MiMeDB: Showing metabocard for Stephacidin A (MMDBc0011206)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:07:49 UTC

Update Date

2022-08-31 06:32:43 UTC

Metabolite ID

MMDBc0011206

Metabolite Identification

Common Name

Stephacidin A

Description

26-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4(13),5,7(12),10,25-hexaen-24-one belongs to the class of organic compounds known as pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline. 26-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4(13),5,7(12),10,25-hexaen-24-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004161504232D          

 32 38  0  0  0  0            999 V2000
   11.0763    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4886    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1609    1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0205    0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1981    0.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7299   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076   -0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232    0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    0.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871    2.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    1.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    1.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415    0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    0.7098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897   -0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325    2.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114    1.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566    2.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943    2.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7421    1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201    1.9697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0215    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3120    1.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1344    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  9 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  2 32  1  0  0  0  0
M  END


  Mrv1533004161504232D          

 32 38  0  0  0  0            999 V2000
   11.0763    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4886    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1609    1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0205    0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1981    0.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7299   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076   -0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232    0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    0.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871    2.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    1.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    1.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415    0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    0.7098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897   -0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325    2.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114    1.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566    2.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943    2.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7421    1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201    1.9697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0215    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3120    1.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1344    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  9 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0011206

> <DATABASE_NAME>
MIME

> <SMILES>
CC1(C)OC2=CC=C3C4=C(NC3=C2C=C1)C(C)(C)C1CC23CCCN2C(=O)C1(C4)NC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)

> <INCHI_KEY>
YCWBTRJVYADFLQ-UHFFFAOYSA-N

> <FORMULA>
C26H29N3O3

> <MOLECULAR_WEIGHT>
431.536

> <EXACT_MASS>
431.220891806

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.82714890228584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12-pentaene-24,26-dione

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
2.8902196629999994

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.402976110408233

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.768018043601023

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1973723023584273

> <JCHEM_POLAR_SURFACE_AREA>
74.43

> <JCHEM_REFRACTIVITY>
121.864

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12-pentaene-24,26-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      20.676   1.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.579   2.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.834   2.978   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.705   0.817   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      17.170   0.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.296  -0.328   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.761  -0.205   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.100   1.186   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.624   1.625   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.243   0.849   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.743   1.409   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.277   1.521   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.340   2.926   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.496   3.944   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.888   3.044   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.323   3.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.266   2.234   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.304   1.053   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.872   1.325   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.336   0.383   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.381  -1.156   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.274   4.068   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.728   3.130   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.163   3.873   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.186   5.063   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.123   5.077   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.585   3.165   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      14.038   3.677   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      14.973   2.454   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.509   2.331   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.382   3.599   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.918   3.476   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   32                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20   23                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19   22                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   11   21                                                  
CONECT   21   20                                                            
CONECT   22   15   23                                                       
CONECT   23   22   11   24                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24    9   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28    8   30                                                  
CONECT   30   29    5   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31    2                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   76    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₂₉N₃O₃

Average Mass

431.536

Monoisotopic Mass

431.220891806

IUPAC Name

9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12-pentaene-24,26-dione

Traditional Name

9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-3(15),4,6,10,12-pentaene-24,26-dione

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=CC=C3C4=C(NC3=C2C=C1)C(C)(C)C1CC23CCCN2C(=O)C1(C4)NC3=O

InChI Identifier

InChI=1S/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)

InChI Key

YCWBTRJVYADFLQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Pyrroloquinolines

Direct Parent

Pyrroloquinolines

Alternative Parents

Substituents

Carbazole
Pyrroloquinoline
2,2-dimethyl-1-benzopyran
Isoquinolone
Alpha-amino acid or derivatives
Azaspirodecane
Benzopyran
1-benzopyran
3-alkylindole
Indolizidine
Indole or derivatives
Indole
Dioxopiperazine
2,5-dioxopiperazine
N-alkylpiperazine
Alkyl aryl ether
Piperidinone
Delta-lactam
1,4-diazinane
Benzenoid
Piperazine
Piperidine
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Heteroaromatic compound
Lactam
Secondary carboxylic acid amide
Carboxamide group
Ether
Azacycle
Oxacycle
Carboxylic acid derivative
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	3.64	ALOGPS
logP	2.89	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.77	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.43 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	121.86 m³·mol⁻¹	ChemAxon
Polarizability	48.83 Å³	ChemAxon
Number of Rings	7	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_1_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	3	Human feces	Metabolic reconstruction
Eukaryota/Fungi	nah	1		Metabolic reconstruction

Exposure Sources

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10274385

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Stephacidin A (MMDBc0011206)

MOL for #<Metabolite:0x00007fdafe270e08>

3D MOL for #<Metabolite:0x00007fdafe270e08>

3D SDF for #<Metabolite:0x00007fdafe270e08>

3D-SDF for #<Metabolite:0x00007fdafe270e08>

PDB for #<Metabolite:0x00007fdafe270e08>

3D PDB for #<Metabolite:0x00007fdafe270e08>

SMILES for #<Metabolite:0x00007fdafe270e08>

INCHI for #<Metabolite:0x00007fdafe270e08>

Structure for #<Metabolite:0x00007fdafe270e08>

3D Structure for #<Metabolite:0x00007fdafe270e08>