016)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 01:40:37 UTC
Update Date2022-08-31 06:29:28 UTC
Metabolite IDMMDBc0009016
Metabolite Identification
Common NameMethoxy-macrolactin 3
DescriptionMethoxy-macrolactin 3 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. Methoxy-macrolactin 3 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb42f66b78>


  Mrv1652305152103402D          

 62 63  0  0  1  0            999 V2000
    0.9167   -3.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -6.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5339   -1.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x00007fdb42f66b78>

Download
3D SDF for #<Metabolite:0x00007fdb42f66b78>

  Mrv1652305152103402D          

 62 63  0  0  1  0            999 V2000
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  6  3  2  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0009016

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C1=C(\[H])/C(/[H])=C([H])\C([H])(CCC[C@@]([H])(C)OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])/C[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C([H])=C([H])\C([H])=C([H])/C[C@]([H])(O)C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O10/c1-22-13-12-19-24(38-2)16-8-3-6-14-23(33)15-7-4-9-17-25(18-10-5-11-20-27(34)39-22)40-31-30(37)29(36)28(35)26(21-32)41-31/h3-11,16-17,20,22-26,28-33,35-37H,12-15,18-19,21H2,1-2H3/b6-3+,7-4-,10-5+,16-8-,17-9?,20-11-/t22-,23-,24?,25-,26-,28-,29+,30-,31-/m1/s1

> <INCHI_KEY>
ANHCGTXOAYQDKJ-YNKQCMAVSA-N

> <FORMULA>
C31H46O10

> <MOLECULAR_WEIGHT>
578.699

> <EXACT_MASS>
578.309097681

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.68040679383756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5E,8S,11Z,14R,16E,18Z,24R)-14-hydroxy-20-methoxy-24-methyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-3,5,9,11,16,18-hexaen-2-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.458429701999999

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199907740182734

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210094470832292

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2822362794631603

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
160.68720000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5E,8S,11Z,14R,16E,18Z,24R)-14-hydroxy-20-methoxy-24-methyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-3,5,9,11,16,18-hexaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb42f66b78>
Download
PDB for #<Metabolite:0x00007fdb42f66b78>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       1.711  -5.660   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.377 -12.329   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.627 -15.078   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.852 -10.906   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.576  -4.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.154 -14.877   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.263 -12.329   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.204 -14.488   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.053  -9.380   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.103  -4.271   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.154  -3.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.254  -9.380   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.455  -7.853   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.680 -15.078   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.325 -13.551   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.982 -13.551   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.852  -7.853   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.325  -5.208   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.455 -10.906   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.627  -3.681   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.264  -1.040   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.045  -6.430   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.103 -14.488   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.045 -12.329   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.263  -6.430   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.930  -1.810   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.204  -4.271   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.596  -1.040   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.263  -1.810   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.263  -3.350   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.596  -4.120   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.264   0.500   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.873 -15.822   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.434  -2.937   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.596   0.500   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.929  -1.040   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.929  -4.120   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.711 -13.099   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.982  -5.208   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.596  -5.660   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      15.930  -3.350   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0       6.426 -16.605   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      15.339 -11.305   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.178  -5.557   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.154 -13.337   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      14.596 -13.099   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.434 -15.822   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      15.593  -9.380   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      11.065  -2.731   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.355  -1.954   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.893 -14.640   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      15.339  -7.454   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.228  -2.194   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.378  -7.200   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      10.333 -13.155   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.378 -11.559   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.929  -7.200   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      15.930  -0.270   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      13.263  -0.270   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      14.596  -2.580   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      11.929  -2.580   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      13.263  -4.890   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
CONECT    2   38                                                            
CONECT    3    6    8   42                                                  
CONECT    4    7    9   43                                                  
CONECT    5   10   11   44                                                  
CONECT    6    3   14   45                                                  
CONECT    7    4   15   46                                                  
CONECT    8    3   16   47                                                  
CONECT    9    4   17   48                                                  
CONECT   10    5   18   49                                                  
CONECT   11    5   20   50                                                  
CONECT   12   13   19                                                       
CONECT   13   12   22                                                       
CONECT   14    6   23                                                       
CONECT   15    7   23                                                       
CONECT   16    8   24   51                                                  
CONECT   17    9   25   52                                                  
CONECT   18   10   25                                                       
CONECT   19   12   24                                                       
CONECT   20   11   27   53                                                  
CONECT   21   26   32                                                       
CONECT   22    1   13   39   54                                             
CONECT   23   14   15   33   55                                             
CONECT   24   16   19   38   56                                             
CONECT   25   17   18   40   57                                             
CONECT   26   21   28   41   58                                             
CONECT   27   20   34   39                                                  
CONECT   28   26   29   35   59                                             
CONECT   29   28   30   36   60                                             
CONECT   30   29   31   37   61                                             
CONECT   31   30   40   41   62                                             
CONECT   32   21                                                            
CONECT   33   23                                                            
CONECT   34   27                                                            
CONECT   35   28                                                            
CONECT   36   29                                                            
CONECT   37   30                                                            
CONECT   38    2   24                                                       
CONECT   39   22   27                                                       
CONECT   40   25   31                                                       
CONECT   41   26   31                                                       
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   20                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   31                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

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3D PDB for #<Metabolite:0x00007fdb42f66b78>
Download
SMILES for #<Metabolite:0x00007fdb42f66b78>
[H]\C1=C(\[H])/C(/[H])=C([H])\C([H])(CCC[C@@]([H])(C)OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])/C[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C([H])=C([H])\C([H])=C([H])/C[C@]([H])(O)C1)OC
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INCHI for #<Metabolite:0x00007fdb42f66b78>
InChI=1S/C31H46O10/c1-22-13-12-19-24(38-2)16-8-3-6-14-23(33)15-7-4-9-17-25(18-10-5-11-20-27(34)39-22)40-31-30(37)29(36)28(35)26(21-32)41-31/h3-11,16-17,20,22-26,28-33,35-37H,12-15,18-19,21H2,1-2H3/b6-3+,7-4-,10-5+,16-8-,17-9?,20-11-/t22-,23-,24?,25-,26-,28-,29+,30-,31-/m1/s1
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SynonymsNot Available
Molecular FormulaC31H46O10
Average Mass578.699
Monoisotopic Mass578.309097681
IUPAC Name(3Z,5E,8S,11Z,14R,16E,18Z,24R)-14-hydroxy-20-methoxy-24-methyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-3,5,9,11,16,18-hexaen-2-one
Traditional Name(3Z,5E,8S,11Z,14R,16E,18Z,24R)-14-hydroxy-20-methoxy-24-methyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-3,5,9,11,16,18-hexaen-2-one
CAS Registry NumberNot Available
SMILES
[H]\C1=C(\[H])/C(/[H])=C([H])\C([H])(CCC[C@@]([H])(C)OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])/C[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C([H])=C([H])\C([H])=C([H])/C[C@]([H])(O)C1)OC
InChI Identifier
InChI=1S/C31H46O10/c1-22-13-12-19-24(38-2)16-8-3-6-14-23(33)15-7-4-9-17-25(18-10-5-11-20-27(34)39-22)40-31-30(37)29(36)28(35)26(21-32)41-31/h3-11,16-17,20,22-26,28-33,35-37H,12-15,18-19,21H2,1-2H3/b6-3+,7-4-,10-5+,16-8-,17-9?,20-11-/t22-,23-,24?,25-,26-,28-,29+,30-,31-/m1/s1
InChI KeyANHCGTXOAYQDKJ-YNKQCMAVSA-N