MiMeDB: Showing metabocard for Gassericin B1 (MMDBc0012016)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:40:13 UTC

Update Date

2025-10-07 16:05:56 UTC

Metabolite ID

MMDBc0012016

Metabolite Identification

Common Name

Gassericin B1

Description

Gassericin B1 is a cyclic peptide belonging to the class of antibiotics. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its properties and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105402D          

 73 74  0  0  0  0            999 V2000
    7.9549   18.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1924   19.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7799   10.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   15.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2549   20.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6674   20.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1825   16.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6674   19.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5694   16.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    5.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7174    5.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305152105402D          

 73 74  0  0  0  0            999 V2000
    7.9549   18.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1924   19.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 62 32  1  0  0  0  0
 63 34  1  0  0  0  0
 64 35  1  0  0  0  0
 65 36  1  0  0  0  0
 66 37  1  0  0  0  0
 67 38  1  0  0  0  0
 68 39  1  0  0  0  0
 69 40  1  0  0  0  0
 70 41  1  0  0  0  0
 71 42  1  0  0  0  0
 72 43  2  0  0  0  0
 73 18  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012016

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)C(N=C(O)C(CCCCN)N=C(O)C1CCCN1C(=O)C(N)CC(O)=N)C(O)=NC(C)C(O)=NC(CC1=CN=CN1)C(O)=NC(CS)C(O)=NC(C)C(O)=NC(CO)C(O)=NC(CCC(O)=N)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C43H72N16O13S/c1-20(2)33(58-37(66)26(8-5-6-12-44)54-41(70)30-9-7-13-59(30)43(72)24(45)15-32(47)62)42(71)52-22(4)35(64)55-27(14-23-16-49-19-50-23)38(67)57-29(18-73)40(69)51-21(3)36(65)56-28(17-60)39(68)53-25(34(48)63)10-11-31(46)61/h16,19-22,24-30,33,60,73H,5-15,17-18,44-45H2,1-4H3,(H2,46,61)(H2,47,62)(H2,48,63)(H,49,50)(H,51,69)(H,52,71)(H,53,68)(H,54,70)(H,55,64)(H,56,65)(H,57,67)(H,58,66)

> <INCHI_KEY>
BXZZTTGMPGJQQI-UHFFFAOYSA-N

> <FORMULA>
C43H72N16O13S

> <MOLECULAR_WEIGHT>
1053.21

> <EXACT_MASS>
1052.518547616

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
106.53159036701496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(2-{[2-({2-[(2-{[2-({6-amino-2-[({1-[2-amino-3-(C-hydroxycarbonimidoyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxyhexylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxypropylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxypropylidene)amino]-1,3-dihydroxypropylidene}amino)pentanediimidic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
-0.548469234000003

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.106736522148095

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.684622843445378

> <JCHEM_POLAR_SURFACE_AREA>
514.2200000000004

> <JCHEM_REFRACTIVITY>
296.27829999999983

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(2-{[2-({2-[(2-{[2-({6-amino-2-[({1-[2-amino-3-(C-hydroxycarbonimidoyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxyhexylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxypropylidene)amino]-1-hydroxy-3-(3H-imidazol-4-yl)propylidene}amino)-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxypropylidene)amino]-1,3-dihydroxypropylidene}amino)pentanediimidic 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      14.849  34.975   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.159  36.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.389  18.971   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.849  29.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.009  37.642   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.779  38.976   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.607  29.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.779  36.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.463  30.901   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.079   9.635   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.539   9.635   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.009  40.309   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.941  30.640   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.699  25.639   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.633  31.506   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.001  24.144   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.539  14.970   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.539  22.972   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.987  21.868   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.389  34.975   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.849  18.971   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.389  29.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.469  24.305   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.158  32.971   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.849  10.969   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.009  34.975   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.159  25.639   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.079  14.970   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.079  22.972   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.089  32.307   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.769  10.969   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.603  30.362   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.159  33.641   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.389  10.969   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.159  28.306   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.079  17.637   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.469  34.975   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.389  24.305   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.849  13.636   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.849  21.638   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.319  33.641   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.389  32.307   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.651  33.291   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      21.779  41.643   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      29.188  34.115   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      12.539  12.302   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      26.196  29.735   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      17.159   9.635   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      21.321  22.638   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      18.843  22.898   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      14.079  20.304   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      17.159  30.974   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      14.079  12.302   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      21.779  33.641   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      16.389  26.973   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      14.849  16.303   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      14.849  24.305   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      18.699  33.641   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      25.621  32.146   0.000  0.00  0.00           N+0
HETATM   60  O   UNK     0      11.769  13.636   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      10.229  10.969   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      28.079  28.897   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      17.159  12.302   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      18.699  28.306   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      12.539  17.637   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      18.699  36.308   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      17.159  22.972   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      16.389  13.636   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      16.389  21.638   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      24.089  34.975   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      14.849  32.307   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      26.175  34.756   0.000  0.00  0.00           O+0
HETATM   73  S   UNK     0      11.769  24.305   0.000  0.00  0.00           S+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5    6    8                                                       
CONECT    6    5   12                                                       
CONECT    7    9   13                                                       
CONECT    8    5   26                                                       
CONECT    9    7   30                                                       
CONECT   10   11   25                                                       
CONECT   11   10   31                                                       
CONECT   12    6   44                                                       
CONECT   13    7   59                                                       
CONECT   14   23   27                                                       
CONECT   15   24   32                                                       
CONECT   16   23   49                                                       
CONECT   17   28   60                                                       
CONECT   18   29   73                                                       
CONECT   19   49   50                                                       
CONECT   20    1    2   33                                                  
CONECT   21    3   36   51                                                  
CONECT   22    4   35   52                                                  
CONECT   23   14   16   50                                                  
CONECT   24   15   43   45                                                  
CONECT   25   10   34   53                                                  
CONECT   26    8   37   54                                                  
CONECT   27   14   38   55                                                  
CONECT   28   17   39   56                                                  
CONECT   29   18   40   57                                                  
CONECT   30    9   41   59                                                  
CONECT   31   11   46   61                                                  
CONECT   32   15   47   62                                                  
CONECT   33   20   42   58                                                  
CONECT   34   25   48   63                                                  
CONECT   35   22   55   64                                                  
CONECT   36   21   56   65                                                  
CONECT   37   26   58   66                                                  
CONECT   38   27   57   67                                                  
CONECT   39   28   53   68                                                  
CONECT   40   29   51   69                                                  
CONECT   41   30   54   70                                                  
CONECT   42   33   52   71                                                  
CONECT   43   24   59   72                                                  
CONECT   44   12                                                            
CONECT   45   24                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   34                                                            
CONECT   49   16   19                                                       
CONECT   50   19   23                                                       
CONECT   51   21   40                                                       
CONECT   52   22   42                                                       
CONECT   53   25   39                                                       
CONECT   54   26   41                                                       
CONECT   55   27   35                                                       
CONECT   56   28   36                                                       
CONECT   57   29   38                                                       
CONECT   58   33   37                                                       
CONECT   59   13   30   43                                                  
CONECT   60   17                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   34                                                            
CONECT   64   35                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   42                                                            
CONECT   72   43                                                            
CONECT   73   18                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  148    0
END

Synonyms

Not Available

Molecular Formula

C₄₃H₇₂N₁₆O₁₃S

Average Mass

1053.21

Monoisotopic Mass

1052.518547616

IUPAC Name

2-({2-[(2-{[2-({2-[(2-{[2-({6-amino-2-[({1-[2-amino-3-(C-hydroxycarbonimidoyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxyhexylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxypropylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxypropylidene)amino]-1,3-dihydroxypropylidene}amino)pentanediimidic acid

Traditional Name

2-({2-[(2-{[2-({2-[(2-{[2-({6-amino-2-[({1-[2-amino-3-(C-hydroxycarbonimidoyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxyhexylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxypropylidene)amino]-1-hydroxy-3-(3H-imidazol-4-yl)propylidene}amino)-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxypropylidene)amino]-1,3-dihydroxypropylidene}amino)pentanediimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(N=C(O)C(CCCCN)N=C(O)C1CCCN1C(=O)C(N)CC(O)=N)C(O)=NC(C)C(O)=NC(CC1=CN=CN1)C(O)=NC(CS)C(O)=NC(C)C(O)=NC(CO)C(O)=NC(CCC(O)=N)C(O)=N

InChI Identifier

InChI=1S/C43H72N16O13S/c1-20(2)33(58-37(66)26(8-5-6-12-44)54-41(70)30-9-7-13-59(30)43(72)24(45)15-32(47)62)42(71)52-22(4)35(64)55-27(14-23-16-49-19-50-23)38(67)57-29(18-73)40(69)51-21(3)36(65)56-28(17-60)39(68)53-25(34(48)63)10-11-31(46)61/h16,19-22,24-30,33,60,73H,5-15,17-18,44-45H2,1-4H3,(H2,46,61)(H2,47,62)(H2,48,63)(H,49,50)(H,51,69)(H,52,71)(H,53,68)(H,54,70)(H,55,64)(H,56,65)(H,57,67)(H,58,66)

InChI Key

BXZZTTGMPGJQQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Histidine or derivatives
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Proline or derivatives
Alpha-amino acid amide
Serine or derivatives
Cysteine or derivatives
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
N-acyl-amine
Fatty amide
Fatty acyl
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Azole
Imidazole
Secondary carboxylic acid amide
Amino acid or derivatives
Primary carboxylic acid amide
Carboxamide group
Alkylthiol
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Primary aliphatic amine
Primary amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
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	0.16 g/L	ALOGPS
logP	0.4	ALOGPS
logP	-0.55	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.68	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	514.22 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	296.28 m³·mol⁻¹	ChemAxon
Polarizability	106.53 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	857.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	742.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	234.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	429.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	481.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	223.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	707.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1414.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	270.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	191.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	994.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-23	212.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	91.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	431.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	539.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	116.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	489.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1026.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	845.8

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/Eubacteria	Firmicutes	1	Human ; Human vaginal fluid; Human mucosa; Human supragingival plaque; Human feces	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

78444206

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586327

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 Gassericin B1 (MMDBc0012016)

MOL for #<Metabolite:0x00005624c8625be0>

3D MOL for #<Metabolite:0x00005624c8625be0>

3D SDF for #<Metabolite:0x00005624c8625be0>

3D-SDF for #<Metabolite:0x00005624c8625be0>

PDB for #<Metabolite:0x00005624c8625be0>

3D PDB for #<Metabolite:0x00005624c8625be0>

SMILES for #<Metabolite:0x00005624c8625be0>

INCHI for #<Metabolite:0x00005624c8625be0>

Structure for #<Metabolite:0x00005624c8625be0>

3D Structure for #<Metabolite:0x00005624c8625be0>