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Showing metabocard for DL-Cysteine (HMDB0251515)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:52:39 UTC
Update Date2021-09-26 23:03:32 UTC
HMDB IDHMDB0251515
Secondary Accession NumbersNone
Metabolite Identification
Common NameDL-Cysteine
Descriptioncysteine, also known as C, belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. cysteine is a very strong basic compound (based on its pKa). A sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dl-cysteine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically DL-Cysteine 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 HMDB0251515 (DL-Cysteine)

Structure #1
  Mrv0541 02241206042D          

  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  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
M  END
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3D MOL for HMDB0251515 (DL-Cysteine)

HMDB0251515
     RDKit          3D
DL-Cysteine
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.5616   -0.7710    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    0.0170   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -0.8019   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.4946    1.0970 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    1.1850    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.3715    1.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507    2.0927    0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.1526    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529   -0.9810   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    0.4147   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337   -0.1683   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046   -1.6590   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -2.1341    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    3.0816    0.3418 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
M  END
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3D SDF for HMDB0251515 (DL-Cysteine)

Structure #1
  Mrv0541 02241206042D          

  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  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
M  END
> <DATABASE_ID>
HMDB0251515

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)

> <INCHI_KEY>
XUJNEKJLAYXESH-UHFFFAOYSA-N

> <FORMULA>
C3H7NO2S

> <MOLECULAR_WEIGHT>
121.158

> <EXACT_MASS>
121.019749163

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.481926237566265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.7921332976482773

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.171891903949282

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.345995198078135

> <JCHEM_PKA_STRONGEST_BASIC>
9.053809511128133

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
28.2236

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251515 (DL-Cysteine)

HMDB0251515
     RDKit          3D
DL-Cysteine
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.5616   -0.7710    0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    0.0170   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -0.8019   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.4946    1.0970 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    1.1850    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.3715    1.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507    2.0927    0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.1526    0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529   -0.9810   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    0.4147   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337   -0.1683   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046   -1.6590   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -2.1341    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    3.0816    0.3418 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
M  END
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PDB for HMDB0251515 (DL-Cysteine)

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       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  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.540  -2.667   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       4.620  -2.667   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    5    6                                                  
CONECT    4    2                                                            
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 HMDB0251515 (DL-Cysteine)

COMPND    HMDB0251515
HETATM    1  N1  UNL     1       1.562  -0.771   0.009  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.439   0.017  -0.440  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.832  -0.802  -0.521  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.275  -1.495   1.097  1.00  0.00           S  
HETATM    5  C3  UNL     1       0.264   1.185   0.440  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.040   1.371   1.414  1.00  0.00           O  
HETATM    7  O2  UNL     1      -0.751   2.093   0.212  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.179  -0.153   0.601  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.153  -0.981  -0.846  1.00  0.00           H  
HETATM   10  H3  UNL     1       0.612   0.415  -1.471  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.634  -0.168  -0.932  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.705  -1.659  -1.207  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.533  -2.134   0.927  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.520   3.082   0.342  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3    5   10
CONECT    3    4   11   12
CONECT    4   13
CONECT    5    6    6    7
CONECT    7   14
END
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SMILES for HMDB0251515 (DL-Cysteine)

NC(CS)C(O)=O
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INCHI for HMDB0251515 (DL-Cysteine)

InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-3-mercaptopropanoic acidChEBI
2-Amino-3-mercaptopropionic acidChEBI
2-Amino-3-sulfanylpropanoic acidChEBI
CChEBI
CisteinaChEBI
CysChEBI
CysteinChEBI
HcysChEBI
ZysteinChEBI
2-Amino-3-mercaptopropanoateGenerator
2-Amino-3-mercaptopropionateGenerator
2-Amino-3-sulfanylpropanoateGenerator
2-Amino-3-sulphanylpropanoateGenerator
2-Amino-3-sulphanylpropanoic acidGenerator
CysteineMeSH
Cysteine hydrochlorideMeSH
Half cystineMeSH
Half-cystineMeSH
L CysteineMeSH
L-CysteineMeSH
Zinc cysteinateMeSH
Chemical FormulaC3H7NO2S
Average Molecular Weight121.158
Monoisotopic Molecular Weight121.019749163
IUPAC Name2-amino-3-sulfanylpropanoic acid
Traditional Namecysteine
CAS Registry NumberNot Available
SMILES
NC(CS)C(O)=O
InChI Identifier
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)
InChI KeyXUJNEKJLAYXESH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCysteine and derivatives
Alternative Parents
Substituents
  • Cysteine or derivatives
  • Alpha-amino acid
  • Amino acid
  • Alkylthiol
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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-2.6ALOGPS
logP-2.8ChemAxon
logS-0.72ALOGPS
pKa (Strongest Acidic)2.35ChemAxon
pKa (Strongest Basic)9.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.22 m³·mol⁻¹ChemAxon
Polarizability11.48 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]+136.22130932474
DeepCCS[M-H]-133.45930932474
DeepCCS[M-2H]-169.86130932474
DeepCCS[M+Na]+144.52430932474
AllCCS[M+H]+130.132859911
AllCCS[M+H-H2O]+126.032859911
AllCCS[M+NH4]+134.032859911
AllCCS[M+Na]+135.132859911
AllCCS[M-H]-128.732859911
AllCCS[M+Na-2H]-132.632859911
AllCCS[M+HCOO]-136.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.9987 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.63 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1059.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid386.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid51.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid255.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid99.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid303.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid273.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)843.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid647.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid37.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid884.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid237.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid278.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate694.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA365.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water399.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DL-CysteineNC(CS)C(O)=O2312.6Standard polar33892256
DL-CysteineNC(CS)C(O)=O1171.6Standard non polar33892256
DL-CysteineNC(CS)C(O)=O1666.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
DL-Cysteine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CS[Si](C)(C)C1438.1Semi standard non polar33892256
DL-Cysteine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CS[Si](C)(C)C1444.5Standard non polar33892256
DL-Cysteine,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CS[Si](C)(C)C1927.1Standard polar33892256
DL-Cysteine,2TMS,isomer #2C[Si](C)(C)NC(CS)C(=O)O[Si](C)(C)C1387.8Semi standard non polar33892256
DL-Cysteine,2TMS,isomer #2C[Si](C)(C)NC(CS)C(=O)O[Si](C)(C)C1334.6Standard non polar33892256
DL-Cysteine,2TMS,isomer #2C[Si](C)(C)NC(CS)C(=O)O[Si](C)(C)C1606.0Standard polar33892256
DL-Cysteine,2TMS,isomer #3C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)O1522.8Semi standard non polar33892256
DL-Cysteine,2TMS,isomer #3C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)O1463.7Standard non polar33892256
DL-Cysteine,2TMS,isomer #3C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)O1904.9Standard polar33892256
DL-Cysteine,2TMS,isomer #4C[Si](C)(C)N(C(CS)C(=O)O)[Si](C)(C)C1571.0Semi standard non polar33892256
DL-Cysteine,2TMS,isomer #4C[Si](C)(C)N(C(CS)C(=O)O)[Si](C)(C)C1448.6Standard non polar33892256
DL-Cysteine,2TMS,isomer #4C[Si](C)(C)N(C(CS)C(=O)O)[Si](C)(C)C1772.0Standard polar33892256
DL-Cysteine,3TMS,isomer #1C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C1548.9Semi standard non polar33892256
DL-Cysteine,3TMS,isomer #1C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C1527.3Standard non polar33892256
DL-Cysteine,3TMS,isomer #1C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)O[Si](C)(C)C1621.4Standard polar33892256
DL-Cysteine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C1572.2Semi standard non polar33892256
DL-Cysteine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C1531.7Standard non polar33892256
DL-Cysteine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C1627.4Standard polar33892256
DL-Cysteine,3TMS,isomer #3C[Si](C)(C)SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1689.9Semi standard non polar33892256
DL-Cysteine,3TMS,isomer #3C[Si](C)(C)SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1637.2Standard non polar33892256
DL-Cysteine,3TMS,isomer #3C[Si](C)(C)SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1769.3Standard polar33892256
DL-Cysteine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1722.7Semi standard non polar33892256
DL-Cysteine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1677.2Standard non polar33892256
DL-Cysteine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1601.9Standard polar33892256
DL-Cysteine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CS[Si](C)(C)C(C)(C)C1900.0Semi standard non polar33892256
DL-Cysteine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CS[Si](C)(C)C(C)(C)C1918.7Standard non polar33892256
DL-Cysteine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CS[Si](C)(C)C(C)(C)C2067.9Standard polar33892256
DL-Cysteine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C1833.0Semi standard non polar33892256
DL-Cysteine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C1787.8Standard non polar33892256
DL-Cysteine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CS)C(=O)O[Si](C)(C)C(C)(C)C1879.1Standard polar33892256
DL-Cysteine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O1999.9Semi standard non polar33892256
DL-Cysteine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O1918.4Standard non polar33892256
DL-Cysteine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O2055.6Standard polar33892256
DL-Cysteine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C2004.4Semi standard non polar33892256
DL-Cysteine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C1884.3Standard non polar33892256
DL-Cysteine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CS)C(=O)O)[Si](C)(C)C(C)(C)C1924.9Standard polar33892256
DL-Cysteine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2199.9Semi standard non polar33892256
DL-Cysteine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2193.9Standard non polar33892256
DL-Cysteine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2025.6Standard polar33892256
DL-Cysteine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2212.2Semi standard non polar33892256
DL-Cysteine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2183.3Standard non polar33892256
DL-Cysteine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1954.2Standard polar33892256
DL-Cysteine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2351.1Semi standard non polar33892256
DL-Cysteine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2275.6Standard non polar33892256
DL-Cysteine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)SCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2094.4Standard polar33892256
DL-Cysteine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2574.9Semi standard non polar33892256
DL-Cysteine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2489.9Standard non polar33892256
DL-Cysteine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2101.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - DL-Cysteine GC-MS (3 TMS)splash10-00xr-1890000000-3068583ca3c4276701cc2014-06-16HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Cysteine GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-32b524188e59c58fcca92021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Cysteine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Cysteine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Cysteine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Cysteine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Cysteine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Cysteine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Cysteine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004i-9000000000-d3869cb19f71b573fb762014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Cysteine 30V, Positive-QTOFsplash10-0a4i-9000000000-9154dd5d04eb63d965072021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Cysteine 20V, Positive-QTOFsplash10-056r-9000000000-4391542fe6bbb2cbcb372021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Cysteine 10V, Positive-QTOFsplash10-00di-0900000000-63006506bfb87f1af5d62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Cysteine 15V, Positive-QTOFsplash10-056r-9500000000-45ff50545b6c2dce15d72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Cysteine 10V, Positive-QTOFsplash10-056r-9100000000-a51efa41306fdef3bcd02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Cysteine 20V, Positive-QTOFsplash10-0a4i-9000000000-fdb4a574a8e13f7674772021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Cysteine 40V, Positive-QTOFsplash10-0a4i-9000000000-4268d8660544c10ccdc82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Cysteine 20V, Positive-QTOFsplash10-056r-9000000000-962170e89e88a1f549722021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Cysteine 10V, Positive-QTOFsplash10-0fi0-9800000000-78cbc311b91d23872f692015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Cysteine 20V, Positive-QTOFsplash10-004i-9200000000-3fcdedc4d6cf699a48612015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Cysteine 40V, Positive-QTOFsplash10-052f-9000000000-1bd0707f53bb665259da2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Cysteine 10V, Negative-QTOFsplash10-00di-5900000000-8fe64b348bb3397756a92015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Cysteine 20V, Negative-QTOFsplash10-0fe0-9600000000-f8d30c8f581f062dcbbf2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Cysteine 40V, Negative-QTOFsplash10-001i-9000000000-8f1929d304fbdc0c4c052015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Cysteine 10V, Positive-QTOFsplash10-0a6r-9200000000-9d710aa92c54b66150d62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Cysteine 20V, Positive-QTOFsplash10-0a6r-9000000000-e5d74af54cd557ea9df02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Cysteine 40V, Positive-QTOFsplash10-0a4i-9000000000-f349eed712afbbc2670a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Cysteine 10V, Negative-QTOFsplash10-00e9-8900000000-c05a34dee4bebd8457da2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Cysteine 20V, Negative-QTOFsplash10-001i-9000000000-942ac689538269d6ca7b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Cysteine 40V, Negative-QTOFsplash10-001i-9000000000-942ac689538269d6ca7b2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 IDC00007323
Chemspider IDNot Available
KEGG Compound IDC00736
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCysteine
METLIN IDNot Available
PubChem Compound594
PDB IDNot Available
ChEBI ID15356
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 ]