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Showing metabocard for (R)-cysteate (HMDB0303991)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:14:53 UTC
Update Date2021-09-24 06:14:53 UTC
HMDB IDHMDB0303991
Secondary Accession NumbersNone
Metabolite Identification
Common Name(R)-cysteate
DescriptionCysteinesulfonic acid, also known as (2r)-2-amino-3-sulfopropanoic acid or 3-sulfoalanine, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. Cysteinesulfonic acid is soluble (in water) and an extremely strong acidic compound (based on its pKa). Cysteinesulfonic acid can be found in a number of food items such as roman camomile, pili nut, chicory, and garden tomato, which makes cysteinesulfonic acid a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303991 ((R)-cysteate)


  Mrv1652309272007372D          

 10  9  0  0  0  0            999 V2000
10005.060310004.9177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.344910004.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.631210004.9177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10003.220210005.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.044410005.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.915410004.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.775310004.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.488210004.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.775310003.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.060310005.7419    0.0000 N   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
  1 10  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0303991 ((R)-cysteate)

HMDB0303991
     RDKit          3D
(R)-cysteate
 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.9237   -1.0495    0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -0.2488    0.4911 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4275   -0.8631   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -0.1327    0.3025 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2900   -0.2357    1.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -0.9259   -0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    1.4515   -0.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    1.1341    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    2.0359    0.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    1.4969   -0.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -1.5245    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -1.6324   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330   -0.3352    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -0.9680   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570   -1.9224    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    1.5689   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    2.1508   -1.4133 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  2  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  1
  3 14  1  0
  3 15  1  0
  7 16  1  0
 10 17  1  0
M  END
Download

3D SDF for HMDB0303991 ((R)-cysteate)


  Mrv1652309272007372D          

 10  9  0  0  0  0            999 V2000
10005.060310004.9177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.344910004.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.631210004.9177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10003.220210005.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.044410005.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.915410004.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.775310004.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.488210004.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.775310003.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.060310005.7419    0.0000 N   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
  1 10  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303991

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CS(O)(=O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

> <INCHI_KEY>
XVOYSCVBGLVSOL-REOHCLBHSA-N

> <FORMULA>
C3H7NO5S

> <MOLECULAR_WEIGHT>
169.156

> <EXACT_MASS>
169.004493029

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.484439770119895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-sulfopropanoic acid

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-2.957299196822919

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.2422625178335887

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7161956659222701

> <JCHEM_PKA_STRONGEST_BASIC>
8.793320902393107

> <JCHEM_POLAR_SURFACE_AREA>
117.69

> <JCHEM_REFRACTIVITY>
30.435000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteinesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303991 ((R)-cysteate)

HMDB0303991
     RDKit          3D
(R)-cysteate
 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.9237   -1.0495    0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -0.2488    0.4911 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4275   -0.8631   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -0.1327    0.3025 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2900   -0.2357    1.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -0.9259   -0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    1.4515   -0.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    1.1341    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    2.0359    0.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    1.4969   -0.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -1.5245    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -1.6324   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330   -0.3352    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -0.9680   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570   -1.9224    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    1.5689   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    2.1508   -1.4133 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  2  0
  4  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  1
  3 14  1  0
  3 15  1  0
  7 16  1  0
 10 17  1  0
M  END
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PDB for HMDB0303991 ((R)-cysteate)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8676.1138675.846   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8674.7778675.078   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0    8673.4458675.846   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0    8672.6788677.181   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8674.2168677.181   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8672.1098675.074   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8677.4478675.078   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8678.7788675.846   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8677.4478673.539   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    8676.1138677.385   0.000  0.00  0.00           N+0
CONECT    1    2    7   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0303991 ((R)-cysteate)

COMPND    HMDB0303991
HETATM    1  N1  UNL     1      -1.924  -1.049   0.008  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.788  -0.249   0.491  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.428  -0.863  -0.093  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.959  -0.133   0.302  1.00  0.00           S  
HETATM    5  O1  UNL     1       2.290  -0.236   1.775  1.00  0.00           O  
HETATM    6  O2  UNL     1       3.032  -0.926  -0.436  1.00  0.00           O  
HETATM    7  O3  UNL     1       2.133   1.452  -0.165  1.00  0.00           O  
HETATM    8  C3  UNL     1      -1.079   1.134   0.108  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.299   2.036   0.479  1.00  0.00           O  
HETATM   10  O5  UNL     1      -2.176   1.497  -0.647  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.422  -1.525   0.768  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.673  -1.632  -0.804  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.733  -0.335   1.611  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.347  -0.968  -1.197  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.457  -1.922   0.281  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.525   1.569  -1.067  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.076   2.151  -1.413  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    8   13
CONECT    3    4   14   15
CONECT    4    5    5    6    6
CONECT    4    7
CONECT    7   16
CONECT    8    9    9   10
CONECT   10   17
END
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SMILES for HMDB0303991 ((R)-cysteate)

N[C@@H](CS(O)(=O)=O)C(O)=O
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INCHI for HMDB0303991 ((R)-cysteate)

InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2R)-2-Amino-3-sulfopropanoic acidChEBI
2-Amino-3-sulfopropionic acidChEBI
3-SulfO-L-alanineChEBI
3-SulfoalanineChEBI
CYSTEINEsulfonIC ACIDChEBI
L-CysteateChEBI
(2R)-2-Amino-3-sulfopropanoateGenerator
(2R)-2-Amino-3-sulphopropanoateGenerator
(2R)-2-Amino-3-sulphopropanoic acidGenerator
2-Amino-3-sulfopropionateGenerator
2-Amino-3-sulphopropionateGenerator
2-Amino-3-sulphopropionic acidGenerator
3-SulphO-L-alanineGenerator
3-SulphoalanineGenerator
CYSTEINEsulfonateGenerator
CYSTEINEsulphonateGenerator
CYSTEINEsulphonic acidGenerator
L-Cysteic acidGenerator, KEGG
(R)-Cysteic acidGenerator
L-3-SulfoalaninePhytoBank
Cysteic acidPhytoBank
2-Amino-3-sulfopropanoic acidPhytoBank
CysteatePhytoBank
DL-Cysteic acidPhytoBank
Chemical FormulaC3H7NO5S
Average Molecular Weight169.156
Monoisotopic Molecular Weight169.004493029
IUPAC Name(2R)-2-amino-3-sulfopropanoic acid
Traditional Namecysteinesulfonic acid
CAS Registry NumberNot Available
SMILES
N[C@@H](CS(O)(=O)=O)C(O)=O
InChI Identifier
InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
InChI KeyXVOYSCVBGLVSOL-REOHCLBHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Alkanesulfonic acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Primary aliphatic amine
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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-2.4ALOGPS
logP-3ChemAxon
logS-0.36ALOGPS
pKa (Strongest Acidic)-1.7ChemAxon
pKa (Strongest Basic)8.79ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area117.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.44 m³·mol⁻¹ChemAxon
Polarizability13.48 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
AllCCS[M+H]+137.12432859911
AllCCS[M+H-H2O]+133.24332859911
AllCCS[M+Na]+141.77832859911
AllCCS[M+NH4]+140.73732859911
AllCCS[M-H]-126.51632859911
AllCCS[M+Na-2H]-128.75132859911
AllCCS[M+HCOO]-131.24832859911
DeepCCS[M+H]+129.03830932474
DeepCCS[M-H]-125.82830932474
DeepCCS[M-2H]-162.98830932474
DeepCCS[M+Na]+138.41330932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(R)-cysteate,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CS(=O)(=O)O[Si](C)(C)C1702.1Semi standard non polar33892256
(R)-cysteate,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CS(=O)(=O)O[Si](C)(C)C1723.7Standard non polar33892256
(R)-cysteate,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CS(=O)(=O)O[Si](C)(C)C2866.0Standard polar33892256
(R)-cysteate,2TMS,isomer #2C[Si](C)(C)N[C@@H](CS(=O)(=O)O)C(=O)O[Si](C)(C)C1710.7Semi standard non polar33892256
(R)-cysteate,2TMS,isomer #2C[Si](C)(C)N[C@@H](CS(=O)(=O)O)C(=O)O[Si](C)(C)C1760.2Standard non polar33892256
(R)-cysteate,2TMS,isomer #2C[Si](C)(C)N[C@@H](CS(=O)(=O)O)C(=O)O[Si](C)(C)C2771.1Standard polar33892256
(R)-cysteate,2TMS,isomer #3C[Si](C)(C)N[C@@H](CS(=O)(=O)O[Si](C)(C)C)C(=O)O1753.4Semi standard non polar33892256
(R)-cysteate,2TMS,isomer #3C[Si](C)(C)N[C@@H](CS(=O)(=O)O[Si](C)(C)C)C(=O)O1747.9Standard non polar33892256
(R)-cysteate,2TMS,isomer #3C[Si](C)(C)N[C@@H](CS(=O)(=O)O[Si](C)(C)C)C(=O)O2587.6Standard polar33892256
(R)-cysteate,2TMS,isomer #4C[Si](C)(C)N([C@@H](CS(=O)(=O)O)C(=O)O)[Si](C)(C)C1778.5Semi standard non polar33892256
(R)-cysteate,2TMS,isomer #4C[Si](C)(C)N([C@@H](CS(=O)(=O)O)C(=O)O)[Si](C)(C)C1886.6Standard non polar33892256
(R)-cysteate,2TMS,isomer #4C[Si](C)(C)N([C@@H](CS(=O)(=O)O)C(=O)O)[Si](C)(C)C2825.0Standard polar33892256
(R)-cysteate,3TMS,isomer #1C[Si](C)(C)N[C@@H](CS(=O)(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1801.8Semi standard non polar33892256
(R)-cysteate,3TMS,isomer #1C[Si](C)(C)N[C@@H](CS(=O)(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1923.8Standard non polar33892256
(R)-cysteate,3TMS,isomer #1C[Si](C)(C)N[C@@H](CS(=O)(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2269.2Standard polar33892256
(R)-cysteate,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C1841.8Semi standard non polar33892256
(R)-cysteate,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C2024.9Standard non polar33892256
(R)-cysteate,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C2417.6Standard polar33892256
(R)-cysteate,3TMS,isomer #3C[Si](C)(C)OS(=O)(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1911.2Semi standard non polar33892256
(R)-cysteate,3TMS,isomer #3C[Si](C)(C)OS(=O)(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2014.9Standard non polar33892256
(R)-cysteate,3TMS,isomer #3C[Si](C)(C)OS(=O)(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2347.8Standard polar33892256
(R)-cysteate,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1949.6Semi standard non polar33892256
(R)-cysteate,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2174.7Standard non polar33892256
(R)-cysteate,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2162.3Standard polar33892256
(R)-cysteate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CS(=O)(=O)O[Si](C)(C)C(C)(C)C2140.4Semi standard non polar33892256
(R)-cysteate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CS(=O)(=O)O[Si](C)(C)C(C)(C)C2311.8Standard non polar33892256
(R)-cysteate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CS(=O)(=O)O[Si](C)(C)C(C)(C)C2929.0Standard polar33892256
(R)-cysteate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CS(=O)(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2157.6Semi standard non polar33892256
(R)-cysteate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CS(=O)(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2309.5Standard non polar33892256
(R)-cysteate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CS(=O)(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2791.2Standard polar33892256
(R)-cysteate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2208.4Semi standard non polar33892256
(R)-cysteate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2335.8Standard non polar33892256
(R)-cysteate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2640.9Standard polar33892256
(R)-cysteate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([C@@H](CS(=O)(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2233.8Semi standard non polar33892256
(R)-cysteate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([C@@H](CS(=O)(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2390.1Standard non polar33892256
(R)-cysteate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([C@@H](CS(=O)(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2760.6Standard polar33892256
(R)-cysteate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2435.4Semi standard non polar33892256
(R)-cysteate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2766.3Standard non polar33892256
(R)-cysteate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2530.3Standard polar33892256
(R)-cysteate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2488.5Semi standard non polar33892256
(R)-cysteate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2770.4Standard non polar33892256
(R)-cysteate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2594.3Standard polar33892256
(R)-cysteate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2524.3Semi standard non polar33892256
(R)-cysteate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2851.0Standard non polar33892256
(R)-cysteate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2546.3Standard polar33892256
(R)-cysteate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2771.9Semi standard non polar33892256
(R)-cysteate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3260.2Standard non polar33892256
(R)-cysteate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2489.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - (R)-cysteate GC-EI-TOF (Non-derivatized)splash10-0007-0943000000-1d97089dee96ad182e9e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (R)-cysteate GC-EI-TOF (Non-derivatized)splash10-0005-0931000000-fd074c9b7b6c7cd260452017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-cysteate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-4987d9a40ecc2c214dc32017-08-28Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-cysteate 10V, Positive-QTOFsplash10-00di-1900000000-83b26d7ef640da5d48f82017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-cysteate 20V, Positive-QTOFsplash10-00dl-9700000000-8ac23739e322af3109a02017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-cysteate 40V, Positive-QTOFsplash10-0006-9100000000-3246ac201a0ef6bbea3c2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-cysteate 10V, Negative-QTOFsplash10-0159-6900000000-a44660a681bccb82d3db2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-cysteate 20V, Negative-QTOFsplash10-001i-9100000000-fc5bb72f475f391b4c322017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-cysteate 40V, Negative-QTOFsplash10-001i-9000000000-b34732b72a907964e4dd2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-cysteate 10V, Positive-QTOFsplash10-00du-9800000000-71fd8850e61a656842782021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-cysteate 20V, Positive-QTOFsplash10-00dl-9100000000-d8eb3d82de5850aeca3a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-cysteate 40V, Positive-QTOFsplash10-0006-9000000000-0cb9736802cb900754b22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-cysteate 10V, Negative-QTOFsplash10-001i-9000000000-a6fb8cd4d3dc149be3092021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-cysteate 20V, Negative-QTOFsplash10-001i-9000000000-a6fb8cd4d3dc149be3092021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-cysteate 40V, Negative-QTOFsplash10-001i-9000000000-ac47982aac0b86e45cd12021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03661
Phenol Explorer Compound IDNot Available
FooDB IDFDB030145
KNApSAcK IDNot Available
Chemspider ID65718
KEGG Compound IDC00506
BioCyc IDL-CYSTEATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID17285
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1724871
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available