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Showing metabocard for Cystamine (HMDB0250701)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:48:15 UTC
Update Date2021-09-26 23:02:19 UTC
HMDB IDHMDB0250701
Secondary Accession NumbersNone
Metabolite Identification
Common NameCystamine
Descriptioncystamine, also known as decarboxycystine, belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Based on a literature review a significant number of articles have been published on cystamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cystamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cystamine 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 HMDB0250701 (Cystamine)


  Mrv0541 09041213012D          

  8  7  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    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
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0250701 (Cystamine)

HMDB0250701
     RDKit          3D
Cystamine
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.8034    0.3556   -0.5486 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -0.4138    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    0.4795    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    1.0727   -0.2853 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049   -0.5219   -1.0633 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -0.7850   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    0.3647   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524    0.1344    0.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    1.0582    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    0.8434   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669   -1.3065   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122   -0.7236    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    1.2997    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -0.1807    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -1.7489   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -0.8870    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613    1.3151   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130    0.4422   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034   -0.1542   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -0.6440    1.0374 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  1  0
  6  7  1  0
  7  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
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0250701 (Cystamine)


  Mrv0541 09041213012D          

  8  7  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    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
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250701

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCSSCCN

> <INCHI_IDENTIFIER>
InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2

> <INCHI_KEY>
APQPRKLAWCIJEK-UHFFFAOYSA-N

> <FORMULA>
C4H12N2S2

> <MOLECULAR_WEIGHT>
152.281

> <EXACT_MASS>
152.044189774

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.846233107084153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-aminoethyl)disulfanyl]ethan-1-amine

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.7527633526666666

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.908929142457325

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
43.212

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cystamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250701 (Cystamine)

HMDB0250701
     RDKit          3D
Cystamine
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.8034    0.3556   -0.5486 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490   -0.4138    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    0.4795    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    1.0727   -0.2853 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049   -0.5219   -1.0633 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -0.7850   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    0.3647   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524    0.1344    0.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    1.0582    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    0.8434   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669   -1.3065   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122   -0.7236    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    1.2997    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -0.1807    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -1.7489   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -0.8870    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613    1.3151   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130    0.4422   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034   -0.1542   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -0.6440    1.0374 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  1  0
  6  7  1  0
  7  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
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0250701 (Cystamine)

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1                                                            
CONECT    6    2                                                            
CONECT    7    3    8                                                       
CONECT    8    4    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0250701 (Cystamine)

COMPND    HMDB0250701
HETATM    1  N1  UNL     1       3.803   0.356  -0.549  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.049  -0.414   0.441  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.995   0.480   1.011  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.842   1.073  -0.285  1.00  0.00           S  
HETATM    5  S2  UNL     1      -0.305  -0.522  -1.063  1.00  0.00           S  
HETATM    6  C3  UNL     1      -1.843  -0.785  -0.187  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.814   0.365  -0.366  1.00  0.00           C  
HETATM    8  N2  UNL     1      -4.052   0.134   0.349  1.00  0.00           N  
HETATM    9  H1  UNL     1       4.355   1.058   0.004  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.092   0.843  -1.139  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.567  -1.307  -0.025  1.00  0.00           H  
HETATM   12  H4  UNL     1       3.712  -0.724   1.260  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.380   1.300   1.613  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.366  -0.181   1.660  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.281  -1.749  -0.509  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.705  -0.887   0.928  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.361   1.315  -0.019  1.00  0.00           H  
HETATM   18  H10 UNL     1      -3.013   0.442  -1.452  1.00  0.00           H  
HETATM   19  H11 UNL     1      -4.803  -0.154  -0.337  1.00  0.00           H  
HETATM   20  H12 UNL     1      -3.984  -0.644   1.037  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
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8   19   20
END
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SMILES for HMDB0250701 (Cystamine)

NCCSSCCN
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INCHI for HMDB0250701 (Cystamine)

InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,2'-Dithiobis(ethylamine)ChEBI
2-Aminoethyl disulfideChEBI
Becaptan disulfureChEBI
beta,Beta'-diaminodiethyl disulfideChEBI
beta-Mercaptoethylamine disulfideChEBI
Bis(beta-aminoethyl)disulfideChEBI
Cysteinamine disulfideChEBI
CystinaminChEBI
DecarboxycystineChEBI
Mercamine disulfideChEBI
2-Aminoethyl disulphideGenerator
Becaptan disulphureGenerator
b,Beta'-diaminodiethyl disulfideGenerator
b,Beta'-diaminodiethyl disulphideGenerator
beta,Beta'-diaminodiethyl disulphideGenerator
Β,beta'-diaminodiethyl disulfideGenerator
Β,beta'-diaminodiethyl disulphideGenerator
b-Mercaptoethylamine disulfideGenerator
b-Mercaptoethylamine disulphideGenerator
beta-Mercaptoethylamine disulphideGenerator
Β-mercaptoethylamine disulfideGenerator
Β-mercaptoethylamine disulphideGenerator
Bis(b-aminoethyl)disulfideGenerator
Bis(b-aminoethyl)disulphideGenerator
Bis(beta-aminoethyl)disulphideGenerator
Bis(β-aminoethyl)disulfideGenerator
Bis(β-aminoethyl)disulphideGenerator
Cysteinamine disulphideGenerator
Mercamine disulphideGenerator
Cystamine diacetateMeSH
Dihydrochloride, cystamineMeSH
2,2'-DithiobisethanamineMeSH
Cystamine dihydrobromideMeSH
Cystamine sulfateMeSH
CystineamineMeSH
Diacetate, cystamineMeSH
Hydrochloride, cystamineMeSH
Sulfate, cystamineMeSH
2,2' DithiobisethanamineMeSH
Cystamine hydrochlorideMeSH
Cystamine sulfate (1:1)MeSH
Calcium salt, cystamineMeSH
Cystamine calcium saltMeSH
Cystamine dihydrochlorideMeSH
Cystamine hydrobromideMeSH
DiaminodiethyldisulfideMeSH
Dihydrobromide, cystamineMeSH
Disulfide, cysteinamineMeSH
Hydrobromide, cystamineMeSH
Chemical FormulaC4H12N2S2
Average Molecular Weight152.281
Monoisotopic Molecular Weight152.044189774
IUPAC Name2-[(2-aminoethyl)disulfanyl]ethan-1-amine
Traditional Namecystamine
CAS Registry NumberNot Available
SMILES
NCCSSCCN
InChI Identifier
InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2
InChI KeyAPQPRKLAWCIJEK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • 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-0.18ALOGPS
logP-0.75ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)9.91ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.21 m³·mol⁻¹ChemAxon
Polarizability16.85 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]+128.12230932474
DeepCCS[M-H]-126.030932474
DeepCCS[M-2H]-161.71130932474
DeepCCS[M+Na]+136.61330932474
AllCCS[M+H]+131.332859911
AllCCS[M+H-H2O]+127.632859911
AllCCS[M+NH4]+134.832859911
AllCCS[M+Na]+135.832859911
AllCCS[M-H]-139.032859911
AllCCS[M+Na-2H]-142.432859911
AllCCS[M+HCOO]-146.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CystamineNCCSSCCN2235.5Standard polar33892256
CystamineNCCSSCCN1302.9Standard non polar33892256
CystamineNCCSSCCN1406.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cystamine,1TMS,isomer #1C[Si](C)(C)NCCSSCCN1623.9Semi standard non polar33892256
Cystamine,1TMS,isomer #1C[Si](C)(C)NCCSSCCN1576.4Standard non polar33892256
Cystamine,1TMS,isomer #1C[Si](C)(C)NCCSSCCN2638.5Standard polar33892256
Cystamine,2TMS,isomer #1C[Si](C)(C)NCCSSCCN[Si](C)(C)C1809.6Semi standard non polar33892256
Cystamine,2TMS,isomer #1C[Si](C)(C)NCCSSCCN[Si](C)(C)C1785.6Standard non polar33892256
Cystamine,2TMS,isomer #1C[Si](C)(C)NCCSSCCN[Si](C)(C)C2317.0Standard polar33892256
Cystamine,2TMS,isomer #2C[Si](C)(C)N(CCSSCCN)[Si](C)(C)C1859.6Semi standard non polar33892256
Cystamine,2TMS,isomer #2C[Si](C)(C)N(CCSSCCN)[Si](C)(C)C1852.0Standard non polar33892256
Cystamine,2TMS,isomer #2C[Si](C)(C)N(CCSSCCN)[Si](C)(C)C2612.3Standard polar33892256
Cystamine,3TMS,isomer #1C[Si](C)(C)NCCSSCCN([Si](C)(C)C)[Si](C)(C)C1990.9Semi standard non polar33892256
Cystamine,3TMS,isomer #1C[Si](C)(C)NCCSSCCN([Si](C)(C)C)[Si](C)(C)C2037.8Standard non polar33892256
Cystamine,3TMS,isomer #1C[Si](C)(C)NCCSSCCN([Si](C)(C)C)[Si](C)(C)C2136.5Standard polar33892256
Cystamine,4TMS,isomer #1C[Si](C)(C)N(CCSSCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2186.7Semi standard non polar33892256
Cystamine,4TMS,isomer #1C[Si](C)(C)N(CCSSCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2264.9Standard non polar33892256
Cystamine,4TMS,isomer #1C[Si](C)(C)N(CCSSCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2034.1Standard polar33892256
Cystamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSSCCN1851.9Semi standard non polar33892256
Cystamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSSCCN1804.8Standard non polar33892256
Cystamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSSCCN2751.0Standard polar33892256
Cystamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSSCCN[Si](C)(C)C(C)(C)C2258.3Semi standard non polar33892256
Cystamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSSCCN[Si](C)(C)C(C)(C)C2202.7Standard non polar33892256
Cystamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSSCCN[Si](C)(C)C(C)(C)C2372.9Standard polar33892256
Cystamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCSSCCN)[Si](C)(C)C(C)(C)C2275.6Semi standard non polar33892256
Cystamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCSSCCN)[Si](C)(C)C(C)(C)C2224.3Standard non polar33892256
Cystamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCSSCCN)[Si](C)(C)C(C)(C)C2578.7Standard polar33892256
Cystamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2630.5Semi standard non polar33892256
Cystamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2608.8Standard non polar33892256
Cystamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCSSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2381.4Standard polar33892256
Cystamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCSSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2987.9Semi standard non polar33892256
Cystamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCSSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2948.2Standard non polar33892256
Cystamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCSSCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2417.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Cystamine GC-MS (4 TMS)splash10-00di-1900000000-53238a3ce31a94a32ffc2014-06-16HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cystamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9100000000-8ed01e1776e10624b59a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cystamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystamine 10V, Positive-QTOFsplash10-0a4i-4900000000-0f841782a0f30c8dda282021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystamine 20V, Positive-QTOFsplash10-004i-9100000000-a94dc81802a659cc86eb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystamine 40V, Positive-QTOFsplash10-0a4i-9000000000-35e2efea8bfdce60a7102021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystamine 10V, Negative-QTOFsplash10-0udi-0900000000-50b53ecbe37f08f951f72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystamine 20V, Negative-QTOFsplash10-03k9-9000000000-990842725e91e67df2112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cystamine 40V, Negative-QTOFsplash10-001i-9000000000-defa66e39cd526328e312021-10-12Wishart 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 ID2812
KEGG Compound IDNot Available
BioCyc IDCYSTAMINE
BiGG IDNot Available
Wikipedia LinkCystamine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID78757
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1455751
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 ]