MiMeDB: Showing metabocard for Notoamide D (MMDBc0011076)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:02:42 UTC

Update Date

2022-08-31 06:32:37 UTC

Metabolite ID

MMDBc0011076

Metabolite Identification

Common Name

Notoamide D

Description

notoamide D belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review a significant number of articles have been published on notoamide D.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105022D          

 35 40  0  0  1  0            999 V2000
    2.3652   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651   -0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    2.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    1.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5046   -0.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402    1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    0.2093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1828    1.4578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9628    1.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725    1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    1.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2785    0.6953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9557    0.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669    0.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537    0.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016    2.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563    2.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7731    1.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   -0.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    0.8335    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  2  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 17  8  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23  6  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 24 12  1  0  0  0  0
 25 14  1  0  0  0  0
 25 16  1  0  0  0  0
 26 23  1  6  0  0  0
 26 25  1  0  0  0  0
 27 20  1  0  0  0  0
 27 26  1  0  0  0  0
 28 13  1  0  0  0  0
 28 17  1  0  0  0  0
 28 21  1  0  0  0  0
 29 18  1  0  0  0  0
 29 22  1  0  0  0  0
 29 26  1  0  0  0  0
 30 21  2  0  0  0  0
 31 22  2  0  0  0  0
 25 32  1  6  0  0  0
 33 19  1  0  0  0  0
 33 24  1  0  0  0  0
 17 34  1  1  0  0  0
 18 35  1  1  0  0  0
M  END


  Mrv1652305152105022D          

 35 40  0  0  1  0            999 V2000
    2.3652   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651   -0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    2.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    1.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5046   -0.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402    1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    0.2093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1828    1.4578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9628    1.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725    1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    1.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2785    0.6953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9557    0.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669    0.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537    0.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016    2.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563    2.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7731    1.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   -0.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    0.8335    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  2  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 17  8  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23  6  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 24 12  1  0  0  0  0
 25 14  1  0  0  0  0
 25 16  1  0  0  0  0
 26 23  1  6  0  0  0
 26 25  1  0  0  0  0
 27 20  1  0  0  0  0
 27 26  1  0  0  0  0
 28 13  1  0  0  0  0
 28 17  1  0  0  0  0
 28 21  1  0  0  0  0
 29 18  1  0  0  0  0
 29 22  1  0  0  0  0
 29 26  1  0  0  0  0
 30 21  2  0  0  0  0
 31 22  2  0  0  0  0
 25 32  1  6  0  0  0
 33 19  1  0  0  0  0
 33 24  1  0  0  0  0
 17 34  1  1  0  0  0
 18 35  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0011076

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]1([H])C[C@@]3(O)C4=C(N[C@]3(N1C2=O)C(C)(C)C=C)C1=C(OC(C)(C)C=C1)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C26H31N3O4/c1-6-23(2,3)26-25(32,14-18-21(30)28-13-7-8-17(28)22(31)29(18)26)16-9-10-19-15(20(16)27-26)11-12-24(4,5)33-19/h6,9-12,17-18,27,32H,1,7-8,13-14H2,2-5H3/t17-,18-,25+,26-/m0/s1

> <INCHI_KEY>
ZPTMKNVJQZMLNE-SSQYTKQRSA-N

> <FORMULA>
C26H31N3O4

> <MOLECULAR_WEIGHT>
449.551

> <EXACT_MASS>
449.23145649

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.769555317787876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,13S,16S,22S)-1-hydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.0^{2,11}.0^{5,10}.0^{14,22}.0^{16,20}]tricosa-2(11),3,5(10),8-tetraene-15,21-dione

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.4977837096666664

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.310207731639416

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.745282349602213

> <JCHEM_PKA_STRONGEST_BASIC>
0.28683782971198646

> <JCHEM_POLAR_SURFACE_AREA>
82.11

> <JCHEM_REFRACTIVITY>
126.04389999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,13S,16S,22S)-1-hydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.0^{2,11}.0^{5,10}.0^{14,22}.0^{16,20}]tricosa-2(11),3,5(10),8-tetraene-15,21-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       4.415  -2.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.281  -0.622   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.333   0.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.255  -0.713   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.627   1.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.361  -1.650   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.297   0.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.033  -0.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.246   3.969   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.758   3.679   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.763  -0.395   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.275  -0.685   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.851   1.814   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.435   3.652   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.257   1.059   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.239   2.803   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.194   0.391   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.208   2.721   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.264   2.225   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.744   1.349   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.695   3.011   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.707   0.101   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.807  -0.176   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.282   0.481   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.699   2.772   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.253   1.298   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       5.517   0.418   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -0.312   1.845   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       2.714   1.267   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       0.190   4.465   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.212  -1.353   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.145   4.246   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.777   1.935   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       0.545  -1.109   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.201   1.556   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2   23                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   24                                                            
CONECT    6    1   23                                                       
CONECT    7    8   13                                                       
CONECT    8    7   17                                                       
CONECT    9   10   16                                                       
CONECT   10    9   19                                                       
CONECT   11   12   15                                                       
CONECT   12   11   24                                                       
CONECT   13    7   28                                                       
CONECT   14   18   25                                                       
CONECT   15   11   19   20                                                  
CONECT   16    9   20   25                                                  
CONECT   17    8   22   28   34                                             
CONECT   18   14   21   29   35                                             
CONECT   19   10   15   33                                                  
CONECT   20   15   16   27                                                  
CONECT   21   18   28   30                                                  
CONECT   22   17   29   31                                                  
CONECT   23    2    3    6   26                                             
CONECT   24    4    5   12   33                                             
CONECT   25   14   16   26   32                                             
CONECT   26   23   25   27   29                                             
CONECT   27   20   26                                                       
CONECT   28   13   17   21                                                  
CONECT   29   18   22   26                                                  
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   25                                                            
CONECT   33   19   24                                                       
CONECT   34   17                                                            
CONECT   35   18                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

Synonyms

Value	Source
(-)-Notoamide D	ChEBI

Molecular Formula

C₂₆H₃₁N₃O₄

Average Mass

449.551

Monoisotopic Mass

449.23145649

IUPAC Name

(1R,13S,16S,22S)-1-hydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.0^{2,11}.0^{5,10}.0^{14,22}.0^{16,20}]tricosa-2(11),3,5(10),8-tetraene-15,21-dione

Traditional Name

(1R,13S,16S,22S)-1-hydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.0^{2,11}.0^{5,10}.0^{14,22}.0^{16,20}]tricosa-2(11),3,5(10),8-tetraene-15,21-dione

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCCN1C(=O)[C@]1([H])C[C@@]3(O)C4=C(N[C@]3(N1C2=O)C(C)(C)C=C)C1=C(OC(C)(C)C=C1)C=C4

InChI Identifier

InChI=1S/C26H31N3O4/c1-6-23(2,3)26-25(32,14-18-21(30)28-13-7-8-17(28)22(31)29(18)26)16-9-10-19-15(20(16)27-26)11-12-24(4,5)33-19/h6,9-12,17-18,27,32H,1,7-8,13-14H2,2-5H3/t17-,18-,25+,26-/m0/s1

InChI Key

ZPTMKNVJQZMLNE-SSQYTKQRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
2,2-dimethyl-1-benzopyran
Alpha-amino acid or derivatives
Benzopyran
1-benzopyran
Indole
Dihydroindole
Dioxopiperazine
2,5-dioxopiperazine
Alkyl aryl ether
N-alkylpiperazine
1,4-diazinane
Piperazine
Benzenoid
Pyrrolidine
Pyrrole
Tertiary carboxylic acid amide
Tertiary alcohol
Carboxamide group
Lactam
Azacycle
Oxacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic oxide
Amine
Organic oxygen compound
Organooxygen compound
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	0.11 g/L	ALOGPS
logP	2.74	ALOGPS
logP	2.5	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	0.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.11 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	126.04 m³·mol⁻¹	ChemAxon
Polarizability	48.77 Å³	ChemAxon
Number of Rings	6	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_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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	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

C00039874

Chemspider ID

17214559

KEGG Compound ID

Not Available

BioCyc ID

CPD-17361

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16127841

PDB ID

Not Available

ChEBI ID

145686

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 D (MMDBc0011076)

MOL for #<Metabolite:0x00007fecacc54130>

3D MOL for #<Metabolite:0x00007fecacc54130>

3D SDF for #<Metabolite:0x00007fecacc54130>

3D-SDF for #<Metabolite:0x00007fecacc54130>

PDB for #<Metabolite:0x00007fecacc54130>

3D PDB for #<Metabolite:0x00007fecacc54130>

SMILES for #<Metabolite:0x00007fecacc54130>

INCHI for #<Metabolite:0x00007fecacc54130>

Structure for #<Metabolite:0x00007fecacc54130>

3D Structure for #<Metabolite:0x00007fecacc54130>