MiMeDB: Showing metabocard for Notoamide S (MMDBc0020230)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:12:22 UTC

Update Date

2022-08-31 06:46:30 UTC

Metabolite ID

MMDBc0020230

Metabolite Identification

Common Name

Notoamide S

Description

notoamide S belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review a significant number of articles have been published on notoamide S.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152112122D          

 34 37  0  0  1  0            999 V2000
    1.0265    1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119   -3.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -4.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610    0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395    1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997   -1.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -3.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -2.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997   -0.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -3.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -0.8092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3151   -1.6342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1389   -3.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -2.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -1.0868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -0.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -3.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -2.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006    0.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    0.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -2.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  2  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  6  0  0  0
 20  8  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  2  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 26 23  1  0  0  0  0
 27 19  1  0  0  0  0
 27 24  2  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 13  1  0  0  0  0
 29 20  1  0  0  0  0
 29 25  1  0  0  0  0
 30 21  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  2  0  0  0  0
 19 33  1  1  0  0  0
 20 34  1  1  0  0  0
M  END


  Mrv1652305152112122D          

 34 37  0  0  1  0            999 V2000
    1.0265    1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119   -3.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -4.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610    0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395    1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997   -1.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -3.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -2.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997   -0.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -3.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -0.8092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3151   -1.6342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1389   -3.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -2.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -1.0868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -0.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -3.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -2.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006    0.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    0.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -2.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  2  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  6  0  0  0
 20  8  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  2  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  0  0  0  0
 26  5  1  0  0  0  0
 26  6  1  0  0  0  0
 26 23  1  0  0  0  0
 27 19  1  0  0  0  0
 27 24  2  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 13  1  0  0  0  0
 29 20  1  0  0  0  0
 29 25  1  0  0  0  0
 30 21  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  2  0  0  0  0
 19 33  1  1  0  0  0
 20 34  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020230

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=C(NC3=C1C=CC(O)=C3CC=C(C)C)C(C)(C)C=C)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C26H33N3O3/c1-6-26(4,5)23-18(14-19-25(32)29-13-7-8-20(29)24(31)27-19)16-11-12-21(30)17(22(16)28-23)10-9-15(2)3/h6,9,11-12,19-20,28,30H,1,7-8,10,13-14H2,2-5H3,(H,27,31)/t19-,20-/m0/s1

> <INCHI_KEY>
ZGWIWQJHQKPWGB-PMACEKPBSA-N

> <FORMULA>
C26H33N3O3

> <MOLECULAR_WEIGHT>
435.568

> <EXACT_MASS>
435.252191935

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.1994169140673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,8aS)-1-hydroxy-3-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.804959821333334

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.839481370530255

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.602304990278273

> <JCHEM_PKA_STRONGEST_BASIC>
1.2141181485600496

> <JCHEM_POLAR_SURFACE_AREA>
88.92000000000002

> <JCHEM_REFRACTIVITY>
127.92329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,8aS)-1-hydroxy-3-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-3H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one

> <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       1.916   3.159   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.676  -5.787   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.121  -8.397   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.234   0.942   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.247   0.302   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.060   2.129   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.691  -2.281   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.786  -3.526   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.139  -6.612   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.663  -5.147   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.144  -4.187   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.620  -5.651   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.786  -1.035   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.320  -0.741   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.645  -6.932   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.174  -3.042   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.156  -4.827   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.013  -1.511   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.654  -1.511   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.321  -3.051   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.126  -5.971   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.681  -3.362   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.420  -0.884   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.988  -3.821   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.988  -0.741   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.740   0.622   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.654  -3.051   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       3.451  -2.029   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -4.321  -1.511   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       2.602  -7.436   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.988  -5.361   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.988   0.799   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0      -1.654   0.029   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.482  -4.582   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4   26                                                            
CONECT    5   26                                                            
CONECT    6    1   26                                                       
CONECT    7    8   13                                                       
CONECT    8    7   20                                                       
CONECT    9   10   15                                                       
CONECT   10    9   17                                                       
CONECT   11   12   16                                                       
CONECT   12   11   21                                                       
CONECT   13    7   29                                                       
CONECT   14   18   19                                                       
CONECT   15    2    3    9                                                  
CONECT   16   11   18   22                                                  
CONECT   17   10   21   22                                                  
CONECT   18   14   16   23                                                  
CONECT   19   14   25   27   33                                             
CONECT   20    8   24   29   34                                             
CONECT   21   12   17   30                                                  
CONECT   22   16   17   28                                                  
CONECT   23   18   26   28                                                  
CONECT   24   20   27   31                                                  
CONECT   25   19   29   32                                                  
CONECT   26    4    5    6   23                                             
CONECT   27   19   24                                                       
CONECT   28   22   23                                                       
CONECT   29   13   20   25                                                  
CONECT   30   21                                                            
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₃₃N₃O₃

Average Mass

435.568

Monoisotopic Mass

435.252191935

IUPAC Name

(3S,8aS)-1-hydroxy-3-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one

Traditional Name

(3S,8aS)-1-hydroxy-3-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-3H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=C(NC3=C1C=CC(O)=C3CC=C(C)C)C(C)(C)C=C)N=C2O

InChI Identifier

InChI=1S/C26H33N3O3/c1-6-26(4,5)23-18(14-19-25(32)29-13-7-8-20(29)24(31)27-19)16-11-12-21(30)17(22(16)28-23)10-9-15(2)3/h6,9,11-12,19-20,28,30H,1,7-8,10,13-14H2,2-5H3,(H,27,31)/t19-,20-/m0/s1

InChI Key

ZGWIWQJHQKPWGB-PMACEKPBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
3-alkylindole
Hydroxyindole
Indole
Indole or derivatives
2,5-dioxopiperazine
Dioxopiperazine
N-alkylpiperazine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Substituted pyrrole
1,4-diazinane
Piperazine
Pyrrolidine
Pyrrole
Tertiary carboxylic acid amide
Heteroaromatic compound
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Carbonyl group
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	0.022 g/L	ALOGPS
logP	4.07	ALOGPS
logP	4.8	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	1.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	127.92 m³·mol⁻¹	ChemAxon
Polarizability	49.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_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

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	3	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

C00051826

Chemspider ID

58837837

KEGG Compound ID

Not Available

BioCyc ID

CPD-17357

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

38363979

PDB ID

Not Available

ChEBI ID

145683

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Notoamide S (MMDBc0020230)

MOL for #<Metabolite:0x00007fecdc022c60>

3D MOL for #<Metabolite:0x00007fecdc022c60>

3D SDF for #<Metabolite:0x00007fecdc022c60>

3D-SDF for #<Metabolite:0x00007fecdc022c60>

PDB for #<Metabolite:0x00007fecdc022c60>

3D PDB for #<Metabolite:0x00007fecdc022c60>

SMILES for #<Metabolite:0x00007fecdc022c60>

INCHI for #<Metabolite:0x00007fecdc022c60>

Structure for #<Metabolite:0x00007fecdc022c60>

3D Structure for #<Metabolite:0x00007fecdc022c60>