MiMeDB: Showing metabocard for Zwittermicin A (MMDBc0003576)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 21:33:40 UTC

Update Date

2022-08-31 06:21:12 UTC

Metabolite ID

MMDBc0003576

Metabolite Identification

Common Name

Zwittermicin A

Description

Zwittermicin A belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review a significant number of articles have been published on Zwittermicin A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142123332D          

 34 33  0  0  1  0            999 V2000
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    3.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
 14  4  1  0  0  0  0
  8 15  1  1  0  0  0
 16 11  2  0  0  0  0
 17 13  2  0  0  0  0
 18  2  1  0  0  0  0
 18 13  1  0  0  0  0
 19  5  1  4  0  0  0
 19 12  2  0  0  0  0
 20  3  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
  9 23  1  6  0  0  0
 10 24  1  6  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28  4  1  0  0  0  0
 29  5  1  0  0  0  0
 30  6  1  0  0  0  0
 31  7  1  0  0  0  0
  8 32  1  1  0  0  0
  9 33  1  6  0  0  0
 10 34  1  6  0  0  0
M  END


  Mrv1652305142123332D          

 34 33  0  0  1  0            999 V2000
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    3.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
 14  4  1  0  0  0  0
  8 15  1  1  0  0  0
 16 11  2  0  0  0  0
 17 13  2  0  0  0  0
 18  2  1  0  0  0  0
 18 13  1  0  0  0  0
 19  5  1  4  0  0  0
 19 12  2  0  0  0  0
 20  3  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
  9 23  1  6  0  0  0
 10 24  1  6  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28  4  1  0  0  0  0
 29  5  1  0  0  0  0
 30  6  1  0  0  0  0
 31  7  1  0  0  0  0
  8 32  1  1  0  0  0
  9 33  1  6  0  0  0
 10 34  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003576

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(N)(CO)C([H])(O)CC([H])(O)[C@@]([H])(N)[C@@]([H])(O)[C@]([H])(O)C(O)=NC([H])(CNC(O)=N)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C13H28N6O8/c14-4(3-20)6(21)1-7(22)8(15)9(23)10(24)12(26)19-5(11(16)25)2-18-13(17)27/h4-10,20-24H,1-3,14-15H2,(H2,16,25)(H,19,26)(H3,17,18,27)/t4?,5?,6?,7?,8-,9-,10+/m1/s1

> <INCHI_KEY>
FYIPKJHNWFVEIR-WMNLMFOASA-N

> <FORMULA>
C13H28N6O8

> <MOLECULAR_WEIGHT>
396.401

> <EXACT_MASS>
396.196861886

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.85590414219608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R)-4,8-diamino-2,3,5,7,9-pentahydroxy-N-[1-(C-hydroxycarbonimidoyl)-2-[(C-hydroxycarbonimidoyl)amino]ethyl]nonanimidic acid

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-12.106191498697491

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
-1.0374778580617203

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.2494140906152023

> <JCHEM_PKA_STRONGEST_BASIC>
15.012034143292759

> <JCHEM_POLAR_SURFACE_AREA>
285.96999999999997

> <JCHEM_REFRACTIVITY>
111.2126

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R)-4,8-diamino-2,3,5,7,9-pentahydroxy-N-[1-(C-hydroxycarbonimidoyl)-2-(C-hydroxycarbonimidoylamino)ethyl]nonanimidic acid

> <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       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.267   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.933   6.311   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.934   4.001   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.930   2.461   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      12.265   2.461   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      17.599   7.081   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      24.268   4.771   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      21.600   4.771   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      17.599   4.001   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       4.263   4.001   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.264   6.311   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      20.267   7.081   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.266   6.311   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      22.934   2.461   0.000  0.00  0.00           O+0
HETATM   28  H   UNK     0       6.930   5.541   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      20.267   5.541   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       8.264   3.231   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      10.931   3.231   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      12.265   5.541   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      13.598   3.231   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      14.932   5.541   0.000  0.00  0.00           H+0
CONECT    1    6    7                                                       
CONECT    2    5   18                                                       
CONECT    3    4   20                                                       
CONECT    4    3    6   14   28                                             
CONECT    5    2   11   19   29                                             
CONECT    6    1    4   21   30                                             
CONECT    7    1    8   22   31                                             
CONECT    8    7    9   15   32                                             
CONECT    9    8   10   23   33                                             
CONECT   10    9   12   24   34                                             
CONECT   11    5   16   25                                                  
CONECT   12   10   19   26                                                  
CONECT   13   17   18   27                                                  
CONECT   14    4                                                            
CONECT   15    8                                                            
CONECT   16   11                                                            
CONECT   17   13                                                            
CONECT   18    2   13                                                       
CONECT   19    5   12                                                       
CONECT   20    3                                                            
CONECT   21    6                                                            
CONECT   22    7                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

Synonyms

Not Available

Molecular Formula

C₁₃H₂₈N₆O₈

Average Mass

396.401

Monoisotopic Mass

396.196861886

IUPAC Name

(2S,3R,4R)-4,8-diamino-2,3,5,7,9-pentahydroxy-N-[1-(C-hydroxycarbonimidoyl)-2-[(C-hydroxycarbonimidoyl)amino]ethyl]nonanimidic acid

Traditional Name

(2S,3R,4R)-4,8-diamino-2,3,5,7,9-pentahydroxy-N-[1-(C-hydroxycarbonimidoyl)-2-(C-hydroxycarbonimidoylamino)ethyl]nonanimidic acid

CAS Registry Number

Not Available

SMILES

[H]C(N)(CO)C([H])(O)CC([H])(O)[C@@]([H])(N)[C@@]([H])(O)[C@]([H])(O)C(O)=NC([H])(CNC(O)=N)C(O)=N

InChI Identifier

InChI=1S/C13H28N6O8/c14-4(3-20)6(21)1-7(22)8(15)9(23)10(24)12(26)19-5(11(16)25)2-18-13(17)27/h4-10,20-24H,1-3,14-15H2,(H2,16,25)(H,19,26)(H3,17,18,27)/t4?,5?,6?,7?,8-,9-,10+/m1/s1

InChI Key

FYIPKJHNWFVEIR-WMNLMFOASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
N-acyl-alpha amino acid or derivatives
Gamma amino acid or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Fatty acyl
N-acyl-amine
Monosaccharide
Fatty amide
1,3-aminoalcohol
Urea
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Carbonic acid derivative
Carboxamide group
Amino acid or derivatives
1,2-aminoalcohol
Polyol
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.71 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-12	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-3.2	ChemAxon
pKa (Strongest Basic)	15.01	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	285.97 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	111.21 m³·mol⁻¹	ChemAxon
Polarizability	37.86 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_735) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	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	Firmicutes	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

19981807

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Zwittermicin A

METLIN ID

Not Available

PubChem Compound

21120914

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 Zwittermicin A (MMDBc0003576)

MOL for #<Metabolite:0x000055c79bb35930>

3D MOL for #<Metabolite:0x000055c79bb35930>

3D SDF for #<Metabolite:0x000055c79bb35930>

3D-SDF for #<Metabolite:0x000055c79bb35930>

PDB for #<Metabolite:0x000055c79bb35930>

3D PDB for #<Metabolite:0x000055c79bb35930>

SMILES for #<Metabolite:0x000055c79bb35930>

INCHI for #<Metabolite:0x000055c79bb35930>

Structure for #<Metabolite:0x000055c79bb35930>

3D Structure for #<Metabolite:0x000055c79bb35930>