MiMeDB: Showing metabocard for Putisolvin I (MMDBc0020369)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:22:31 UTC

Update Date

2022-08-31 06:46:41 UTC

Metabolite ID

MMDBc0020369

Metabolite Identification

Common Name

Putisolvin I

Description

Putisolvin I belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Putisolvin I is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152112222D          

 97 97  0  0  0  0            999 V2000
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M  END


  Mrv1652305152112222D          

 97 97  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0020369

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCC(O)=NC(CC(C)C)C(O)=NC(CCC(O)=O)C(O)=NC(CC(C)C)C(O)=NC(C(C)CC)C(O)=NC(CCC(O)=N)C(O)=NC(CO)C(O)=NC(C(C)C)C(O)=NC(C(C)CC)C(O)=NC1COC(=O)C(CO)N=C(O)C(N=C(O)C(CC(C)C)N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C65H113N13O19/c1-16-19-20-21-48(82)67-41(26-32(4)5)56(87)68-40(23-25-49(83)84)54(85)70-43(28-34(8)9)58(89)77-52(37(14)17-2)63(94)69-39(22-24-47(66)81)55(86)72-44(29-79)59(90)76-51(36(12)13)62(93)78-53(38(15)18-3)64(95)74-46-31-97-65(96)45(30-80)73-61(92)50(35(10)11)75-57(88)42(27-33(6)7)71-60(46)91/h32-46,50-53,79-80H,16-31H2,1-15H3,(H2,66,81)(H,67,82)(H,68,87)(H,69,94)(H,70,85)(H,71,91)(H,72,86)(H,73,92)(H,74,95)(H,75,88)(H,76,90)(H,77,89)(H,78,93)(H,83,84)

> <INCHI_KEY>
ATBTWVUHMOVISW-UHFFFAOYSA-N

> <FORMULA>
C65H113N13O19

> <MOLECULAR_WEIGHT>
1380.691

> <EXACT_MASS>
1379.827568471

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
210

> <JCHEM_AVERAGE_POLARIZABILITY>
149.42172618779347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[1-({1-[(1-{[2-hydroxy-1-({2-methyl-1-[(2-methyl-1-{[5,8,11-trihydroxy-3-(hydroxymethyl)-9-(2-methylpropyl)-2-oxo-6-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-12-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-4-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-methylpentylidene}amino)butanoic acid

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
10.239467696000002

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1038018405149104

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6893683076593993

> <JCHEM_POLAR_SURFACE_AREA>
539.2200000000003

> <JCHEM_REFRACTIVITY>
366.5864999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[1-({1-[(1-{[2-hydroxy-1-({2-methyl-1-[(2-methyl-1-{[5,8,11-trihydroxy-3-(hydroxymethyl)-6-isopropyl-9-(2-methylpropyl)-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-12-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-4-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-methylpentylidene}amino)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
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HETATM    3  C   UNK     0       6.524 -17.930   0.000  0.00  0.00           C+0
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HETATM    5  C   UNK     0     -16.149 -12.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.344 -29.360   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.354 -26.891   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.149 -26.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.482 -24.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.688 -31.332   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.698 -28.863   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.523 -24.860   0.000  0.00  0.00           C+0
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HETATM   27  C   UNK     0       6.987 -29.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.815 -24.090   0.000  0.00  0.00           C+0
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HETATM   30  C   UNK     0      13.095 -24.312   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.132 -23.344   0.000  0.00  0.00           C+0
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HETATM   34  C   UNK     0     -16.149 -24.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.481 -29.806   0.000  0.00  0.00           C+0
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HETATM   38  C   UNK     0       5.190 -20.240   0.000  0.00  0.00           C+0
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HETATM   84  O   UNK     0     -22.817 -19.470   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -14.815 -19.470   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -5.479 -20.240   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -14.815 -17.930   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       7.195 -30.526   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0     -13.481 -20.240   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      -1.478 -24.090   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0       5.134 -25.396   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       9.422 -27.114   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       2.523 -20.240   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -9.480 -24.090   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       7.858 -21.780   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0       9.247 -25.622   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0       9.657 -23.136   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   32                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7   33                                                            
CONECT    8   34                                                            
CONECT    9   34                                                            
CONECT   10   35                                                            
CONECT   11   35                                                            
CONECT   12   36                                                            
CONECT   13   36                                                            
CONECT   14   37                                                            
CONECT   15   38                                                            
CONECT   16    1   19                                                       
CONECT   17    2   37                                                       
CONECT   18    3   38                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   48                                                       
CONECT   22   24   39                                                       
CONECT   23   25   40                                                       
CONECT   24   22   47                                                       
CONECT   25   23   49                                                       
CONECT   26   32   41                                                       
CONECT   27   33   42                                                       
CONECT   28   34   43                                                       
CONECT   29   44   79                                                       
CONECT   30   45   80                                                       
CONECT   31   46   97                                                       
CONECT   32    4    5   26                                                  
CONECT   33    6    7   27                                                  
CONECT   34    8    9   28                                                  
CONECT   35   10   11   50                                                  
CONECT   36   12   13   51                                                  
CONECT   37   14   17   52                                                  
CONECT   38   15   18   53                                                  
CONECT   39   22   55   69                                                  
CONECT   40   23   54   68                                                  
CONECT   41   26   56   67                                                  
CONECT   42   27   57   71                                                  
CONECT   43   28   58   70                                                  
CONECT   44   29   59   72                                                  
CONECT   45   30   65   73                                                  
CONECT   46   31   60   74                                                  
CONECT   47   24   66   81                                                  
CONECT   48   21   67   82                                                  
CONECT   49   25   83   84                                                  
CONECT   50   35   61   75                                                  
CONECT   51   36   62   76                                                  
CONECT   52   37   63   77                                                  
CONECT   53   38   64   78                                                  
CONECT   54   40   70   85                                                  
CONECT   55   39   72   86                                                  
CONECT   56   41   68   87                                                  
CONECT   57   42   75   88                                                  
CONECT   58   43   77   89                                                  
CONECT   59   44   76   90                                                  
CONECT   60   46   71   91                                                  
CONECT   61   50   73   92                                                  
CONECT   62   51   78   93                                                  
CONECT   63   52   69   94                                                  
CONECT   64   53   74   95                                                  
CONECT   65   45   96   97                                                  
CONECT   66   47                                                            
CONECT   67   41   48                                                       
CONECT   68   40   56                                                       
CONECT   69   39   63                                                       
CONECT   70   43   54                                                       
CONECT   71   42   60                                                       
CONECT   72   44   55                                                       
CONECT   73   45   61                                                       
CONECT   74   46   64                                                       
CONECT   75   50   57                                                       
CONECT   76   51   59                                                       
CONECT   77   52   58                                                       
CONECT   78   53   62                                                       
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   47                                                            
CONECT   82   48                                                            
CONECT   83   49                                                            
CONECT   84   49                                                            
CONECT   85   54                                                            
CONECT   86   55                                                            
CONECT   87   56                                                            
CONECT   88   57                                                            
CONECT   89   58                                                            
CONECT   90   59                                                            
CONECT   91   60                                                            
CONECT   92   61                                                            
CONECT   93   62                                                            
CONECT   94   63                                                            
CONECT   95   64                                                            
CONECT   96   65                                                            
CONECT   97   31   65                                                       
MASTER        0    0    0    0    0    0    0    0   97    0  194    0
END

Synonyms

Not Available

Molecular Formula

C₆₅H₁₁₃N₁₃O₁₉

Average Mass

1380.691

Monoisotopic Mass

1379.827568471

IUPAC Name

4-{[1-({1-[(1-{[2-hydroxy-1-({2-methyl-1-[(2-methyl-1-{[5,8,11-trihydroxy-3-(hydroxymethyl)-9-(2-methylpropyl)-2-oxo-6-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-12-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-4-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-methylpentylidene}amino)butanoic acid

Traditional Name

4-{[1-({1-[(1-{[2-hydroxy-1-({2-methyl-1-[(2-methyl-1-{[5,8,11-trihydroxy-3-(hydroxymethyl)-6-isopropyl-9-(2-methylpropyl)-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-12-yl]-C-hydroxycarbonimidoyl}butyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-4-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-methylpentylidene}amino)butanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)=NC(CC(C)C)C(O)=NC(CCC(O)=O)C(O)=NC(CC(C)C)C(O)=NC(C(C)CC)C(O)=NC(CCC(O)=N)C(O)=NC(CO)C(O)=NC(C(C)C)C(O)=NC(C(C)CC)C(O)=NC1COC(=O)C(CO)N=C(O)C(N=C(O)C(CC(C)C)N=C1O)C(C)C

InChI Identifier

InChI=1S/C65H113N13O19/c1-16-19-20-21-48(82)67-41(26-32(4)5)56(87)68-40(23-25-49(83)84)54(85)70-43(28-34(8)9)58(89)77-52(37(14)17-2)63(94)69-39(22-24-47(66)81)55(86)72-44(29-79)59(90)76-51(36(12)13)62(93)78-53(38(15)18-3)64(95)74-46-31-97-65(96)45(30-80)73-61(92)50(35(10)11)75-57(88)42(27-33(6)7)71-60(46)91/h32-46,50-53,79-80H,16-31H2,1-15H3,(H2,66,81)(H,67,82)(H,68,87)(H,69,94)(H,70,85)(H,71,91)(H,72,86)(H,73,92)(H,74,95)(H,75,88)(H,76,90)(H,77,89)(H,78,93)(H,83,84)

InChI Key

ATBTWVUHMOVISW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Glutamic acid or derivatives
Macrolide lactam
Isoleucine or derivatives
Leucine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Valine or derivatives
Serine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Fatty acyl
Fatty acid
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid ester
Lactone
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Carboxylic acid derivative
Azacycle
Carboxylic acid
Organoheterocyclic compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.038 g/L	ALOGPS
logP	2.03	ALOGPS
logP	10.24	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.69	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	539.22 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	366.59 m³·mol⁻¹	ChemAxon
Polarizability	149.42 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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	Proteobacteria	1	Human	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444437

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588800

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

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 Putisolvin I (MMDBc0020369)

MOL for #<Metabolite:0x00007fecec01b748>

3D MOL for #<Metabolite:0x00007fecec01b748>

3D SDF for #<Metabolite:0x00007fecec01b748>

3D-SDF for #<Metabolite:0x00007fecec01b748>

PDB for #<Metabolite:0x00007fecec01b748>

3D PDB for #<Metabolite:0x00007fecec01b748>

SMILES for #<Metabolite:0x00007fecec01b748>

INCHI for #<Metabolite:0x00007fecec01b748>

Structure for #<Metabolite:0x00007fecec01b748>

3D Structure for #<Metabolite:0x00007fecec01b748>