MiMeDB: Showing metabocard for Propionicin T1 (MMDBc0007866)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:53:51 UTC

Update Date

2022-08-31 06:27:50 UTC

Metabolite ID

MMDBc0007866

Metabolite Identification

Common Name

Propionicin T1

Description

Propionicin T1 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 a small amount of articles have been published on Propionicin T1.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152102532D          

 71 72  0  0  0  0            999 V2000
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M  END


  Mrv1652305152102532D          

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 65 37  1  0  0  0  0
 66 38  1  0  0  0  0
 67 39  1  0  0  0  0
 68 40  1  0  0  0  0
 69 41  1  0  0  0  0
 70 42  2  0  0  0  0
 71 20  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007866

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)C(N)C(=O)N1CCCC1C(O)=NCC(O)=NCC(O)=NC(CS)C(O)=NC(C(C)O)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NC(C(C)O)C(O)=NC(CCCNC(N)=N)C(O)=NC(CO)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H69N13O14S/c1-21(2)33(44)42(70)56-14-6-8-30(56)39(67)49-16-31(62)48-17-32(63)51-29(20-71)38(66)55-35(23(4)60)41(69)53-28(15-24-9-11-26(61)12-10-24)37(65)54-34(22(3)59)40(68)52-27(7-5-13-47-43(45)46)36(64)50-25(18-57)19-58/h9-12,18,21-23,25,27-30,33-35,58-61,71H,5-8,13-17,19-20,44H2,1-4H3,(H,48,62)(H,49,67)(H,50,64)(H,51,63)(H,52,68)(H,53,69)(H,54,65)(H,55,66)(H4,45,46,47)

> <INCHI_KEY>
NAVBNQZIHYIONI-UHFFFAOYSA-N

> <FORMULA>
C43H69N13O14S

> <MOLECULAR_WEIGHT>
1024.16

> <EXACT_MASS>
1023.480765128

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
104.05596370133117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(2-{[2-({2-[(2-{[2-({[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1,3-dihydroxybutylidene}amino)-5-carbamimidamido-N-(1-hydroxy-3-oxopropan-2-yl)pentanimidic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-2.831160471096375

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.0958019684736344

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6476123453577625

> <JCHEM_PKA_STRONGEST_BASIC>
11.892781068334312

> <JCHEM_POLAR_SURFACE_AREA>
466.9400000000002

> <JCHEM_REFRACTIVITY>
268.33970000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(2-{[2-({2-[(2-{[2-({[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1,3-dihydroxybutylidene}amino)-5-carbamimidamido-N-(1-hydroxy-3-oxopropan-2-yl)pentanimidic 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     -16.209  27.424   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.033  24.888   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -23.443  27.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -23.918  26.315   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -21.339   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -22.673   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -22.673  10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -24.006   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.903  27.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -24.006  21.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -21.339  18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.003  10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -21.339  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.353  26.394   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.004   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.004  12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -21.339   7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -24.006   9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -18.672   7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -20.005  14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -22.673  25.410   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -22.673  20.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -21.339  16.940   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -18.818  26.870   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -17.338  11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -18.672  13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -22.673  23.870   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.670   5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.338  10.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -19.962  25.839   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0     -19.138  28.376   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      -4.001   5.390   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      -5.335   3.080   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -6.668   5.390   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0     -22.673  19.250   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0     -24.006  23.100   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0     -10.669   7.700   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0     -20.005  16.170   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0     -13.337   4.620   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0     -18.672   9.240   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0     -17.338   5.390   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0     -18.672  12.320   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0     -21.427  26.315   0.000  0.00  0.00           N+0
HETATM   57  O   UNK     0     -12.003  11.550   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -9.336  11.550   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -17.338   2.310   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -16.004  13.860   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -25.340  10.010   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -21.339  21.560   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -22.673  16.170   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -13.337   7.700   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -16.004   7.700   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -17.338  14.630   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -21.339  23.100   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -14.670   6.930   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -16.004   9.240   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -19.642  24.333   0.000  0.00  0.00           O+0
HETATM   71  S   UNK     0     -22.673  14.630   0.000  0.00  0.00           S+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5    7   13                                                       
CONECT    6    8   14                                                       
CONECT    7    5   27                                                       
CONECT    8    6   30                                                       
CONECT    9   11   24                                                       
CONECT   10   12   24                                                       
CONECT   11    9   26                                                       
CONECT   12   10   26                                                       
CONECT   13    5   47                                                       
CONECT   14    6   56                                                       
CONECT   15   24   28                                                       
CONECT   16   31   49                                                       
CONECT   17   32   48                                                       
CONECT   18   25   57                                                       
CONECT   19   25   58                                                       
CONECT   20   29   71                                                       
CONECT   21    1    2   33                                                  
CONECT   22    3   34   59                                                  
CONECT   23    4   35   60                                                  
CONECT   24    9   10   15                                                  
CONECT   25   18   19   50                                                  
CONECT   26   11   12   61                                                  
CONECT   27    7   36   52                                                  
CONECT   28   15   37   53                                                  
CONECT   29   20   38   51                                                  
CONECT   30    8   39   56                                                  
CONECT   31   16   48   62                                                  
CONECT   32   17   51   63                                                  
CONECT   33   21   42   44                                                  
CONECT   34   22   40   54                                                  
CONECT   35   23   41   55                                                  
CONECT   36   27   50   64                                                  
CONECT   37   28   54   65                                                  
CONECT   38   29   55   66                                                  
CONECT   39   30   49   67                                                  
CONECT   40   34   52   68                                                  
CONECT   41   35   53   69                                                  
CONECT   42   33   56   70                                                  
CONECT   43   45   46   47                                                  
CONECT   44   33                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47   13   43                                                       
CONECT   48   17   31                                                       
CONECT   49   16   39                                                       
CONECT   50   25   36                                                       
CONECT   51   29   32                                                       
CONECT   52   27   40                                                       
CONECT   53   28   41                                                       
CONECT   54   34   37                                                       
CONECT   55   35   38                                                       
CONECT   56   14   30   42                                                  
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   26                                                            
CONECT   62   31                                                            
CONECT   63   32                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   40                                                            
CONECT   69   41                                                            
CONECT   70   42                                                            
CONECT   71   20                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  144    0
END

Synonyms

Not Available

Molecular Formula

C₄₃H₆₉N₁₃O₁₄S

Average Mass

1024.16

Monoisotopic Mass

1023.480765128

IUPAC Name

2-({2-[(2-{[2-({2-[(2-{[2-({[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-sulfanylpropylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1,3-dihydroxybutylidene}amino)-5-carbamimidamido-N-(1-hydroxy-3-oxopropan-2-yl)pentanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(N)C(=O)N1CCCC1C(O)=NCC(O)=NCC(O)=NC(CS)C(O)=NC(C(C)O)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NC(C(C)O)C(O)=NC(CCCNC(N)=N)C(O)=NC(CO)C=O

InChI Identifier

InChI=1S/C43H69N13O14S/c1-21(2)33(44)42(70)56-14-6-8-30(56)39(67)49-16-31(62)48-17-32(63)51-29(20-71)38(66)55-35(23(4)60)41(69)53-28(15-24-9-11-26(61)12-10-24)37(65)54-34(22(3)59)40(68)52-27(7-5-13-47-43(45)46)36(64)50-25(18-57)19-58/h9-12,18,21-23,25,27-30,33-35,58-61,71H,5-8,13-17,19-20,44H2,1-4H3,(H,48,62)(H,49,67)(H,50,64)(H,51,63)(H,52,68)(H,53,69)(H,54,65)(H,55,66)(H4,45,46,47)

InChI Key

NAVBNQZIHYIONI-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
Arginine or derivatives
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Proline or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Amphetamine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Fatty amide
Benzenoid
Monocyclic benzene moiety
N-acyl-amine
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Guanidine
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Azacycle
Carboximidamide
Alkylthiol
Organoheterocyclic compound
Alcohol
Primary aliphatic amine
Imine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary alcohol
Primary amine
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aldehyde
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	0.33	ALOGPS
logP	-2.8	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.65	ChemAxon
pKa (Strongest Basic)	11.89	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	466.94 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	268.34 m³·mol⁻¹	ChemAxon
Polarizability	104.06 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

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

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/Eubacteria	Actinobacteria	1	Human ; Human saliva	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

78444518

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585141

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 Propionicin T1 (MMDBc0007866)

MOL for #<Metabolite:0x00005645c9bd9510>

3D MOL for #<Metabolite:0x00005645c9bd9510>

3D SDF for #<Metabolite:0x00005645c9bd9510>

3D-SDF for #<Metabolite:0x00005645c9bd9510>

PDB for #<Metabolite:0x00005645c9bd9510>

3D PDB for #<Metabolite:0x00005645c9bd9510>

SMILES for #<Metabolite:0x00005645c9bd9510>

INCHI for #<Metabolite:0x00005645c9bd9510>

Structure for #<Metabolite:0x00005645c9bd9510>

3D Structure for #<Metabolite:0x00005645c9bd9510>