MiMeDB: Showing metabocard for N(1)-(3,4-dihydroxybenzoyl)-N(8)-citryl-spermidine (MMDBc0056163)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:18:32 UTC

Update Date

2022-08-12 20:09:36 UTC

Metabolite ID

MMDBc0056163

Metabolite Identification

Common Name

N(1)-(3,4-dihydroxybenzoyl)-N(8)-citryl-spermidine

Description

3,4-dihydroxybenzoyl-citryl-spermidine belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Based on a literature review very few articles have been published on 3,4-dihydroxybenzoyl-citryl-spermidine.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222182D          

 32 32  0  0  0  0            999 V2000
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677    4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677    6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  2  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  4  0  0  0
 22 16  2  0  0  0  0
 23  9  1  4  0  0  0
 23 18  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  2  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
M  CHG  1  24  -1
M  END


  Mrv1652306172222182D          

 32 32  0  0  0  0            999 V2000
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677    4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677    6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  2  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  4  0  0  0
 22 16  2  0  0  0  0
 23  9  1  4  0  0  0
 23 18  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  2  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
M  CHG  1  24  -1
M  END
> <DATABASE_ID>
MMDBc0056163

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)CC(O)(CC(O)=NCCCCNCCCN=C(O)C1=CC(O)=C([O-])C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N3O9/c24-14-5-4-13(10-15(14)25)18(29)23-9-3-7-21-6-1-2-8-22-16(26)11-20(32,19(30)31)12-17(27)28/h4-5,10,21,24-25,32H,1-3,6-9,11-12H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31)/p-1

> <INCHI_KEY>
FXIUYHSBLDKCJD-UHFFFAOYSA-M

> <FORMULA>
C20H28N3O9

> <MOLECULAR_WEIGHT>
454.457

> <EXACT_MASS>
454.183103074

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.5838862608618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[3-({4-[(3,4-dicarboxy-1,3-dihydroxybutylidene)amino]butyl}amino)propyl]-C-hydroxycarbonimidoyl}-2-hydroxybenzen-1-olate

> <JCHEM_LOGP>
-2.8785961258187185

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.04905376848553

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.212812418320795

> <JCHEM_PKA_STRONGEST_BASIC>
10.691999184038329

> <JCHEM_POLAR_SURFACE_AREA>
215.32999999999996

> <JCHEM_REFRACTIVITY>
123.06219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{[3-({4-[(3,4-dicarboxy-1,3-dihydroxybutylidene)amino]butyl}amino)propyl]-C-hydroxycarbonimidoyl}-2-hydroxybenzenolate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669  12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.543  10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.003  10.010   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.667  12.320   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -9.336  11.550   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       2.667  12.320   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       9.336  14.630   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -10.669  13.860   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -9.336   8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  10.010   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -14.313   8.676   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -14.313  11.344   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -10.463  10.010   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    8                                                       
CONECT    3    7    9                                                       
CONECT    4    5   13                                                       
CONECT    5    4   14                                                       
CONECT    6    1   21                                                       
CONECT    7    3   21                                                       
CONECT    8    2   22                                                       
CONECT    9    3   23                                                       
CONECT   10   13   15                                                       
CONECT   11   16   20                                                       
CONECT   12   17   20                                                       
CONECT   13    4   10   18                                                  
CONECT   14    5   15   24                                                  
CONECT   15   10   14   25                                                  
CONECT   16   11   22   26                                                  
CONECT   17   12   27   28                                                  
CONECT   18   13   23   29                                                  
CONECT   19   20   30   31                                                  
CONECT   20   11   12   19   32                                             
CONECT   21    6    7                                                       
CONECT   22    8   16                                                       
CONECT   23    9   18                                                       
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

Synonyms

Not Available

Molecular Formula

C₂₀H₂₈N₃O₉

Average Mass

454.457

Monoisotopic Mass

454.183103074

IUPAC Name

4-{[3-({4-[(3,4-dicarboxy-1,3-dihydroxybutylidene)amino]butyl}amino)propyl]-C-hydroxycarbonimidoyl}-2-hydroxybenzen-1-olate

Traditional Name

4-{[3-({4-[(3,4-dicarboxy-1,3-dihydroxybutylidene)amino]butyl}amino)propyl]-C-hydroxycarbonimidoyl}-2-hydroxybenzenolate

CAS Registry Number

Not Available

SMILES

OC(=O)CC(O)(CC(O)=NCCCCNCCCN=C(O)C1=CC(O)=C([O-])C=C1)C(O)=O

InChI Identifier

InChI=1S/C20H29N3O9/c24-14-5-4-13(10-15(14)25)18(29)23-9-3-7-21-6-1-2-8-22-16(26)11-20(32,19(30)31)12-17(27)28/h4-5,10,21,24-25,32H,1-3,6-9,11-12H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31)/p-1

InChI Key

FXIUYHSBLDKCJD-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

Alternative Parents

Substituents

Benzamide
Benzoyl
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Tertiary alcohol
Quaternary ammonium salt
Carboxamide group
Carboxylic acid salt
Secondary carboxylic acid amide
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Alcohol
Amine
Organonitrogen compound
Organooxygen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-2.9	ChemAxon
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	10.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	215.33 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	123.06 m³·mol⁻¹	ChemAxon
Polarizability	46.58 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	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
Bacteria	Firmicutes	1	Human

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

44237131

PDB ID

Not Available

ChEBI ID

Not Available

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 N(1)-(3,4-dihydroxybenzoyl)-N(8)-citryl-spermidine (MMDBc0056163)

MOL for #<Metabolite:0x00007fed18008860>

3D MOL for #<Metabolite:0x00007fed18008860>

3D SDF for #<Metabolite:0x00007fed18008860>

3D-SDF for #<Metabolite:0x00007fed18008860>

PDB for #<Metabolite:0x00007fed18008860>

3D PDB for #<Metabolite:0x00007fed18008860>

SMILES for #<Metabolite:0x00007fed18008860>

INCHI for #<Metabolite:0x00007fed18008860>

Structure for #<Metabolite:0x00007fed18008860>

3D Structure for #<Metabolite:0x00007fed18008860>