MiMeDB: Showing metabocard for Kojistatin A (MMDBc0012263)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:50:39 UTC

Update Date

2025-10-07 16:05:59 UTC

Metabolite ID

MMDBc0012263

Metabolite Identification

Common Name

Kojistatin A

Description

Kojistatin A is a polyketide metabolite described in biomedical literature. Initially identified as CPI-4, kojistatin A exhibits structural characteristics typical of compounds within the polyketide class, which are known for their diverse biological activities. The discovery of kojistatin A highlights its potential significance in the study of novel compounds, as other compounds in the same category were found to be distinct from it (PMID:27392587 ). Polyketides like kojistatin A often play crucial roles in ecological interactions and have been explored for their pharmaceutical applications, including antibiotic and anticancer properties. The structural complexity and variability of polyketides make them a rich area for research, particularly in understanding their biosynthetic pathways and mechanisms of action. Kojistatin A, therefore, not only contributes to the expanding knowledge of polyketide metabolites but also presents opportunities for further exploration in both chemistry and biology, potentially leading to novel therapeutic agents.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105502D          

 26 26  0  0  0  0            999 V2000
   -5.9368   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -3.8743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -3.8743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -3.8743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638   -0.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -0.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  4  0  0  0
 20 15  2  0  0  0  0
 21 12  1  4  0  0  0
 21 16  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 14  1  0  0  0  0
M  END


  Mrv1652305152105502D          

 26 26  0  0  0  0            999 V2000
   -5.9368   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -3.8743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -3.8743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -3.8743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638   -0.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -0.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  4  0  0  0
 20 15  2  0  0  0  0
 21 12  1  4  0  0  0
 21 16  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 14  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012263

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)C(N=C(O)C1OC1C(O)=O)C(O)=NCCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C17H32N4O5/c1-3-11(2)12(21-16(23)13-14(26-13)17(24)25)15(22)20-10-5-4-8-19-9-6-7-18/h11-14,19H,3-10,18H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)

> <INCHI_KEY>
HUAJESHKPMHHPE-UHFFFAOYSA-N

> <FORMULA>
C17H32N4O5

> <MOLECULAR_WEIGHT>
372.466

> <EXACT_MASS>
372.237270146

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.42306618316582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[1-({4-[(3-aminopropyl)amino]butyl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-C-hydroxycarbonimidoyl}oxirane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-6.720358512657343

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
2.9706801483084044

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.473027713568805

> <JCHEM_PKA_STRONGEST_BASIC>
12.561345506091348

> <JCHEM_POLAR_SURFACE_AREA>
153.06

> <JCHEM_REFRACTIVITY>
96.4092

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[1-({4-[(3-aminopropyl)amino]butyl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-C-hydroxycarbonimidoyl}oxirane-2-carboxylic 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     -11.082  -9.542   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.081 -10.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.748 -10.312   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.746  -7.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080  -8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.588  -7.232   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.922  -8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.413  -8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.255  -8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.414  -7.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.415  -9.542   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.415  -8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.082  -4.922   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.852  -3.588   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.081  -7.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.748  -5.692   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.852  -2.048   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.256  -7.232   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       0.921  -7.232   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -5.747  -8.002   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -9.748  -7.232   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -7.081  -5.692   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.415  -4.922   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -13.186  -1.278   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -10.518  -1.278   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -12.622  -4.922   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   11                                                            
CONECT    3    1   11                                                       
CONECT    4    5    8                                                       
CONECT    5    4   10                                                       
CONECT    6    7    9                                                       
CONECT    7    6   18                                                       
CONECT    8    4   19                                                       
CONECT    9    6   19                                                       
CONECT   10    5   20                                                       
CONECT   11    2    3   12                                                  
CONECT   12   11   15   21                                                  
CONECT   13   14   16   26                                                  
CONECT   14   13   17   26                                                  
CONECT   15   12   20   22                                                  
CONECT   16   13   21   23                                                  
CONECT   17   14   24   25                                                  
CONECT   18    7                                                            
CONECT   19    8    9                                                       
CONECT   20   10   15                                                       
CONECT   21   12   16                                                       
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   17                                                            
CONECT   26   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

Synonyms

Not Available

Molecular Formula

C₁₇H₃₂N₄O₅

Average Mass

372.466

Monoisotopic Mass

372.237270146

IUPAC Name

3-{[1-({4-[(3-aminopropyl)amino]butyl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-C-hydroxycarbonimidoyl}oxirane-2-carboxylic acid

Traditional Name

3-{[1-({4-[(3-aminopropyl)amino]butyl}-C-hydroxycarbonimidoyl)-2-methylbutyl]-C-hydroxycarbonimidoyl}oxirane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C1OC1C(O)=O)C(O)=NCCCCNCCCN

InChI Identifier

InChI=1S/C17H32N4O5/c1-3-11(2)12(21-16(23)13-14(26-13)17(24)25)15(22)20-10-5-4-8-19-9-6-7-18/h11-14,19H,3-10,18H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)

InChI Key

HUAJESHKPMHHPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxirane carboxylic acids. Oxirane carboxylic acids are compounds containing an oxirane ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Epoxides

Sub Class

Oxirane carboxylic acids and derivatives

Direct Parent

Oxirane carboxylic acids

Alternative Parents

Substituents

Oxirane carboxylic acid
Amino acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Secondary aliphatic amine
Ether
Monocarboxylic acid or derivatives
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Oxacycle
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Primary amine
Amine
Organic nitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
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	0.19 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-6.7	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-4.5	ChemAxon
pKa (Strongest Basic)	12.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.06 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	96.41 m³·mol⁻¹	ChemAxon
Polarizability	41.42 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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_1_2) - 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)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	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	462.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	387.4
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	109.3
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	291.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	289.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	184.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	388.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (retained)	2025-10-23	929.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	270.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	149.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	597.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	163.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	91.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	282.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	711.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	58.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	218.5
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	715.2
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	590.7

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Kojistatin A_TMS_1	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(O)=NCCCCNCCCN	standard non polar	2025-10-23	1838.73
Gas Chromatography	Kojistatin A_TMS_2	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCNCCCN	standard non polar	2025-10-23	2289.22
Gas Chromatography	Kojistatin A_TMS_3	CCC(C)C(N=C(O)C1OC1C(=O)O)C(=NCCCCNCCCN)O[Si](C)(C)C	standard non polar	2025-10-23	1356.23
Gas Chromatography	Kojistatin A_TMS_4	CCC(C)C(N=C(O)C1OC1C(=O)O)C(O)=NCCCCNCCCN[Si](C)(C)C	standard non polar	2025-10-23	1624.75
Gas Chromatography	Kojistatin A_TMS_5	CCC(C)C(N=C(O)C1OC1C(=O)O)C(O)=NCCCCN(CCCN)[Si](C)(C)C	standard non polar	2025-10-23	1620.44
Gas Chromatography	Kojistatin A_TMS_6	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCNCCCN	standard non polar	2025-10-23	1594.26
Gas Chromatography	Kojistatin A_TMS_7	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(=NCCCCNCCCN)O[Si](C)(C)C	standard non polar	2025-10-23	1849.2
Gas Chromatography	Kojistatin A_TMS_8	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(O)=NCCCCNCCCN[Si](C)(C)C	standard non polar	2025-10-23	1641.76
Gas Chromatography	Kojistatin A_TMS_9	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(O)=NCCCCN(CCCN)[Si](C)(C)C	standard non polar	2025-10-23	1793.41
Gas Chromatography	Kojistatin A_TMS_10	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCNCCCN)O[Si](C)(C)C	standard non polar	2025-10-23	1881.63
Gas Chromatography	Kojistatin A_TMS_11	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCNCCCN[Si](C)(C)C	standard non polar	2025-10-23	1715.82
Gas Chromatography	Kojistatin A_TMS_12	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCN(CCCN)[Si](C)(C)C	standard non polar	2025-10-23	2258.61
Gas Chromatography	Kojistatin A_TMS_13	CCC(C)C(N=C(O)C1OC1C(=O)O)C(=NCCCCNCCCN[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1668.34
Gas Chromatography	Kojistatin A_TMS_14	CCC(C)C(N=C(O)C1OC1C(=O)O)C(=NCCCCN(CCCN)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2106.98
Gas Chromatography	Kojistatin A_TMS_15	CCC(C)C(N=C(O)C1OC1C(=O)O)C(O)=NCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1250.25
Gas Chromatography	Kojistatin A_TMS_16	CCC(C)C(N=C(O)C1OC1C(=O)O)C(O)=NCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1436.53
Gas Chromatography	Kojistatin A_TMS_17	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCNCCCN)O[Si](C)(C)C	standard non polar	2025-10-23	2006.26
Gas Chromatography	Kojistatin A_TMS_18	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCNCCCN[Si](C)(C)C	standard non polar	2025-10-23	2109.66
Gas Chromatography	Kojistatin A_TMS_19	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCN(CCCN)[Si](C)(C)C	standard non polar	2025-10-23	2312.44
Gas Chromatography	Kojistatin A_TMS_20	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(=NCCCCNCCCN[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1801.39
Gas Chromatography	Kojistatin A_TMS_21	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(=NCCCCN(CCCN)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1574.01
Gas Chromatography	Kojistatin A_TMS_22	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(O)=NCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2587.62
Gas Chromatography	Kojistatin A_TMS_23	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(O)=NCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2700.07
Gas Chromatography	Kojistatin A_TMS_24	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCNCCCN[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2533.49
Gas Chromatography	Kojistatin A_TMS_25	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCN(CCCN)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1326.6
Gas Chromatography	Kojistatin A_TMS_26	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2737.45
Gas Chromatography	Kojistatin A_TMS_27	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1357.67
Gas Chromatography	Kojistatin A_TMS_28	CCC(C)C(N=C(O)C1OC1C(=O)O)C(=NCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2144.62
Gas Chromatography	Kojistatin A_TMS_29	CCC(C)C(N=C(O)C1OC1C(=O)O)C(=NCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2171.4
Gas Chromatography	Kojistatin A_TMS_30	CCC(C)C(N=C(O)C1OC1C(=O)O)C(O)=NCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2049.06
Gas Chromatography	Kojistatin A_TMS_31	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCNCCCN[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2211.7
Gas Chromatography	Kojistatin A_TMS_32	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCN(CCCN)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1639.02
Gas Chromatography	Kojistatin A_TMS_33	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2176.3
Gas Chromatography	Kojistatin A_TMS_34	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2589.66
Gas Chromatography	Kojistatin A_TMS_35	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(=NCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1556.74
Gas Chromatography	Kojistatin A_TMS_36	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(=NCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1876.64
Gas Chromatography	Kojistatin A_TMS_37	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(O)=NCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2644.16
Gas Chromatography	Kojistatin A_TMS_38	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2153.72
Gas Chromatography	Kojistatin A_TMS_39	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2297.43
Gas Chromatography	Kojistatin A_TMS_40	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1893.34
Gas Chromatography	Kojistatin A_TMS_41	CCC(C)C(N=C(O)C1OC1C(=O)O)C(=NCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2368.04
Gas Chromatography	Kojistatin A_TMS_42	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2052.93
Gas Chromatography	Kojistatin A_TMS_43	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	898.618
Gas Chromatography	Kojistatin A_TMS_44	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1775.67
Gas Chromatography	Kojistatin A_TMS_45	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(=NCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2018.53
Gas Chromatography	Kojistatin A_TMS_46	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2446.66
Gas Chromatography	Kojistatin A_TMS_47	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2871.63
Gas Chromatography	Kojistatin A_TMS_1	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(O)=NCCCCNCCCN	standard polar	2025-10-23	2464.33
Gas Chromatography	Kojistatin A_TMS_2	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCNCCCN	standard polar	2025-10-23	2808.76
Gas Chromatography	Kojistatin A_TMS_3	CCC(C)C(N=C(O)C1OC1C(=O)O)C(=NCCCCNCCCN)O[Si](C)(C)C	standard polar	2025-10-23	1979.68
Gas Chromatography	Kojistatin A_TMS_4	CCC(C)C(N=C(O)C1OC1C(=O)O)C(O)=NCCCCNCCCN[Si](C)(C)C	standard polar	2025-10-23	1776.35
Gas Chromatography	Kojistatin A_TMS_5	CCC(C)C(N=C(O)C1OC1C(=O)O)C(O)=NCCCCN(CCCN)[Si](C)(C)C	standard polar	2025-10-23	1423.36
Gas Chromatography	Kojistatin A_TMS_6	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCNCCCN	standard polar	2025-10-23	2116.57
Gas Chromatography	Kojistatin A_TMS_7	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(=NCCCCNCCCN)O[Si](C)(C)C	standard polar	2025-10-23	1803.68
Gas Chromatography	Kojistatin A_TMS_8	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(O)=NCCCCNCCCN[Si](C)(C)C	standard polar	2025-10-23	1496.56
Gas Chromatography	Kojistatin A_TMS_9	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(O)=NCCCCN(CCCN)[Si](C)(C)C	standard polar	2025-10-23	1934.46
Gas Chromatography	Kojistatin A_TMS_10	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCNCCCN)O[Si](C)(C)C	standard polar	2025-10-23	1881.34
Gas Chromatography	Kojistatin A_TMS_11	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCNCCCN[Si](C)(C)C	standard polar	2025-10-23	2615.67
Gas Chromatography	Kojistatin A_TMS_12	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCN(CCCN)[Si](C)(C)C	standard polar	2025-10-23	1895.74
Gas Chromatography	Kojistatin A_TMS_13	CCC(C)C(N=C(O)C1OC1C(=O)O)C(=NCCCCNCCCN[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	3199.73
Gas Chromatography	Kojistatin A_TMS_14	CCC(C)C(N=C(O)C1OC1C(=O)O)C(=NCCCCN(CCCN)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1658.58
Gas Chromatography	Kojistatin A_TMS_15	CCC(C)C(N=C(O)C1OC1C(=O)O)C(O)=NCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1913.62
Gas Chromatography	Kojistatin A_TMS_16	CCC(C)C(N=C(O)C1OC1C(=O)O)C(O)=NCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1725.07
Gas Chromatography	Kojistatin A_TMS_17	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCNCCCN)O[Si](C)(C)C	standard polar	2025-10-23	2576.28
Gas Chromatography	Kojistatin A_TMS_18	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCNCCCN[Si](C)(C)C	standard polar	2025-10-23	2436.24
Gas Chromatography	Kojistatin A_TMS_19	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCN(CCCN)[Si](C)(C)C	standard polar	2025-10-23	1386.51
Gas Chromatography	Kojistatin A_TMS_20	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(=NCCCCNCCCN[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2220.2
Gas Chromatography	Kojistatin A_TMS_21	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(=NCCCCN(CCCN)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2972.15
Gas Chromatography	Kojistatin A_TMS_22	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(O)=NCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2442.17
Gas Chromatography	Kojistatin A_TMS_23	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(O)=NCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2024.41
Gas Chromatography	Kojistatin A_TMS_24	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCNCCCN[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2443.44
Gas Chromatography	Kojistatin A_TMS_25	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCN(CCCN)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1922.26
Gas Chromatography	Kojistatin A_TMS_26	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1671.86
Gas Chromatography	Kojistatin A_TMS_27	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1458.25
Gas Chromatography	Kojistatin A_TMS_28	CCC(C)C(N=C(O)C1OC1C(=O)O)C(=NCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1756.44
Gas Chromatography	Kojistatin A_TMS_29	CCC(C)C(N=C(O)C1OC1C(=O)O)C(=NCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	3177.27
Gas Chromatography	Kojistatin A_TMS_30	CCC(C)C(N=C(O)C1OC1C(=O)O)C(O)=NCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2598.05
Gas Chromatography	Kojistatin A_TMS_31	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCNCCCN[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2166.89
Gas Chromatography	Kojistatin A_TMS_32	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCN(CCCN)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2098.21
Gas Chromatography	Kojistatin A_TMS_33	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1695.04
Gas Chromatography	Kojistatin A_TMS_34	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2202.13
Gas Chromatography	Kojistatin A_TMS_35	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(=NCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1547.38
Gas Chromatography	Kojistatin A_TMS_36	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(=NCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1524.63
Gas Chromatography	Kojistatin A_TMS_37	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(O)=NCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1773.68
Gas Chromatography	Kojistatin A_TMS_38	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2070.86
Gas Chromatography	Kojistatin A_TMS_39	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1693.24
Gas Chromatography	Kojistatin A_TMS_40	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	558.832
Gas Chromatography	Kojistatin A_TMS_41	CCC(C)C(N=C(O)C1OC1C(=O)O)C(=NCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2994.88
Gas Chromatography	Kojistatin A_TMS_42	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCN(CCCN[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2302.89
Gas Chromatography	Kojistatin A_TMS_43	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCNCCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2526.43
Gas Chromatography	Kojistatin A_TMS_44	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(O)=NCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	1071.33
Gas Chromatography	Kojistatin A_TMS_45	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O)C(=NCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2283.4
Gas Chromatography	Kojistatin A_TMS_46	CCC(C)C(N=C(O)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2371.48
Gas Chromatography	Kojistatin A_TMS_47	CCC(C)C(N=C(O[Si](C)(C)C)C1OC1C(=O)O[Si](C)(C)C)C(=NCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1672.66

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
Eukaryota/Fungi	Ascomycota	1	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

78444217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85153105

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 Kojistatin A (MMDBc0012263)

MOL for #<Metabolite:0x00007f9ab2461a50>

3D MOL for #<Metabolite:0x00007f9ab2461a50>

3D SDF for #<Metabolite:0x00007f9ab2461a50>

3D-SDF for #<Metabolite:0x00007f9ab2461a50>

PDB for #<Metabolite:0x00007f9ab2461a50>

3D PDB for #<Metabolite:0x00007f9ab2461a50>

SMILES for #<Metabolite:0x00007f9ab2461a50>

INCHI for #<Metabolite:0x00007f9ab2461a50>

Structure for #<Metabolite:0x00007f9ab2461a50>

3D Structure for #<Metabolite:0x00007f9ab2461a50>