MiMeDB: Showing metabocard for Apratoxin H (MMDBc0002334)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 20:46:28 UTC

Update Date

2022-08-31 06:19:18 UTC

Metabolite ID

MMDBc0002334

Metabolite Identification

Common Name

Apratoxin H

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142122462D          

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M  END


  Mrv1652305142122462D          

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M  END
> <DATABASE_ID>
MMDBc0002334

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(CC)[C@]1([H])N(C)C(=O)[C@]([H])(C)N(C)C(=O)[C@]([H])(CC2=CC=C(OC)C=C2)N=C(O)C(C)=C[C@@]2([H])CSC(=N2)[C@@]([H])(C)[C@@]([H])(O)C[C@]([H])(C)C[C@]([H])(OC(=O)[C@]2([H])CCCCN2C1=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H71N5O8S/c1-13-28(3)39-44(56)51-21-15-14-16-36(51)45(57)59-38(46(7,8)9)23-27(2)22-37(52)30(5)41-47-33(26-60-41)24-29(4)40(53)48-35(25-32-17-19-34(58-12)20-18-32)43(55)49(10)31(6)42(54)50(39)11/h17-20,24,27-28,30-31,33,35-39,52H,13-16,21-23,25-26H2,1-12H3,(H,48,53)/t27-,28-,30-,31-,33-,35-,36-,37-,38-,39-/m0/s1

> <INCHI_KEY>
VCMQMWKGIHWSPX-BSMJCHRZSA-N

> <FORMULA>
C46H71N5O8S

> <MOLECULAR_WEIGHT>
854.16

> <EXACT_MASS>
853.50233544

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
94.45406639482009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5S,7S,10S,17S,20S,23S,28S)-17-[(2S)-butan-2-yl]-7-tert-butyl-3,25-dihydroxy-23-[(4-methoxyphenyl)methyl]-2,5,18,20,21,26-hexamethyl-8-oxa-30-thia-15,18,21,24,31-pentaazatricyclo[26.2.1.0^{10,15}]hentriaconta-1(31),24,26-triene-9,16,19,22-tetrone

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
6.65933657424058

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.806799692265567

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.904797167108424

> <JCHEM_PKA_STRONGEST_BASIC>
3.9470127685431593

> <JCHEM_POLAR_SURFACE_AREA>
161.63999999999996

> <JCHEM_REFRACTIVITY>
235.79420000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,5S,7S,10S,17S,20S,23S,28S)-17-[(2S)-butan-2-yl]-7-tert-butyl-3,25-dihydroxy-23-[(4-methoxyphenyl)methyl]-2,5,18,20,21,26-hexamethyl-8-oxa-30-thia-15,18,21,24,31-pentaazatricyclo[26.2.1.0^{10,15}]hentriaconta-1(31),24,26-triene-9,16,19,22-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0       2.319  -8.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.445  -0.072   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.327  -6.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.406  -7.868   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.856  -0.648   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.360 -13.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.806   0.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.034  -1.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.605   1.769   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.387 -13.707   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.832 -10.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.961 -12.799   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.832  -8.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.365  -1.997   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.821  -3.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.878  -2.283   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.927 -14.563   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.421 -11.942   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.440 -14.849   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.934 -12.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.331  -4.987   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.821   1.698   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.837   1.138   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.384  -6.129   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.904 -12.824   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.948  -4.592   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.505   0.898   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.836  -7.608   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.893  -7.582   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.394  -0.727   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.364 -11.968   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.417 -13.110   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.388  -4.961   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.444 -13.681   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.395 -11.371   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.848  -4.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.988   0.694   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.833  -0.030   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.349  -7.893   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.889  -8.750   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.882  -2.340   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.855 -10.514   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.881 -11.085   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.353  -6.725   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.338  -2.651   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.320   0.256   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      11.878  -3.508   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      11.399 -10.203   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0       7.877 -12.253   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       6.859  -9.347   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0       6.844  -5.272   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0      14.487   1.049   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.376  -8.464   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.341 -10.229   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       8.372  -9.632   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.867  -7.011   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       5.825  -2.365   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      16.957 -13.967   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       8.342  -1.483   0.000  0.00  0.00           O+0
HETATM   60  S   UNK     0      14.233  -3.079   0.000  0.00  0.00           S+0
HETATM   61  H   UNK     0      10.196   2.406   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.323  -7.322   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      13.932  -0.806   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.851 -11.682   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      13.188  -6.277   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.391 -12.539   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.287  -4.652   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      13.353   2.190   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.324   1.423   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.840  -6.440   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   46                                                            
CONECT    8   46                                                            
CONECT    9   46                                                            
CONECT   10   49                                                            
CONECT   11   50                                                            
CONECT   12   58                                                            
CONECT   13    1   28                                                       
CONECT   14   15   16                                                       
CONECT   15   14   21                                                       
CONECT   16   14   36                                                       
CONECT   17   19   32                                                       
CONECT   18   20   32                                                       
CONECT   19   17   34                                                       
CONECT   20   18   34                                                       
CONECT   21   15   51                                                       
CONECT   22   27   37                                                       
CONECT   23   27   38                                                       
CONECT   24   29   33                                                       
CONECT   25   32   35                                                       
CONECT   26   33   60                                                       
CONECT   27    2   22   23   61                                             
CONECT   28    3   13   39   62                                             
CONECT   29    4   24   40                                                  
CONECT   30    5   37   41   63                                             
CONECT   31    6   42   49   64                                             
CONECT   32   17   18   25                                                  
CONECT   33   24   26   47   65                                             
CONECT   34   19   20   58                                                  
CONECT   35   25   43   48   66                                             
CONECT   36   16   45   51   67                                             
CONECT   37   22   30   52   68                                             
CONECT   38   23   46   59   69                                             
CONECT   39   28   44   50   70                                             
CONECT   40   29   48   53                                                  
CONECT   41   30   47   60                                                  
CONECT   42   31   50   54                                                  
CONECT   43   35   49   55                                                  
CONECT   44   39   51   56                                                  
CONECT   45   36   57   59                                                  
CONECT   46    7    8    9   38                                             
CONECT   47   33   41                                                       
CONECT   48   35   40                                                       
CONECT   49   10   31   43                                                  
CONECT   50   11   39   42                                                  
CONECT   51   21   36   44                                                  
CONECT   52   37                                                            
CONECT   53   40                                                            
CONECT   54   42                                                            
CONECT   55   43                                                            
CONECT   56   44                                                            
CONECT   57   45                                                            
CONECT   58   12   34                                                       
CONECT   59   38   45                                                       
CONECT   60   26   41                                                       
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   33                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  146    0
END

Synonyms

Not Available

Molecular Formula

C₄₆H₇₁N₅O₈S

Average Mass

854.16

Monoisotopic Mass

853.50233544

IUPAC Name

(2S,3S,5S,7S,10S,17S,20S,23S,28S)-17-[(2S)-butan-2-yl]-7-tert-butyl-3,25-dihydroxy-23-[(4-methoxyphenyl)methyl]-2,5,18,20,21,26-hexamethyl-8-oxa-30-thia-15,18,21,24,31-pentaazatricyclo[26.2.1.0^{10,15}]hentriaconta-1(31),24,26-triene-9,16,19,22-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@](C)(CC)[C@]1([H])N(C)C(=O)[C@]([H])(C)N(C)C(=O)[C@]([H])(CC2=CC=C(OC)C=C2)N=C(O)C(C)=C[C@@]2([H])CSC(=N2)[C@@]([H])(C)[C@@]([H])(O)C[C@]([H])(C)C[C@]([H])(OC(=O)[C@]2([H])CCCCN2C1=O)C(C)(C)C

InChI Identifier

InChI=1S/C46H71N5O8S/c1-13-28(3)39-44(56)51-21-15-14-16-36(51)45(57)59-38(46(7,8)9)23-27(2)22-37(52)30(5)41-47-33(26-60-41)24-29(4)40(53)48-35(25-32-17-19-34(58-12)20-18-32)43(55)49(10)31(6)42(54)50(39)11/h17-20,24,27-28,30-31,33,35-39,52H,13-16,21-23,25-26H2,1-12H3,(H,48,53)/t27-,28-,30-,31-,33-,35-,36-,37-,38-,39-/m0/s1

InChI Key

VCMQMWKGIHWSPX-BSMJCHRZSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0027 g/L	ALOGPS
logP	5.29	ALOGPS
logP	6.66	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	5.9	ChemAxon
pKa (Strongest Basic)	3.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	161.64 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	235.79 m³·mol⁻¹	ChemAxon
Polarizability	94.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Cyanobacteria	1	Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Apratoxin H (MMDBc0002334)

MOL for #<Metabolite:0x00007fdb30d3d548>

3D MOL for #<Metabolite:0x00007fdb30d3d548>

3D SDF for #<Metabolite:0x00007fdb30d3d548>

3D-SDF for #<Metabolite:0x00007fdb30d3d548>

PDB for #<Metabolite:0x00007fdb30d3d548>

3D PDB for #<Metabolite:0x00007fdb30d3d548>

SMILES for #<Metabolite:0x00007fdb30d3d548>

INCHI for #<Metabolite:0x00007fdb30d3d548>

Structure for #<Metabolite:0x00007fdb30d3d548>

3D Structure for #<Metabolite:0x00007fdb30d3d548>