MiMeDB: Showing metabocard for Piscicocin V1b (MMDBc0015021)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:55:50 UTC

Update Date

2022-08-31 06:38:38 UTC

Metabolite ID

MMDBc0015021

Metabolite Identification

Common Name

Piscicocin V1b

Description

Piscicocin V1b belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Piscicocin V1b.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107552D          

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M  END


  Mrv1652305152107552D          

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 54 32  1  4  0  0  0
 54 45  2  0  0  0  0
 55 34  1  4  0  0  0
 55 46  2  0  0  0  0
 56 37  2  0  0  0  0
 56 38  1  4  0  0  0
 57 39  1  4  0  0  0
 57 40  2  0  0  0  0
 58 20  2  0  0  0  0
 59 21  1  0  0  0  0
 60 29  1  0  0  0  0
 61 30  1  0  0  0  0
 62 35  1  0  0  0  0
 63 36  1  0  0  0  0
 64 37  1  0  0  0  0
 65 40  1  0  0  0  0
 66 41  1  0  0  0  0
 67 42  1  0  0  0  0
 68 43  1  0  0  0  0
 69 44  1  0  0  0  0
 70 45  1  0  0  0  0
 71 46  1  0  0  0  0
 72 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015021

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)C(N=C(O)C(C)N)C(O)=NC(CO)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NCC(O)=NC(CC(O)=N)C(O)=NCC(O)=NC(C(C)C)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NC(CS)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H67N11O14S/c1-6-24(4)39(57-40(65)25(5)47)46(71)55-34(21-59)44(69)53-31(15-26-7-11-29(60)12-8-26)41(66)49-18-36(63)52-33(17-35(48)62)42(67)50-19-37(64)56-38(23(2)3)45(70)54-32(43(68)51-28(20-58)22-72)16-27-9-13-30(61)14-10-27/h7-14,20,23-25,28,31-34,38-39,59-61,72H,6,15-19,21-22,47H2,1-5H3,(H2,48,62)(H,49,66)(H,50,67)(H,51,68)(H,52,63)(H,53,69)(H,54,70)(H,55,71)(H,56,64)(H,57,65)

> <INCHI_KEY>
KLQORMSDCIDQPN-UHFFFAOYSA-N

> <FORMULA>
C46H67N11O14S

> <MOLECULAR_WEIGHT>
1030.17

> <EXACT_MASS>
1029.458967055

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
105.60901845336174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(2-{[2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-N-{[(1-{[2-(4-hydroxyphenyl)-1-[(1-oxo-3-sulfanylpropan-2-yl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]methyl}butanediimidic acid

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
3.9704829210000003

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.156020825400295

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.731522082889272

> <JCHEM_POLAR_SURFACE_AREA>
441.17000000000013

> <JCHEM_REFRACTIVITY>
274.8122000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(2-{[2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-N-{[(1-{[2-(4-hydroxyphenyl)-1-[(1-oxo-3-sulfanylpropan-2-yl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]methyl}butanediimidic 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                                  
HETATM    1  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669 -27.720   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      -4.001 -23.870   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0     -18.672 -13.860   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0     -10.669 -12.320   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0     -14.670 -14.630   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0     -12.003 -25.410   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0     -14.670 -11.550   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      -9.336 -16.170   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0     -13.337 -21.560   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      -5.335 -16.940   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0     -13.337 -18.480   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      -4.001 -20.790   0.000  0.00  0.00           N+0
HETATM   58  O   UNK     0     -12.003 -28.490   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -20.005 -20.790   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -10.669 -23.100   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -10.669 -21.560   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   72  S   UNK     0      -8.002 -26.180   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2   23                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6    1   24                                                       
CONECT    7   11   26                                                       
CONECT    8   12   26                                                       
CONECT    9   13   27                                                       
CONECT   10   14   27                                                       
CONECT   11    7   29                                                       
CONECT   12    8   29                                                       
CONECT   13    9   30                                                       
CONECT   14   10   30                                                       
CONECT   15   26   31                                                       
CONECT   16   27   32                                                       
CONECT   17   33   35                                                       
CONECT   18   36   49                                                       
CONECT   19   37   50                                                       
CONECT   20   28   58                                                       
CONECT   21   34   59                                                       
CONECT   22   28   72                                                       
CONECT   23    2    3   38                                                  
CONECT   24    4    6   39                                                  
CONECT   25    5   40   47                                                  
CONECT   26    7    8   15                                                  
CONECT   27    9   10   16                                                  
CONECT   28   20   22   51                                                  
CONECT   29   11   12   60                                                  
CONECT   30   13   14   61                                                  
CONECT   31   15   41   53                                                  
CONECT   32   16   43   54                                                  
CONECT   33   17   42   52                                                  
CONECT   34   21   44   55                                                  
CONECT   35   17   48   62                                                  
CONECT   36   18   52   63                                                  
CONECT   37   19   56   64                                                  
CONECT   38   23   45   56                                                  
CONECT   39   24   46   57                                                  
CONECT   40   25   57   65                                                  
CONECT   41   31   49   66                                                  
CONECT   42   33   50   67                                                  
CONECT   43   32   51   68                                                  
CONECT   44   34   53   69                                                  
CONECT   45   38   54   70                                                  
CONECT   46   39   55   71                                                  
CONECT   47   25                                                            
CONECT   48   35                                                            
CONECT   49   18   41                                                       
CONECT   50   19   42                                                       
CONECT   51   28   43                                                       
CONECT   52   33   36                                                       
CONECT   53   31   44                                                       
CONECT   54   32   45                                                       
CONECT   55   34   46                                                       
CONECT   56   37   38                                                       
CONECT   57   39   40                                                       
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   35                                                            
CONECT   63   36                                                            
CONECT   64   37                                                            
CONECT   65   40                                                            
CONECT   66   41                                                            
CONECT   67   42                                                            
CONECT   68   43                                                            
CONECT   69   44                                                            
CONECT   70   45                                                            
CONECT   71   46                                                            
CONECT   72   22                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  146    0
END

Synonyms

Not Available

Molecular Formula

C₄₆H₆₇N₁₁O₁₄S

Average Mass

1030.17

Monoisotopic Mass

1029.458967055

IUPAC Name

2-({2-[(2-{[2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxyethylidene}amino)-N-{[(1-{[2-(4-hydroxyphenyl)-1-[(1-oxo-3-sulfanylpropan-2-yl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]methyl}butanediimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C(C)N)C(O)=NC(CO)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NCC(O)=NC(CC(O)=N)C(O)=NCC(O)=NC(C(C)C)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NC(CS)C=O

InChI Identifier

InChI=1S/C46H67N11O14S/c1-6-24(4)39(57-40(65)25(5)47)46(71)55-34(21-59)44(69)53-31(15-26-7-11-29(60)12-8-26)41(66)49-18-36(63)52-33(17-35(48)62)42(67)50-19-37(64)56-38(23(2)3)45(70)54-32(43(68)51-28(20-58)22-72)16-27-9-13-30(61)14-10-27/h7-14,20,23-25,28,31-34,38-39,59-61,72H,6,15-19,21-22,47H2,1-5H3,(H2,48,62)(H,49,66)(H,50,67)(H,51,68)(H,52,63)(H,53,69)(H,54,70)(H,55,71)(H,56,64)(H,57,65)

InChI Key

KLQORMSDCIDQPN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Tyrosine or derivatives
Phenylalanine or derivatives
Isoleucine or derivatives
Asparagine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Alpha-amino acid amide
Serine or derivatives
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Secondary carboxylic acid amide
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Alkylthiol
Hydrocarbon derivative
Organic oxide
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organosulfur compound
Organopnictogen compound
Aldehyde
Amine
Organic oxygen compound
Alcohol
Organic nitrogen compound
Primary alcohol
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.033 g/L	ALOGPS
logP	1.83	ALOGPS
logP	3.97	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	441.17 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	274.81 m³·mol⁻¹	ChemAxon
Polarizability	105.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	Firmicutes	1		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

78444855

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587212

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Piscicocin V1b (MMDBc0015021)

MOL for #<Metabolite:0x00007f1218cfa4a0>

3D MOL for #<Metabolite:0x00007f1218cfa4a0>

3D SDF for #<Metabolite:0x00007f1218cfa4a0>

3D-SDF for #<Metabolite:0x00007f1218cfa4a0>

PDB for #<Metabolite:0x00007f1218cfa4a0>

3D PDB for #<Metabolite:0x00007f1218cfa4a0>

SMILES for #<Metabolite:0x00007f1218cfa4a0>

INCHI for #<Metabolite:0x00007f1218cfa4a0>

Structure for #<Metabolite:0x00007f1218cfa4a0>

3D Structure for #<Metabolite:0x00007f1218cfa4a0>