Showing metabocard for 3-(N-morpholino)propanal (MMDBc0031971)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:57:03 UTC
Update Date2022-08-31 18:26:58 UTC
Metabolite IDMMDBc0031971
Metabolite Identification
Common Name3-(N-morpholino)propanal
DescriptionIn E. coli, 3-(N-morpholino)propanal is a substrate of FMNH2-dependent alkanesulfonate monooxygenase which catalyses the reaction 3-(N-morpholino)propanesulfonate + FMNH2 + oxygen ‚Üí 3-(N-morpholino)propanal + sulfite + FMN + H2O + 2 H+ (BioCyc compound: CPD0-1958).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f1240ea6538>


  Mrv1572008171511182D          

 10 10  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f1240ea6538>

Download
3D SDF for #<Metabolite:0x00007f1240ea6538>

  Mrv1572008171511182D          

 10 10  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031971

> <DATABASE_NAME>
MIME

> <SMILES>
O=CCCN1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO2/c9-5-1-2-8-3-6-10-7-4-8/h5H,1-4,6-7H2

> <INCHI_KEY>
BNWZAKSMZYYVBQ-UHFFFAOYSA-N

> <FORMULA>
C7H13NO2

> <MOLECULAR_WEIGHT>
143.186

> <EXACT_MASS>
143.094628663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.525097634769475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(morpholin-4-yl)propanal

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.4719511936666665

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33692839940101

> <JCHEM_PKA_STRONGEST_BASIC>
6.776158586587026

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
38.921200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(morpholin-4-yl)propanal

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for #<Metabolite:0x00007f1240ea6538>
Download
PDB for #<Metabolite:0x00007f1240ea6538>
HEADER    PROTEIN                                 17-AUG-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-AUG-15         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    8                                                       
CONECT    3    6    8                                                       
CONECT    4    7    8                                                       
CONECT    5    1    9                                                       
CONECT    6    3   10                                                       
CONECT    7    4   10                                                       
CONECT    8    2    3    4                                                  
CONECT    9    5                                                            
CONECT   10    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

Download
3D PDB for #<Metabolite:0x00007f1240ea6538>
Download
SMILES for #<Metabolite:0x00007f1240ea6538>
O=CCCN1CCOCC1
Download
INCHI for #<Metabolite:0x00007f1240ea6538>
InChI=1S/C7H13NO2/c9-5-1-2-8-3-6-10-7-4-8/h5H,1-4,6-7H2
Download
Synonyms
ValueSource
3-MorpholinopropanalMetaCyc
Molecular FormulaC7H13NO2
Average Mass143.186
Monoisotopic Mass143.094628663
IUPAC Name3-(morpholin-4-yl)propanal
Traditional Name3-(morpholin-4-yl)propanal
CAS Registry NumberNot Available
SMILES
O=CCCN1CCOCC1
InChI Identifier
InChI=1S/C7H13NO2/c9-5-1-2-8-3-6-10-7-4-8/h5H,1-4,6-7H2
InChI KeyBNWZAKSMZYYVBQ-UHFFFAOYSA-N