Showing metabocard for Ciliatine (MMDBc0000652)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:51:59 UTC
Update Date2024-04-30 19:33:25 UTC
Metabolite IDMMDBc0000652
Metabolite Identification
Common NameCiliatine
DescriptionCiliatine is an organophosphorus compound isolated from human and animal tissues.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecab5a7dd8>


  Mrv1652309121709242D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecab5a7dd8>

HMDB0011747
     RDKit          3D
Ciliatine
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.5486    0.3968    0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -0.2286   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    0.7825    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -0.1028   -0.1932 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8439    0.0603   -1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -1.7525    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    0.4793    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    0.0255    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    1.4266    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -0.5866   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092   -1.1072    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    1.3057    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    1.5307   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -2.3040   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    0.0745    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
M  END
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3D SDF for #<Metabolite:0x00007fecab5a7dd8>


  Mrv1652309121709242D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000652

> <DATABASE_NAME>
MIME

> <SMILES>
NCCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)

> <INCHI_KEY>
QQVDJLLNRSOCEL-UHFFFAOYSA-N

> <FORMULA>
C2H8NO3P

> <MOLECULAR_WEIGHT>
125.0636

> <EXACT_MASS>
125.024179639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.24056079980689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethyl)phosphonic acid

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-3.171460567993441

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.074020584720293

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.529000017826442

> <JCHEM_PKA_STRONGEST_BASIC>
10.428706348273401

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
25.2516

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ciliatine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fecab5a7dd8>

HMDB0011747
     RDKit          3D
Ciliatine
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.5486    0.3968    0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -0.2286   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    0.7825    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -0.1028   -0.1932 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8439    0.0603   -1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -1.7525    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    0.4793    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    0.0255    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    1.4266    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -0.5866   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092   -1.1072    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    1.3057    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    1.5307   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -2.3040   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    0.0745    0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  4  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
  7 15  1  0
M  END
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PDB for #<Metabolite:0x00007fecab5a7dd8>

HEADER    PROTEIN                                 12-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-17         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  P   UNK     0       3.850  -1.334   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0       5.390  -1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.850   0.206   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.850  -2.874   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    1                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007fecab5a7dd8>

COMPND    HMDB0011747
HETATM    1  N1  UNL     1      -2.549   0.397   0.049  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.275  -0.229  -0.122  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.140   0.782   0.039  1.00  0.00           C  
HETATM    4  P1  UNL     1       1.406  -0.103  -0.193  1.00  0.00           P  
HETATM    5  O1  UNL     1       1.844   0.060  -1.640  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.184  -1.753   0.069  1.00  0.00           O  
HETATM    7  O3  UNL     1       2.644   0.479   0.793  1.00  0.00           O  
HETATM    8  H1  UNL     1      -3.135   0.026   0.801  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.447   1.427   0.018  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.205  -0.587  -1.171  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.109  -1.107   0.535  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.195   1.306   1.017  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.291   1.531  -0.768  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.774  -2.304  -0.499  1.00  0.00           H  
HETATM   15  H8  UNL     1       3.494   0.074   0.441  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5    5    6    7
CONECT    6   14
CONECT    7   15
END
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SMILES for #<Metabolite:0x00007fecab5a7dd8>

NCCP(O)(O)=O
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INCHI for #<Metabolite:0x00007fecab5a7dd8>

InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
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Synonyms
ValueSource
(2-Aminoethane)phosphonic acidChEBI
(2-Aminoethyl)phosphonateChEBI
2-AminoethylphosphonateChEBI
Aminoethylphosphonic acidChEBI
beta-Aminoethylphosphonic acidChEBI
PhosphonoethylamineChEBI
(2-Aminoethane)phosphonateGenerator
(2-Aminoethyl)phosphonic acidGenerator
2-Aminoethylphosphonic acidGenerator
AminoethylphosphonateGenerator
b-AminoethylphosphonateGenerator
b-Aminoethylphosphonic acidGenerator
beta-AminoethylphosphonateGenerator
Β-aminoethylphosphonateGenerator
Β-aminoethylphosphonic acidGenerator
2 Aminoethylphosphonic acidMeSH, HMDB
Acid, 2-aminoethylphosphonicMeSH, HMDB
Acid, aminoethylphosphonicMeSH, HMDB
CiliatineChEBI
Molecular FormulaC2H8NO3P
Average Mass125.0636
Monoisotopic Mass125.024179639
IUPAC Name(2-aminoethyl)phosphonic acid
Traditional Nameciliatine
CAS Registry NumberNot Available
SMILES
NCCP(O)(O)=O
InChI Identifier
InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
InChI KeyQQVDJLLNRSOCEL-UHFFFAOYSA-N