MiMeDB: Showing metabocard for 7-epi-8-hydroxyaltertoxin I (MMDBc0008760)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:30:32 UTC

Update Date

2025-10-07 16:05:30 UTC

Metabolite ID

MMDBc0008760

Metabolite Identification

Common Name

7-epi-8-hydroxyaltertoxin I

Description

7-epi-8-hydroxyaltertoxin I is a perylene derivative, a chemical class known for its complex polycyclic aromatic structures. This compound was identified as a metabolite produced by the marine endophytic fungus Alternaria alternata, which was isolated from an unidentified algal species of the genus Laurencia. The isolation of 7-epi-8-hydroxyaltertoxin I, along with other compounds such as 6-epi-stemphytriol, stemphyperylenol, and altertoxin I, highlights the diverse biosynthetic capabilities of this fungal species and its potential ecological roles within marine environments. Perylene derivatives like 7-epi-8-hydroxyaltertoxin I are of interest due to their unique chemical properties and possible biological activities, which may include antimicrobial or cytotoxic effects, although specific biological functions of this compound remain to be fully elucidated. Further research could explore its potential applications in pharmacology or biotechnology, given the increasing interest in natural products derived from marine organisms. (PMID:19967977 )

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103302D          

 30 34  0  0  1  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  2  0  0  0  0
 24 17  2  0  0  0  0
 18 25  1  6  0  0  0
 19 26  1  6  0  0  0
 20 27  1  6  0  0  0
 16 28  1  1  0  0  0
 18 29  1  1  0  0  0
 19 30  1  1  0  0  0
M  END


  Mrv1652305152103302D          

 30 34  0  0  1  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  2  0  0  0  0
 24 17  2  0  0  0  0
 18 25  1  6  0  0  0
 19 26  1  6  0  0  0
 20 27  1  6  0  0  0
 16 28  1  1  0  0  0
 18 29  1  1  0  0  0
 19 30  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008760

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(O)C(=O)C2=C(O)C=CC3=C2[C@]([H])([C@@]1([H])O)[C@@]1(O)CCC(=O)C2=C(O)C=CC3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O7/c21-9-4-2-8-7-1-3-10(22)14-12(7)16(18(25)19(26)17(14)24)20(27)6-5-11(23)13(9)15(8)20/h1-4,16,18-19,21-22,25-27H,5-6H2/t16-,18-,19+,20-/m1/s1

> <INCHI_KEY>
WUCMTTYUUQBEMP-RSPOEFSDSA-N

> <FORMULA>
C20H16O7

> <MOLECULAR_WEIGHT>
368.341

> <EXACT_MASS>
368.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.144980272939094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,12aS,12bR)-1,2,4,9,12a-pentahydroxy-1,2,3,10,11,12,12a,12b-octahydroperylene-3,10-dione

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.1645143636666668

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.865064554341469

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.177649553275602

> <JCHEM_PKA_STRONGEST_BASIC>
-3.461151003543291

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
93.9924

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,12aS,12bR)-1,2,4,9,12a-pentahydroxy-2,11,12,12b-tetrahydro-1H-perylene-3,10-dione

> <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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   28  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       9.336  -3.850   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      10.669  -1.540   0.000  0.00  0.00           H+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1   10                                                       
CONECT    4    2    9                                                       
CONECT    5    6   11                                                       
CONECT    6    5   20                                                       
CONECT    7    1    8   12                                                  
CONECT    8    2    7   15                                                  
CONECT    9    4   13   21                                                  
CONECT   10    3   14   22                                                  
CONECT   11    5   13   23                                                  
CONECT   12    7   14   16                                                  
CONECT   13    9   11   15                                                  
CONECT   14   10   12   17                                                  
CONECT   15    8   13   20                                                  
CONECT   16   12   18   20   28                                             
CONECT   17   14   19   24                                                  
CONECT   18   16   19   25   29                                             
CONECT   19   17   18   26   30                                             
CONECT   20    6   15   16   27                                             
CONECT   21    9                                                            
CONECT   22   10                                                            
CONECT   23   11                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   16                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

Synonyms

Not Available

Molecular Formula

C₂₀H₁₆O₇

Average Mass

368.341

Monoisotopic Mass

368.089602855

IUPAC Name

(1R,2R,12aS,12bR)-1,2,4,9,12a-pentahydroxy-1,2,3,10,11,12,12a,12b-octahydroperylene-3,10-dione

Traditional Name

(1R,2R,12aS,12bR)-1,2,4,9,12a-pentahydroxy-2,11,12,12b-tetrahydro-1H-perylene-3,10-dione

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)C(=O)C2=C(O)C=CC3=C2[C@]([H])([C@@]1([H])O)[C@@]1(O)CCC(=O)C2=C(O)C=CC3=C12

InChI Identifier

InChI=1S/C20H16O7/c21-9-4-2-8-7-1-3-10(22)14-12(7)16(18(25)19(26)17(14)24)20(27)6-5-11(23)13(9)15(8)20/h1-4,16,18-19,21-22,25-27H,5-6H2/t16-,18-,19+,20-/m1/s1

InChI Key

WUCMTTYUUQBEMP-RSPOEFSDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as perylenequinones. These are heterocyclic compounds characterized by two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Perylenequinones

Sub Class

Not Available

Direct Parent

Perylenequinones

Alternative Parents

Substituents

Perylenequinone
Phenanthrene
Naphthalene
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Tertiary alcohol
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.3 g/L	ALOGPS
logP	1.44	ALOGPS
logP	1.16	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	8.18	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	93.99 m³·mol⁻¹	ChemAxon
Polarizability	36.14 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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_5_1) - 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)		2022-08-20	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	293.2
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	142.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	348.5
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	427.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	339.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	195.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1844.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	133.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	395.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	160.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	272.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	149.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	103.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	264.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	400.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	104.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	250.4
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1196.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	639.5

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_1	C[Si](C)(C)O[C@H]1C(=O)C2=C(O)C=CC3=C2[C@H]([C@H]1O)[C@@]1(O)CCC(=O)C2=C1C3=CC=C2O	standard non polar	2025-10-23	1313.36
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_2	C[Si](C)(C)OC1=CC=C2C3=CC=C(O)C4=C3[C@](O)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O)[C@@H]3O	standard non polar	2025-10-23	2118.18
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_3	C[Si](C)(C)O[C@H]1[C@@H](O)C(=O)C2=C(O)C=CC3=C2[C@H]1[C@@]1(O)CCC(=O)C2=C1C3=CC=C2O	standard non polar	2025-10-23	2448.25
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_4	C[Si](C)(C)O[C@]12CCC(=O)C3=C(O)C=CC(=C31)C1=CC=C(O)C3=C1[C@@H]2[C@@H](O)[C@@H](O)C3=O	standard non polar	2025-10-23	1662.54
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_5	C[Si](C)(C)OC1=CC=C2C3=C4C(=C(O)C=C3)C(=O)[C@H](O)[C@H](O)[C@@H]4[C@@]3(O)CCC(=O)C1=C23	standard non polar	2025-10-23	1904.18
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_6	C[Si](C)(C)OC1=CC=C2C3=CC=C(O)C4=C3[C@](O)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O[Si](C)(C)C)[C@@H]3O	standard non polar	2025-10-23	2613.67
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_7	C[Si](C)(C)O[C@H]1C(=O)C2=C(O)C=CC3=C2[C@H]([C@H]1O[Si](C)(C)C)[C@@]1(O)CCC(=O)C2=C1C3=CC=C2O	standard non polar	2025-10-23	2411.9
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_8	C[Si](C)(C)O[C@H]1C(=O)C2=C(O)C=CC3=C2[C@H]([C@H]1O)[C@@]1(O[Si](C)(C)C)CCC(=O)C2=C1C3=CC=C2O	standard non polar	2025-10-23	1683.95
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_9	C[Si](C)(C)OC1=CC=C2C3=C4C(=C(O)C=C3)C(=O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]4[C@@]3(O)CCC(=O)C1=C23	standard non polar	2025-10-23	1213.58
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_10	C[Si](C)(C)OC1=CC=C2C3=CC=C(O)C4=C3[C@](O)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O)[C@@H]3O[Si](C)(C)C	standard non polar	2025-10-23	2160.56
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_11	C[Si](C)(C)OC1=CC=C2C3=CC=C(O)C4=C3[C@](O[Si](C)(C)C)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O)[C@@H]3O	standard non polar	2025-10-23	1545.2
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_12	C[Si](C)(C)OC1=CC=C2C3=CC=C(O[Si](C)(C)C)C4=C3[C@](O)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O)[C@@H]3O	standard non polar	2025-10-23	1666.57
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_13	C[Si](C)(C)O[C@H]1[C@@H](O)C(=O)C2=C(O)C=CC3=C2[C@H]1[C@@]1(O[Si](C)(C)C)CCC(=O)C2=C1C3=CC=C2O	standard non polar	2025-10-23	1544.02
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_14	C[Si](C)(C)OC1=CC=C2C3=C4C(=C(O)C=C3)C(=O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]4[C@@]3(O)CCC(=O)C1=C23	standard non polar	2025-10-23	2353.51
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_15	C[Si](C)(C)OC1=CC=C2C3=C4C(=C(O)C=C3)C(=O)[C@H](O)[C@H](O)[C@@H]4[C@@]3(O[Si](C)(C)C)CCC(=O)C1=C23	standard non polar	2025-10-23	1353.93
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_16	C[Si](C)(C)OC1=CC=C2C3=CC=C(O)C4=C3[C@](O)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C	standard non polar	2025-10-23	2811.0
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_17	C[Si](C)(C)OC1=CC=C2C3=CC=C(O)C4=C3[C@](O[Si](C)(C)C)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O[Si](C)(C)C)[C@@H]3O	standard non polar	2025-10-23	1543.42
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_18	C[Si](C)(C)OC1=CC=C2C3=CC=C(O[Si](C)(C)C)C4=C3[C@](O)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O[Si](C)(C)C)[C@@H]3O	standard non polar	2025-10-23	2231.74
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_19	C[Si](C)(C)O[C@H]1C(=O)C2=C(O)C=CC3=C2[C@H]([C@H]1O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC(=O)C2=C1C3=CC=C2O	standard non polar	2025-10-23	486.289
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_20	C[Si](C)(C)OC1=CC=C2C3=C4C(=C(O)C=C3)C(=O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]4[C@@]3(O)CCC(=O)C1=C23	standard non polar	2025-10-23	2329.7
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_21	C[Si](C)(C)OC1=CC=C2C3=C4C(=C(O)C=C3)C(=O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]4[C@@]3(O[Si](C)(C)C)CCC(=O)C1=C23	standard non polar	2025-10-23	2783.8
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_22	C[Si](C)(C)OC1=CC=C2C3=CC=C(O)C4=C3[C@](O[Si](C)(C)C)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O)[C@@H]3O[Si](C)(C)C	standard non polar	2025-10-23	2946.11
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_23	C[Si](C)(C)OC1=CC=C2C3=CC=C(O[Si](C)(C)C)C4=C3[C@](O)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O)[C@@H]3O[Si](C)(C)C	standard non polar	2025-10-23	2259.1
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_24	C[Si](C)(C)OC1=CC=C2C3=CC=C(O[Si](C)(C)C)C4=C3[C@](O[Si](C)(C)C)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O)[C@@H]3O	standard non polar	2025-10-23	2169.87
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_25	C[Si](C)(C)OC1=CC=C2C3=C4C(=C(O)C=C3)C(=O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]4[C@@]3(O[Si](C)(C)C)CCC(=O)C1=C23	standard non polar	2025-10-23	1851.3
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_26	C[Si](C)(C)OC1=CC=C2C3=CC=C(O)C4=C3[C@](O[Si](C)(C)C)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C	standard non polar	2025-10-23	1642.27
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_27	C[Si](C)(C)OC1=CC=C2C3=CC=C(O[Si](C)(C)C)C4=C3[C@](O)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C	standard non polar	2025-10-23	2622.22
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_28	C[Si](C)(C)OC1=CC=C2C3=CC=C(O[Si](C)(C)C)C4=C3[C@](O[Si](C)(C)C)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O[Si](C)(C)C)[C@@H]3O	standard non polar	2025-10-23	2014.72
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_29	C[Si](C)(C)OC1=CC=C2C3=C4C(=C(O)C=C3)C(=O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]4[C@@]3(O[Si](C)(C)C)CCC(=O)C1=C23	standard non polar	2025-10-23	1629.2
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_30	C[Si](C)(C)OC1=CC=C2C3=CC=C(O[Si](C)(C)C)C4=C3[C@](O[Si](C)(C)C)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O)[C@@H]3O[Si](C)(C)C	standard non polar	2025-10-23	2474.82
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_31	C[Si](C)(C)OC1=CC=C2C3=CC=C(O[Si](C)(C)C)C4=C3[C@](O[Si](C)(C)C)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C	standard non polar	2025-10-23	1021.92
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_1	C[Si](C)(C)O[C@H]1C(=O)C2=C(O)C=CC3=C2[C@H]([C@H]1O)[C@@]1(O)CCC(=O)C2=C1C3=CC=C2O	standard polar	2025-10-23	2184.1
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_2	C[Si](C)(C)OC1=CC=C2C3=CC=C(O)C4=C3[C@](O)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O)[C@@H]3O	standard polar	2025-10-23	1681.34
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_3	C[Si](C)(C)O[C@H]1[C@@H](O)C(=O)C2=C(O)C=CC3=C2[C@H]1[C@@]1(O)CCC(=O)C2=C1C3=CC=C2O	standard polar	2025-10-23	2047.35
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_4	C[Si](C)(C)O[C@]12CCC(=O)C3=C(O)C=CC(=C31)C1=CC=C(O)C3=C1[C@@H]2[C@@H](O)[C@@H](O)C3=O	standard polar	2025-10-23	1524.68
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_5	C[Si](C)(C)OC1=CC=C2C3=C4C(=C(O)C=C3)C(=O)[C@H](O)[C@H](O)[C@@H]4[C@@]3(O)CCC(=O)C1=C23	standard polar	2025-10-23	1422.68
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_6	C[Si](C)(C)OC1=CC=C2C3=CC=C(O)C4=C3[C@](O)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O[Si](C)(C)C)[C@@H]3O	standard polar	2025-10-23	1136.64
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_7	C[Si](C)(C)O[C@H]1C(=O)C2=C(O)C=CC3=C2[C@H]([C@H]1O[Si](C)(C)C)[C@@]1(O)CCC(=O)C2=C1C3=CC=C2O	standard polar	2025-10-23	1639.15
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_8	C[Si](C)(C)O[C@H]1C(=O)C2=C(O)C=CC3=C2[C@H]([C@H]1O)[C@@]1(O[Si](C)(C)C)CCC(=O)C2=C1C3=CC=C2O	standard polar	2025-10-23	1449.86
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_9	C[Si](C)(C)OC1=CC=C2C3=C4C(=C(O)C=C3)C(=O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]4[C@@]3(O)CCC(=O)C1=C23	standard polar	2025-10-23	1903.12
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_10	C[Si](C)(C)OC1=CC=C2C3=CC=C(O)C4=C3[C@](O)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O)[C@@H]3O[Si](C)(C)C	standard polar	2025-10-23	1657.76
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_11	C[Si](C)(C)OC1=CC=C2C3=CC=C(O)C4=C3[C@](O[Si](C)(C)C)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O)[C@@H]3O	standard polar	2025-10-23	2646.71
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_12	C[Si](C)(C)OC1=CC=C2C3=CC=C(O[Si](C)(C)C)C4=C3[C@](O)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O)[C@@H]3O	standard polar	2025-10-23	2302.87
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_13	C[Si](C)(C)O[C@H]1[C@@H](O)C(=O)C2=C(O)C=CC3=C2[C@H]1[C@@]1(O[Si](C)(C)C)CCC(=O)C2=C1C3=CC=C2O	standard polar	2025-10-23	1618.54
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_14	C[Si](C)(C)OC1=CC=C2C3=C4C(=C(O)C=C3)C(=O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]4[C@@]3(O)CCC(=O)C1=C23	standard polar	2025-10-23	2009.68
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_15	C[Si](C)(C)OC1=CC=C2C3=C4C(=C(O)C=C3)C(=O)[C@H](O)[C@H](O)[C@@H]4[C@@]3(O[Si](C)(C)C)CCC(=O)C1=C23	standard polar	2025-10-23	2184.95
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_16	C[Si](C)(C)OC1=CC=C2C3=CC=C(O)C4=C3[C@](O)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C	standard polar	2025-10-23	1497.64
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_17	C[Si](C)(C)OC1=CC=C2C3=CC=C(O)C4=C3[C@](O[Si](C)(C)C)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O[Si](C)(C)C)[C@@H]3O	standard polar	2025-10-23	1394.57
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_18	C[Si](C)(C)OC1=CC=C2C3=CC=C(O[Si](C)(C)C)C4=C3[C@](O)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O[Si](C)(C)C)[C@@H]3O	standard polar	2025-10-23	2908.46
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_19	C[Si](C)(C)O[C@H]1C(=O)C2=C(O)C=CC3=C2[C@H]([C@H]1O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CCC(=O)C2=C1C3=CC=C2O	standard polar	2025-10-23	1142.44
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_20	C[Si](C)(C)OC1=CC=C2C3=C4C(=C(O)C=C3)C(=O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]4[C@@]3(O)CCC(=O)C1=C23	standard polar	2025-10-23	1736.03
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_21	C[Si](C)(C)OC1=CC=C2C3=C4C(=C(O)C=C3)C(=O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H]4[C@@]3(O[Si](C)(C)C)CCC(=O)C1=C23	standard polar	2025-10-23	1907.89
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_22	C[Si](C)(C)OC1=CC=C2C3=CC=C(O)C4=C3[C@](O[Si](C)(C)C)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O)[C@@H]3O[Si](C)(C)C	standard polar	2025-10-23	2409.55
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_23	C[Si](C)(C)OC1=CC=C2C3=CC=C(O[Si](C)(C)C)C4=C3[C@](O)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O)[C@@H]3O[Si](C)(C)C	standard polar	2025-10-23	1901.34
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_24	C[Si](C)(C)OC1=CC=C2C3=CC=C(O[Si](C)(C)C)C4=C3[C@](O[Si](C)(C)C)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O)[C@@H]3O	standard polar	2025-10-23	2613.89
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_25	C[Si](C)(C)OC1=CC=C2C3=C4C(=C(O)C=C3)C(=O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H]4[C@@]3(O[Si](C)(C)C)CCC(=O)C1=C23	standard polar	2025-10-23	2088.4
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_26	C[Si](C)(C)OC1=CC=C2C3=CC=C(O)C4=C3[C@](O[Si](C)(C)C)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C	standard polar	2025-10-23	2742.61
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_27	C[Si](C)(C)OC1=CC=C2C3=CC=C(O[Si](C)(C)C)C4=C3[C@](O)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C	standard polar	2025-10-23	2232.68
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_28	C[Si](C)(C)OC1=CC=C2C3=CC=C(O[Si](C)(C)C)C4=C3[C@](O[Si](C)(C)C)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O[Si](C)(C)C)[C@@H]3O	standard polar	2025-10-23	2054.67
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_29	C[Si](C)(C)OC1=CC=C2C3=C4C(=C(O)C=C3)C(=O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]4[C@@]3(O[Si](C)(C)C)CCC(=O)C1=C23	standard polar	2025-10-23	3106.58
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_30	C[Si](C)(C)OC1=CC=C2C3=CC=C(O[Si](C)(C)C)C4=C3[C@](O[Si](C)(C)C)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O)[C@@H]3O[Si](C)(C)C	standard polar	2025-10-23	1558.27
Gas Chromatography	7-epi-8-hydroxyaltertoxin I_TMS_31	C[Si](C)(C)OC1=CC=C2C3=CC=C(O[Si](C)(C)C)C4=C3[C@](O[Si](C)(C)C)(CCC4=O)[C@@H]3C2=C1C(=O)[C@H](O[Si](C)(C)C)[C@@H]3O[Si](C)(C)C	standard polar	2025-10-23	2135.28

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; Human supragingival plaque	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

27023991

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585408

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 7-epi-8-hydroxyaltertoxin I (MMDBc0008760)

MOL for #<Metabolite:0x00007f9ac85daa10>

3D MOL for #<Metabolite:0x00007f9ac85daa10>

3D SDF for #<Metabolite:0x00007f9ac85daa10>

3D-SDF for #<Metabolite:0x00007f9ac85daa10>

PDB for #<Metabolite:0x00007f9ac85daa10>

3D PDB for #<Metabolite:0x00007f9ac85daa10>

SMILES for #<Metabolite:0x00007f9ac85daa10>

INCHI for #<Metabolite:0x00007f9ac85daa10>

Structure for #<Metabolite:0x00007f9ac85daa10>

3D Structure for #<Metabolite:0x00007f9ac85daa10>