Showing metabocard for β-nitropropionic acid (MMDBc0008414)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 01:16:20 UTC
Update Date2025-01-16 03:06:37 UTC
Metabolite IDMMDBc0008414
Metabolite Identification
Common Nameβ-nitropropionic acid
DescriptionBovinocidin is isolated from Aspergillus sp. and moulds contaminating foo
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645ca179c68>

Structure #1
  Mrv0541 02241207072D          

  8  7  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005645ca179c68>

HMDB0034259
     RDKit          3D
Bovinocidin
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4688   -1.0250   -0.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -0.3976   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    0.2818    0.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.4490   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    0.3261    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    0.1914   -0.0931 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7225    1.1390   -0.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -1.0708   -0.1723 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4670    1.2415    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.0636   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -1.5110   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -0.0743    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    1.4114    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
M  CHG  2   6   1   8  -1
M  END
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3D SDF for #<Metabolite:0x00005645ca179c68>

Structure #1
  Mrv0541 02241207072D          

  8  7  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008414

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)CCN(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)

> <INCHI_KEY>
WBLZUCOIBUDNBV-UHFFFAOYSA-N

> <FORMULA>
C3H5NO4

> <MOLECULAR_WEIGHT>
119.0761

> <EXACT_MASS>
119.021857653

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.417210188869682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-nitropropanoic acid

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.2654693123333335

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.912571711930665

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.300674323998965

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
23.3716

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-nitropropionic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00005645ca179c68>

HMDB0034259
     RDKit          3D
Bovinocidin
 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4688   -1.0250   -0.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -0.3976   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    0.2818    0.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.4490   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    0.3261    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    0.1914   -0.0931 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7225    1.1390   -0.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -1.0708   -0.1723 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4670    1.2415    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.0636   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -1.5110   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -0.0743    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144    1.4114    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  4 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
M  CHG  2   6   1   8  -1
M  END
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PDB for #<Metabolite:0x00005645ca179c68>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.206   0.770   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       5.541   0.770   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.207  -1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2    7    8                                                  
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x00005645ca179c68>

COMPND    HMDB0034259
HETATM    1  O1  UNL     1       2.469  -1.025  -0.823  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.655  -0.398  -0.103  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.157   0.282   0.992  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.241  -0.449  -0.501  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.671   0.326   0.410  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.015   0.191  -0.093  1.00  0.00           N1+
HETATM    7  O3  UNL     1      -2.723   1.139  -0.453  1.00  0.00           O  
HETATM    8  O4  UNL     1      -2.530  -1.071  -0.172  1.00  0.00           O1-
HETATM    9  H1  UNL     1       2.467   1.241   0.891  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.160  -0.064  -1.538  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.126  -1.511  -0.484  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.671  -0.074   1.443  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.414   1.411   0.431  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    9
CONECT    4    5   10   11
CONECT    5    6   12   13
CONECT    6    7    7    8
END
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SMILES for #<Metabolite:0x00005645ca179c68>

OC(=O)CCN(=O)=O
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INCHI for #<Metabolite:0x00005645ca179c68>

InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
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Synonyms
ValueSource
3-Nitropropionic acidChEBI
beta-Nitropropanoic acidChEBI
beta-Nitropropionic acidChEBI
3-NitropropanoateKegg
3-NitropropionateGenerator
b-NitropropanoateGenerator
b-Nitropropanoic acidGenerator
beta-NitropropanoateGenerator
Β-nitropropanoateGenerator
Β-nitropropanoic acidGenerator
b-NitropropionateGenerator
b-Nitropropionic acidGenerator
beta-NitropropionateGenerator
Β-nitropropionateGenerator
Β-nitropropionic acidGenerator
3-Nitropropanoic acidGenerator
3-nitro-1-PropionateHMDB
3-nitro-Propanoic acidHMDB
3-nitro-Propionic acidHMDB
3-Nitropropionic acid, 8ciHMDB
3-NP acidHMDB, MeSH
3-NPAHMDB
504-88-1 (FREE acid)HMDB
beta -Nitropropionic acidHMDB
BNPHMDB
Hiptagenic acidHMDB
Nitropropionic acid, betaHMDB
NSC 64266HMDB
Propanoic acid, 3-nitro- (9ci)HMDB
Propionate 3-nitronateMeSH, HMDB
BovinocidinChEBI
Molecular FormulaC3H5NO4
Average Mass119.0761
Monoisotopic Mass119.021857653
IUPAC Name3-nitropropanoic acid
Traditional Nameβ-nitropropionic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCN(=O)=O
InChI Identifier
InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
InChI KeyWBLZUCOIBUDNBV-UHFFFAOYSA-N