Showing metabocard for Cysteamine (MMDBc0032009)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:58:29 UTC
Update Date2022-08-31 18:27:29 UTC
Metabolite IDMMDBc0032009
Metabolite Identification
Common NameCysteamine
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fe2d445a4c0>

847
  Mrv1652305271900072D          

  4  3  0  0  0  0            999 V2000
    4.2369    0.4620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fe2d445a4c0>

HMDB0002991
     RDKit          3D
Cysteamine
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.2556    0.6396    0.3763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -0.2606   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885   -0.5714    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    0.9710    0.4177 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058    0.4311    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.5228    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107   -1.2142   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    0.2656   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -1.3151   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -0.9495    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442    1.4807   -0.7375 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
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
M  END
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3D SDF for #<Metabolite:0x00007fe2d445a4c0>

847
  Mrv1652305271900072D          

  4  3  0  0  0  0            999 V2000
    4.2369    0.4620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032009

> <DATABASE_NAME>
MIME

> <SMILES>
NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2

> <INCHI_KEY>
UFULAYFCSOUIOV-UHFFFAOYSA-N

> <FORMULA>
C2H7NS

> <MOLECULAR_WEIGHT>
77.149

> <EXACT_MASS>
77.029919919

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
8.651056413998477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethane-1-thiol

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.41661316428888157

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.422940354198866

> <JCHEM_PKA_STRONGEST_BASIC>
10.398577468244163

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
22.393700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fe2d445a4c0>

HMDB0002991
     RDKit          3D
Cysteamine
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.2556    0.6396    0.3763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -0.2606   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885   -0.5714    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    0.9710    0.4177 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058    0.4311    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.5228    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107   -1.2142   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    0.2656   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -1.3151   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -0.9495    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442    1.4807   -0.7375 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
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
M  END
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PDB for #<Metabolite:0x00007fe2d445a4c0>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 847                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  S   UNK     0       7.909   0.862   0.000  0.00  0.00           S+0
HETATM    2  N   UNK     0       3.907   0.092   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.241   0.862   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.575   0.092   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    3                                                            
CONECT    3    2    4                                                       
CONECT    4    1    3                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for #<Metabolite:0x00007fe2d445a4c0>

COMPND    HMDB0002991
HETATM    1  N1  UNL     1      -1.256   0.640   0.376  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.544  -0.261  -0.517  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.788  -0.571   0.181  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.675   0.971   0.418  1.00  0.00           S  
HETATM    5  H1  UNL     1      -1.006   0.431   1.369  1.00  0.00           H  
HETATM    6  H2  UNL     1      -2.278   0.523   0.294  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.111  -1.214  -0.684  1.00  0.00           H  
HETATM    8  H4  UNL     1      -0.379   0.266  -1.479  1.00  0.00           H  
HETATM    9  H5  UNL     1       1.368  -1.315  -0.407  1.00  0.00           H  
HETATM   10  H6  UNL     1       0.498  -0.950   1.187  1.00  0.00           H  
HETATM   11  H7  UNL     1       2.244   1.481  -0.738  1.00  0.00           H  
CONECT    1    2    5    6
CONECT    2    3    7    8
CONECT    3    4    9   10
CONECT    4   11
END
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SMILES for #<Metabolite:0x00007fe2d445a4c0>

NCCS
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INCHI for #<Metabolite:0x00007fe2d445a4c0>

InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2
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Synonyms
ValueSource
2-Amino-1-ethanethiolChEBI
2-AMINO-ethanethiolChEBI
2-AminoethanethiolChEBI
beta-AminoethanethiolChEBI
beta-AminoethylthiolChEBI
beta-MEAChEBI
beta-MercaptoethylamineChEBI
MEAChEBI
MercaptaminaChEBI
MercaptamineChEBI
MercaptaminumChEBI
ThioethanolamineChEBI
b-AminoethanethiolGenerator
Β-aminoethanethiolGenerator
b-AminoethylthiolGenerator
Β-aminoethylthiolGenerator
b-MEAGenerator
Β-meaGenerator
b-MercaptoethylamineGenerator
Β-mercaptoethylamineGenerator
(2-Mercaptoethyl)amineHMDB
2-Aminoethyl mercaptanHMDB
2-MercaptoethanamineHMDB
Aminoethyl mercaptanHMDB
BecaptanHMDB
CASHHMDB
CisteaminaHMDB
CysteamideHMDB
CysteaminHMDB
CysteaminiumHMDB
CysteinamineHMDB
DecarboxycysteineHMDB
EthanethiolamineHMDB
LambratenHMDB
LambrateneHMDB
MecramineHMDB
MercaminHMDB
MercamineHMDB
MercaptaminHMDB
MerkaminHMDB
RiaconHMDB
35S-Labeled cysteamineHMDB
CystagonHMDB
Cysteamine hydrobromideHMDB
Hydrochloride, cysteamineHMDB
Tosylate, cysteamineHMDB
Cysteamine dihydrochlorideHMDB
Cysteamine hydrochlorideHMDB
Cysteamine maleate (1:1)HMDB
Cysteamine tosylateHMDB
MercaptoethylamineHMDB
2 AminoethanethiolHMDB
Cysteamine bitartrateHMDB
Cysteamine tartrateHMDB
Cysteamine tartrate (1:1)HMDB
Hydrobromide, cysteamineHMDB
Tartrate, cysteamineHMDB
beta MercaptoethylamineHMDB
Bitartrate, cysteamineHMDB
Cysteamine, 35S labeledHMDB
Cysteamine, 35S-labeledHMDB
Dihydrochloride, cysteamineHMDB
Molecular FormulaC2H7NS
Average Mass77.149
Monoisotopic Mass77.029919919
IUPAC Name2-aminoethane-1-thiol
Traditional Namecysteamine
CAS Registry NumberNot Available
SMILES
NCCS
InChI Identifier
InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2
InChI KeyUFULAYFCSOUIOV-UHFFFAOYSA-N