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Showing metabocard for Phosphocysteamine (HMDB0256474)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:57:37 UTC
Update Date2021-09-26 23:12:08 UTC
HMDB IDHMDB0256474
Secondary Accession NumbersNone
Metabolite Identification
Common NamePhosphocysteamine
Descriptioncysteamine S-phosphate, also known as phosphocysteamine, belongs to the class of organic compounds known as organothiophosphorus compounds. These are organic derivatives of thiophosphonic acid, thiophosphoric acid, dithiophosphoric acid, or phosphorotrithioic acid, or derivatives thereof. Thiophosphonic acid, dithiophosphoric acid, thiophosphoric acid, and phosphorotrithioic acid are thiophosphorus compounds with the formula OP(O)(=S), OP(S)(=S)O, OP(O)(=S)O, and OP(=S)(S)S, respectively. Based on a literature review a significant number of articles have been published on cysteamine S-phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phosphocysteamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phosphocysteamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256474 (Phosphocysteamine)


  Mrv1652309112118572D          

  8  7  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
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3D MOL for HMDB0256474 (Phosphocysteamine)

HMDB0256474
     RDKit          3D
Phosphocysteamine
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.0541   -0.7968    0.8227 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    0.3584    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    1.0763   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    1.6208   -0.2224 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236    0.0895    0.1773 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2158    0.7150    0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -0.6009    1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -1.0558   -1.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -1.4521    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2842    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    0.0810    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    1.0277    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467    1.9824   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    0.4513   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552   -0.6304    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -1.5823   -0.9616 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  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0256474 (Phosphocysteamine)


  Mrv1652309112118572D          

  8  7  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256474

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCSP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)

> <INCHI_KEY>
RZPNFYXFSHGGBE-UHFFFAOYSA-N

> <FORMULA>
C2H8NO3PS

> <MOLECULAR_WEIGHT>
157.12

> <EXACT_MASS>
156.996251294

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.17176959126152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2-aminoethyl)sulfanyl]phosphonic acid

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-2.1878460497730505

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.835000096381857

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.05194522653969

> <JCHEM_PKA_STRONGEST_BASIC>
10.468771292203051

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
33.693299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-aminoethyl)sulfanylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0256474 (Phosphocysteamine)

HMDB0256474
     RDKit          3D
Phosphocysteamine
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.0541   -0.7968    0.8227 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    0.3584    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    1.0763   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    1.6208   -0.2224 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236    0.0895    0.1773 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2158    0.7150    0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -0.6009    1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -1.0558   -1.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -1.4521    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.2842    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    0.0810    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    1.0277    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467    1.9824   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    0.4513   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552   -0.6304    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -1.5823   -0.9616 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  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0256474 (Phosphocysteamine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         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  S   UNK     0       3.850  -1.334   0.000  0.00  0.00           S+0
HETATM    4  P   UNK     0       4.620  -2.667   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0       5.390  -4.001   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.954  -1.897   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.286  -3.437   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    1                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0256474 (Phosphocysteamine)

COMPND    HMDB0256474
HETATM    1  N1  UNL     1       1.054  -0.797   0.823  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.821   0.358   0.409  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.141   1.076  -0.736  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.477   1.621  -0.222  1.00  0.00           S  
HETATM    5  P1  UNL     1      -1.824   0.090   0.177  1.00  0.00           P  
HETATM    6  O1  UNL     1      -3.216   0.715   0.314  1.00  0.00           O  
HETATM    7  O2  UNL     1      -1.471  -0.601   1.682  1.00  0.00           O  
HETATM    8  O3  UNL     1      -1.922  -1.056  -1.047  1.00  0.00           O  
HETATM    9  H1  UNL     1       1.627  -1.452   1.401  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.604  -1.284   0.010  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.869   0.081   0.167  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.896   1.028   1.301  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.747   1.982  -0.978  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.155   0.451  -1.635  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.255  -0.630   2.284  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.748  -1.582  -0.962  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5
CONECT    5    6    6    7    8
CONECT    7   15
CONECT    8   16
END
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SMILES for HMDB0256474 (Phosphocysteamine)

NCCSP(O)(O)=O
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INCHI for HMDB0256474 (Phosphocysteamine)

InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Aminoethanethiol dihydrogen phosphateChEBI
PhosphocysteamineChEBI
S-(2-Aminoethyl) phosphorothioateChEBI
S-PhosphocysteamineChEBI
2-Aminoethanethiol dihydrogen phosphoric acidGenerator
S-(2-Aminoethyl) phosphorothioic acidGenerator
Cysteamine S-phosphoric acidGenerator
CistafosMeSH
CistaphosMeSH
CystafosMeSH
CystaphosMeSH
Salt beta-aminoethylthiophosphate, sodiumMeSH
Sodium salt beta-aminoethylthiophosphateMeSH
beta Aminoethylthiophosphate, sodium saltMeSH
beta-Aminoethylthiophosphate, sodium saltMeSH
Chemical FormulaC2H8NO3PS
Average Molecular Weight157.12
Monoisotopic Molecular Weight156.996251294
IUPAC Name[(2-aminoethyl)sulfanyl]phosphonic acid
Traditional Name(2-aminoethyl)sulfanylphosphonic acid
CAS Registry NumberNot Available
SMILES
NCCSP(O)(O)=O
InChI Identifier
InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)
InChI KeyRZPNFYXFSHGGBE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organothiophosphorus compounds. These are organic derivatives of thiophosphonic acid, thiophosphoric acid, dithiophosphoric acid, or phosphorotrithioic acid, or derivatives thereof. Thiophosphonic acid, dithiophosphoric acid, thiophosphoric acid, and phosphorotrithioic acid are thiophosphorus compounds with the formula OP(O)(=S), OP(S)(=S)O, OP(O)(=S)O, and OP(=S)(S)S, respectively.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassOrganothiophosphorus compounds
Sub ClassNot Available
Direct ParentOrganothiophosphorus compounds
Alternative Parents
Substituents
  • Sulfenyl compound
  • Organothiophosphorus compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.5ALOGPS
logP-2.2ChemAxon
logS-0.57ALOGPS
pKa (Strongest Acidic)2.05ChemAxon
pKa (Strongest Basic)10.47ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.69 m³·mol⁻¹ChemAxon
Polarizability13.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+130.54730932474
DeepCCS[M-H]-127.74730932474
DeepCCS[M-2H]-164.04130932474
DeepCCS[M+Na]+138.55530932474
AllCCS[M+H]+132.732859911
AllCCS[M+H-H2O]+128.932859911
AllCCS[M+NH4]+136.332859911
AllCCS[M+Na]+137.332859911
AllCCS[M-H]-133.632859911
AllCCS[M+Na-2H]-137.032859911
AllCCS[M+HCOO]-140.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PhosphocysteamineNCCSP(O)(O)=O2314.9Standard polar33892256
PhosphocysteamineNCCSP(O)(O)=O1472.3Standard non polar33892256
PhosphocysteamineNCCSP(O)(O)=O1657.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Phosphocysteamine,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)SCCN1574.2Semi standard non polar33892256
Phosphocysteamine,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)SCCN1488.2Standard non polar33892256
Phosphocysteamine,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)SCCN2484.4Standard polar33892256
Phosphocysteamine,1TMS,isomer #2C[Si](C)(C)NCCSP(=O)(O)O1692.5Semi standard non polar33892256
Phosphocysteamine,1TMS,isomer #2C[Si](C)(C)NCCSP(=O)(O)O1547.0Standard non polar33892256
Phosphocysteamine,1TMS,isomer #2C[Si](C)(C)NCCSP(=O)(O)O2644.1Standard polar33892256
Phosphocysteamine,2TMS,isomer #1C[Si](C)(C)OP(=O)(O[Si](C)(C)C)SCCN1639.0Semi standard non polar33892256
Phosphocysteamine,2TMS,isomer #1C[Si](C)(C)OP(=O)(O[Si](C)(C)C)SCCN1610.0Standard non polar33892256
Phosphocysteamine,2TMS,isomer #1C[Si](C)(C)OP(=O)(O[Si](C)(C)C)SCCN2112.9Standard polar33892256
Phosphocysteamine,2TMS,isomer #2C[Si](C)(C)NCCSP(=O)(O)O[Si](C)(C)C1712.1Semi standard non polar33892256
Phosphocysteamine,2TMS,isomer #2C[Si](C)(C)NCCSP(=O)(O)O[Si](C)(C)C1675.2Standard non polar33892256
Phosphocysteamine,2TMS,isomer #2C[Si](C)(C)NCCSP(=O)(O)O[Si](C)(C)C2109.3Standard polar33892256
Phosphocysteamine,2TMS,isomer #3C[Si](C)(C)N(CCSP(=O)(O)O)[Si](C)(C)C1828.1Semi standard non polar33892256
Phosphocysteamine,2TMS,isomer #3C[Si](C)(C)N(CCSP(=O)(O)O)[Si](C)(C)C1809.1Standard non polar33892256
Phosphocysteamine,2TMS,isomer #3C[Si](C)(C)N(CCSP(=O)(O)O)[Si](C)(C)C2543.9Standard polar33892256
Phosphocysteamine,3TMS,isomer #1C[Si](C)(C)NCCSP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1762.7Semi standard non polar33892256
Phosphocysteamine,3TMS,isomer #1C[Si](C)(C)NCCSP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1772.3Standard non polar33892256
Phosphocysteamine,3TMS,isomer #1C[Si](C)(C)NCCSP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1811.6Standard polar33892256
Phosphocysteamine,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)SCCN([Si](C)(C)C)[Si](C)(C)C1878.4Semi standard non polar33892256
Phosphocysteamine,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)SCCN([Si](C)(C)C)[Si](C)(C)C1892.9Standard non polar33892256
Phosphocysteamine,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)SCCN([Si](C)(C)C)[Si](C)(C)C2064.6Standard polar33892256
Phosphocysteamine,4TMS,isomer #1C[Si](C)(C)OP(=O)(O[Si](C)(C)C)SCCN([Si](C)(C)C)[Si](C)(C)C1912.2Semi standard non polar33892256
Phosphocysteamine,4TMS,isomer #1C[Si](C)(C)OP(=O)(O[Si](C)(C)C)SCCN([Si](C)(C)C)[Si](C)(C)C1936.9Standard non polar33892256
Phosphocysteamine,4TMS,isomer #1C[Si](C)(C)OP(=O)(O[Si](C)(C)C)SCCN([Si](C)(C)C)[Si](C)(C)C1831.4Standard polar33892256
Phosphocysteamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)SCCN1810.6Semi standard non polar33892256
Phosphocysteamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)SCCN1715.4Standard non polar33892256
Phosphocysteamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)SCCN2575.0Standard polar33892256
Phosphocysteamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCSP(=O)(O)O1929.9Semi standard non polar33892256
Phosphocysteamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCSP(=O)(O)O1783.2Standard non polar33892256
Phosphocysteamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCSP(=O)(O)O2767.8Standard polar33892256
Phosphocysteamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)SCCN2127.2Semi standard non polar33892256
Phosphocysteamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)SCCN2035.3Standard non polar33892256
Phosphocysteamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)SCCN2265.0Standard polar33892256
Phosphocysteamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCSP(=O)(O)O[Si](C)(C)C(C)(C)C2192.0Semi standard non polar33892256
Phosphocysteamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCSP(=O)(O)O[Si](C)(C)C(C)(C)C2134.9Standard non polar33892256
Phosphocysteamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCSP(=O)(O)O[Si](C)(C)C(C)(C)C2341.8Standard polar33892256
Phosphocysteamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCSP(=O)(O)O)[Si](C)(C)C(C)(C)C2275.8Semi standard non polar33892256
Phosphocysteamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCSP(=O)(O)O)[Si](C)(C)C(C)(C)C2225.2Standard non polar33892256
Phosphocysteamine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCSP(=O)(O)O)[Si](C)(C)C(C)(C)C2642.0Standard polar33892256
Phosphocysteamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2418.5Semi standard non polar33892256
Phosphocysteamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2359.9Standard non polar33892256
Phosphocysteamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2188.1Standard polar33892256
Phosphocysteamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2555.4Semi standard non polar33892256
Phosphocysteamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2490.6Standard non polar33892256
Phosphocysteamine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2363.8Standard polar33892256
Phosphocysteamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2781.9Semi standard non polar33892256
Phosphocysteamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2649.0Standard non polar33892256
Phosphocysteamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)SCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2259.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phosphocysteamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9200000000-7fe573b68421f702743d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phosphocysteamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2813
KEGG Compound IDNot Available
BioCyc IDCPD-3721
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID74951
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]