MiMeDB: Showing metabocard for Notoamide E (MMDBc0006200)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:31:07 UTC

Update Date

2022-08-31 06:25:02 UTC

Metabolite ID

MMDBc0006200

Metabolite Identification

Common Name

Notoamide E

Description

Notoamide E belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Notoamide E is a moderately basic compound (based on its pKa). Isolated from a mussel-derived Aspergillus species.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101312D          

 34 38  0  0  1  0            999 V2000
    4.9236    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    3.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    8.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    9.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852    5.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    6.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    7.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    7.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523    7.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    4.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    4.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904    6.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    5.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    5.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1844    5.9950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6384    7.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    4.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    6.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    4.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    4.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    5.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    5.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    5.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    7.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    3.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    8.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    4.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    6.8154    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  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  1  0  0  0
 19  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  2  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 19  1  0  0  0  0
 24 18  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25  6  1  0  0  0  0
 25 22  1  0  0  0  0
 26  4  1  0  0  0  0
 26  5  1  0  0  0  0
 26 12  1  0  0  0  0
 27 18  1  0  0  0  0
 27 23  2  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 13  1  0  0  0  0
 29 19  1  0  0  0  0
 29 24  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  2  0  0  0  0
 32 20  1  0  0  0  0
 32 26  1  0  0  0  0
 18 33  1  6  0  0  0
 19 34  1  6  0  0  0
M  END


  Mrv1652305152101312D          

 34 38  0  0  1  0            999 V2000
    4.9236    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    3.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    8.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    9.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852    5.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    6.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    7.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    7.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523    7.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    4.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    4.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904    6.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    5.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    5.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1844    5.9950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6384    7.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    4.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    6.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    4.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    4.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    5.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    5.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    5.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    7.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    3.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    8.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    4.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    6.8154    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  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  1  0  0  0
 19  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  2  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 19  1  0  0  0  0
 24 18  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25  6  1  0  0  0  0
 25 22  1  0  0  0  0
 26  4  1  0  0  0  0
 26  5  1  0  0  0  0
 26 12  1  0  0  0  0
 27 18  1  0  0  0  0
 27 23  2  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 13  1  0  0  0  0
 29 19  1  0  0  0  0
 29 24  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  2  0  0  0  0
 32 20  1  0  0  0  0
 32 26  1  0  0  0  0
 18 33  1  6  0  0  0
 19 34  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006200

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=C(NC3=C1C=CC1=C3C=CC(C)(C)O1)C(C)(C)C=C)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C26H31N3O3/c1-6-25(2,3)22-17(14-18-24(31)29-13-7-8-19(29)23(30)27-18)15-9-10-20-16(21(15)28-22)11-12-26(4,5)32-20/h6,9-12,18-19,28H,1,7-8,13-14H2,2-5H3,(H,27,30)/t18-,19-/m0/s1

> <INCHI_KEY>
FQFSPHHVEQZCED-OALUTQOASA-N

> <FORMULA>
C26H31N3O3

> <MOLECULAR_WEIGHT>
433.552

> <EXACT_MASS>
433.23654187

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.82696147172466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,8aS)-3-{[7,7-dimethyl-2-(2-methylbut-3-en-2-yl)-1H,7H-chromeno[5,6-b]pyrrol-3-yl]methyl}-1-hydroxy-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
4.280581545666667

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.3232777142981

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.589112600425578

> <JCHEM_PKA_STRONGEST_BASIC>
1.1426352949605272

> <JCHEM_POLAR_SURFACE_AREA>
77.92

> <JCHEM_REFRACTIVITY>
126.09299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,8aS)-3-{[7,7-dimethyl-2-(2-methylbut-3-en-2-yl)-1H-chromeno[5,6-b]pyrrol-3-yl]methyl}-1-hydroxy-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       9.191   5.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.912   7.838   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.900   7.198   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.080  16.712   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.197  17.324   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.726   6.012   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.026  10.421   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.120  11.666   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.809  12.327   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.285  13.791   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.328  13.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.804  14.752   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.120   9.175   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.345   8.881   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.840  11.182   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.822  12.967   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.679   9.651   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.012   9.651   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.344  11.191   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.792  14.111   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.346  11.502   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.086   9.024   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.678  11.961   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.678   8.881   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.406   7.518   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.774  15.896   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.012  11.191   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       8.116  10.169   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.344   9.651   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       1.678  13.501   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.678   7.341   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.268  15.576   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0       3.012   8.111   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.183  12.722   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   26                                                            
CONECT    6    1   25                                                       
CONECT    7    8   13                                                       
CONECT    8    7   19                                                       
CONECT    9   10   15                                                       
CONECT   10    9   20                                                       
CONECT   11   12   16                                                       
CONECT   12   11   26                                                       
CONECT   13    7   29                                                       
CONECT   14   17   18                                                       
CONECT   15    9   17   21                                                  
CONECT   16   11   20   21                                                  
CONECT   17   14   15   22                                                  
CONECT   18   14   24   27   33                                             
CONECT   19    8   23   29   34                                             
CONECT   20   10   16   32                                                  
CONECT   21   15   16   28                                                  
CONECT   22   17   25   28                                                  
CONECT   23   19   27   30                                                  
CONECT   24   18   29   31                                                  
CONECT   25    2    3    6   22                                             
CONECT   26    4    5   12   32                                             
CONECT   27   18   23                                                       
CONECT   28   21   22                                                       
CONECT   29   13   19   24                                                  
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   20   26                                                       
CONECT   33   18                                                            
CONECT   34   19                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₃₁N₃O₃

Average Mass

433.552

Monoisotopic Mass

433.23654187

IUPAC Name

(3S,8aS)-3-{[7,7-dimethyl-2-(2-methylbut-3-en-2-yl)-1H,7H-chromeno[5,6-b]pyrrol-3-yl]methyl}-1-hydroxy-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one

Traditional Name

(3S,8aS)-3-{[7,7-dimethyl-2-(2-methylbut-3-en-2-yl)-1H-chromeno[5,6-b]pyrrol-3-yl]methyl}-1-hydroxy-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=CC1=C3C=CC(C)(C)O1)C(C)(C)C=C)N=C2O

InChI Identifier

InChI=1S/C26H31N3O3/c1-6-25(2,3)22-17(14-18-24(31)29-13-7-8-19(29)23(30)27-18)15-9-10-20-16(21(15)28-22)11-12-26(4,5)32-20/h6,9-12,18-19,28H,1,7-8,13-14H2,2-5H3,(H,27,30)/t18-,19-/m0/s1

InChI Key

FQFSPHHVEQZCED-OALUTQOASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Dioxopiperazine
2,5-dioxopiperazine
Alkyl aryl ether
N-alkylpiperazine
1,4-diazinane
Piperazine
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Oxacycle
Ether
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	0.0029 g/L	ALOGPS
logP	3.96	ALOGPS
logP	4.28	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	1.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.09 m³·mol⁻¹	ChemAxon
Polarizability	48.83 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_1_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	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)		2022-08-20	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

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

C00052019

Chemspider ID

17284404

KEGG Compound ID

Not Available

BioCyc ID

CPD-17360

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16127569

PDB ID

Not Available

ChEBI ID

145684

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 E (MMDBc0006200)

MOL for #<Metabolite:0x00007fecf40235f8>

3D MOL for #<Metabolite:0x00007fecf40235f8>

3D SDF for #<Metabolite:0x00007fecf40235f8>

3D-SDF for #<Metabolite:0x00007fecf40235f8>

PDB for #<Metabolite:0x00007fecf40235f8>

3D PDB for #<Metabolite:0x00007fecf40235f8>

SMILES for #<Metabolite:0x00007fecf40235f8>

INCHI for #<Metabolite:0x00007fecf40235f8>

Structure for #<Metabolite:0x00007fecf40235f8>

3D Structure for #<Metabolite:0x00007fecf40235f8>