MiMeDB: Showing metabocard for Acetylaranotin (MMDBc0020405)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:25:45 UTC

Update Date

2022-08-31 06:46:47 UTC

Metabolite ID

MMDBc0020405

Metabolite Identification

Common Name

Acetylaranotin

Description

Acetylaranotin, also known as LL-S 88, belongs to the class of organic compounds known as epipolythiodioxopiperazines. Epipolythiodioxopiperazines are compounds containing an epipolythiodioxopiperazine moiety, which consists of a 2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione ring system. One distinct characteristics of Epipolythiodioxopiperazines is the presence of unique di- or polysulfide bridges. Acetylaranotin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004261511192D          

 34 39  0  0  0  0            999 V2000
    8.1402    4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5857    4.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4098    4.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071    3.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    2.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4716    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0604    2.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9758    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2815    0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5002    1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983    0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597    1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457    1.5153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6322    2.2125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126    2.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071    3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134    2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    2.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    0.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785   -1.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9142    0.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7922    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408    3.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3608    2.0631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  2  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
 10 34  1  0  0  0  0
M  END


  Mrv1533004261511192D          

 34 39  0  0  0  0            999 V2000
    8.1402    4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5857    4.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4098    4.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071    3.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    2.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4716    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0604    2.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9758    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2815    0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5002    1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983    0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597    1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457    1.5153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6322    2.2125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126    2.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071    3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134    2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    2.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    0.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785   -1.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9142    0.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7922    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408    3.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3608    2.0631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  2  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
 10 34  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020405

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)OC1C=COC=C2CC34SSC5(CC6=COC=CC(OC(C)=O)C6N5C3=O)C(=O)N4C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N2O8S2/c1-11(25)31-15-3-5-29-9-13-7-21-20(28)24-18-14(10-30-6-4-16(18)32-12(2)26)8-22(24,34-33-21)19(27)23(21)17(13)15/h3-6,9-10,15-18H,7-8H2,1-2H3

> <INCHI_KEY>
OHTZNUUGYPDWEB-UHFFFAOYSA-N

> <FORMULA>
C22H20N2O8S2

> <MOLECULAR_WEIGHT>
504.53

> <EXACT_MASS>
504.06610796

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
46.71290218114612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-(acetyloxy)-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]tetracosa-6,9,17,20-tetraen-5-yl acetate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.4071019946666657

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.850951987293593

> <JCHEM_POLAR_SURFACE_AREA>
111.67999999999999

> <JCHEM_REFRACTIVITY>
120.86499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-(acetyloxy)-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]tetracosa-6,9,17,20-tetraen-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      15.195   9.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.027   7.711   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      17.565   7.783   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.320   6.342   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.152   5.046   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.680   5.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.779   4.154   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.622   2.623   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.325   1.791   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.867   2.286   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.557   1.422   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.178   2.237   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      11.845   2.828   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0      12.380   4.130   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      11.037   4.716   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.720   5.604   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.380   4.794   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.932   5.318   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.620   4.512   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.431   2.983   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.509   1.883   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.041   2.040   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.847   0.728   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.114  -0.626   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.920  -1.938   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.574  -0.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.874   3.336   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      10.469   3.113   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      11.516   1.743   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.040   0.279   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.679   5.226   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.143   6.695   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      13.740   3.851   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      15.345   3.734   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   29   33                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   28   31                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   17   28                                                  
CONECT   28   27   15   29                                                  
CONECT   29   28   12   30                                                  
CONECT   30   29                                                            
CONECT   31   15   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   12   34                                                  
CONECT   34   33    5   10                                                  
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

Synonyms

Value	Source
LL-S 88	MeSH

Molecular Formula

C₂₂H₂₀N₂O₈S₂

Average Mass

504.53

Monoisotopic Mass

504.06610796

IUPAC Name

16-(acetyloxy)-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]tetracosa-6,9,17,20-tetraen-5-yl acetate

Traditional Name

16-(acetyloxy)-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]tetracosa-6,9,17,20-tetraen-5-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C=COC=C2CC34SSC5(CC6=COC=CC(OC(C)=O)C6N5C3=O)C(=O)N4C12

InChI Identifier

InChI=1S/C22H20N2O8S2/c1-11(25)31-15-3-5-29-9-13-7-21-20(28)24-18-14(10-30-6-4-16(18)32-12(2)26)8-22(24,34-33-21)19(27)23(21)17(13)15/h3-6,9-10,15-18H,7-8H2,1-2H3

InChI Key

OHTZNUUGYPDWEB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epipolythiodioxopiperazines. Epipolythiodioxopiperazines are compounds containing an epipolythiodioxopiperazine moiety, which consists of a 2,3-dithia-5,7-diazabicyclo[2.2.2]Octane-6,8-dione ring system. One distinct characteristics of Epipolythiodioxopiperazines is the presence of unique di- or polysulfide bridges.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Epipolythiodioxopiperazines

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Epipolythiodioxopiperazine
N-alkylpiperazine
Dicarboxylic acid or derivatives
Dithiazinane
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Organic disulfide
Carboxylic acid derivative
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.38 g/L	ALOGPS
logP	1.43	ALOGPS
logP	0.41	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	120.86 m³·mol⁻¹	ChemAxon
Polarizability	46.71 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	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

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	2	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

161315

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 Acetylaranotin (MMDBc0020405)

MOL for #<Metabolite:0x00007f46bb20d150>

3D MOL for #<Metabolite:0x00007f46bb20d150>

3D SDF for #<Metabolite:0x00007f46bb20d150>

3D-SDF for #<Metabolite:0x00007f46bb20d150>

PDB for #<Metabolite:0x00007f46bb20d150>

3D PDB for #<Metabolite:0x00007f46bb20d150>

SMILES for #<Metabolite:0x00007f46bb20d150>

INCHI for #<Metabolite:0x00007f46bb20d150>

Structure for #<Metabolite:0x00007f46bb20d150>

3D Structure for #<Metabolite:0x00007f46bb20d150>