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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:29 UTC

Update Date

2022-09-22 18:34:23 UTC

HMDB ID

HMDB0029048

Secondary Accession Numbers

HMDB29048

Metabolite Identification

Common Name

Serylserine

Description

Serylserine, also known as H-L-ser-L-ser-OH or S-S, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Serylserine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make serylserine a potential biomarker for the consumption of these foods. Serylserine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Serylserine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652304062014122D          

 13 12  0  0  0  0            999 V2000
 2497.7702 2498.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.7702 2497.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4847 2497.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1991 2497.9831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.9157 2497.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6302 2497.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1991 2498.8081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4847 2496.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0557 2499.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3413 2498.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0557 2500.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4847 2499.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4847 2500.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029048

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O5/c7-3(1-9)5(11)8-4(2-10)6(12)13/h3-4,9-10H,1-2,7H2,(H,8,11)(H,12,13)/t3-,4-/m0/s1

> <INCHI_KEY>
XZKQVQKUZMAADP-IMJSIDKUSA-N

> <FORMULA>
C6H12N2O5

> <MOLECULAR_WEIGHT>
192.171

> <EXACT_MASS>
192.074621494

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.585256648878136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-3.40

> <JCHEM_LOGP>
-5.475871775932969

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.503420826275487

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3032377154372656

> <JCHEM_PKA_STRONGEST_BASIC>
7.849237127049587

> <JCHEM_POLAR_SURFACE_AREA>
132.88

> <JCHEM_REFRACTIVITY>
40.8821

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-serine, N-L-seryl-

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    4662.5044664.782   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4662.5044662.902   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4663.8384662.130   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4665.1724662.902   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4666.5094662.130   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    4667.8434662.902   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0    4665.1724664.442   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0    4663.8384660.590   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    4661.1714665.550   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    4659.8374664.782   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    4661.1714667.090   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    4663.8384665.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    4663.8384667.090   0.000  0.00  0.00           O+0
CONECT    1    2    9   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    3                                                            
CONECT    9    1   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
H-L-Ser-L-ser-OH	ChEBI
H-Ser-ser-OH	ChEBI
L-Ser-L-ser	ChEBI
S-S	ChEBI
SS	ChEBI
(2S)-2-{[(2S)-2-amino-1,3-dihydroxypropylidene]amino}-3-hydroxypropanoate	HMDB
L-Seryl-L-serine	HMDB
N-L-Seryl-L-serine	HMDB
N-Serylserine	HMDB
S-S Dipeptide	HMDB
SS Dipeptide	HMDB
Ser-ser	HMDB
Serine serine dipeptide	HMDB
Serine-serine dipeptide	HMDB
Serinyl-serine	HMDB
Serinylserine	HMDB
Seryl-serine	HMDB
Serylserine	ChEBI

Chemical Formula

C₆H₁₂N₂O₅

Average Molecular Weight

192.171

Monoisotopic Molecular Weight

192.074621494

IUPAC Name

(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxypropanoic acid

Traditional Name

L-serine, N-L-seryl-

CAS Registry Number

6620-95-7

SMILES

N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O

InChI Identifier

InChI=1S/C6H12N2O5/c7-3(1-9)5(11)8-4(2-10)6(12)13/h3-4,9-10H,1-2,7H2,(H,8,11)(H,12,13)/t3-,4-/m0/s1

InChI Key

XZKQVQKUZMAADP-IMJSIDKUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
Alpha-amino acid or derivatives
Beta-hydroxy acid
Hydroxy acid
Amino acid or derivatives
Amino acid
Carboxamide group
Carboxylic acid salt
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organonitrogen compound
Organooxygen compound
Primary alcohol
Primary aliphatic amine
Primary amine
Organic zwitterion
Organic salt
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73653 )

Ontology

Not Available

Endogenous (HMDB: HMDB0029048)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-5.48	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	89.2 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-5.5	ChemAxon
logS	-0.33	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	7.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.88 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	40.88 m³·mol⁻¹	ChemAxon
Polarizability	17.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	138.483	30932474
DeepCCS	[M-H]-	136.088	30932474
DeepCCS	[M-2H]-	169.968	30932474
DeepCCS	[M+Na]+	144.58	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Serylserine	N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O	2919.7	Standard polar	33892256
Serylserine	N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O	1775.2	Standard non polar	33892256
Serylserine	N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O	2073.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Serylserine,1TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CO)C(=O)O	1863.0	Semi standard non polar	33892256
Serylserine,1TMS,isomer #2	C[Si](C)(C)OC[C@H](NC(=O)[C@@H](N)CO)C(=O)O	1893.4	Semi standard non polar	33892256
Serylserine,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@@H](N)CO	1871.8	Semi standard non polar	33892256
Serylserine,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O	1928.4	Semi standard non polar	33892256
Serylserine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CO)[C@@H](CO)C(=O)O	1849.5	Semi standard non polar	33892256
Serylserine,2TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	1858.7	Semi standard non polar	33892256
Serylserine,2TMS,isomer #10	C[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CO)C(=O)O)[Si](C)(C)C	2063.6	Semi standard non polar	33892256
Serylserine,2TMS,isomer #11	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	1916.2	Semi standard non polar	33892256
Serylserine,2TMS,isomer #2	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	1899.9	Semi standard non polar	33892256
Serylserine,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CO)C(=O)O	1938.6	Semi standard non polar	33892256
Serylserine,2TMS,isomer #4	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	1853.0	Semi standard non polar	33892256
Serylserine,2TMS,isomer #5	C[Si](C)(C)OC[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C	1875.8	Semi standard non polar	33892256
Serylserine,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	1935.5	Semi standard non polar	33892256
Serylserine,2TMS,isomer #7	C[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	1890.4	Semi standard non polar	33892256
Serylserine,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	1958.3	Semi standard non polar	33892256
Serylserine,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	1840.5	Semi standard non polar	33892256
Serylserine,3TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	1907.6	Semi standard non polar	33892256
Serylserine,3TMS,isomer #10	C[Si](C)(C)OC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2083.3	Semi standard non polar	33892256
Serylserine,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1960.2	Semi standard non polar	33892256
Serylserine,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2091.8	Semi standard non polar	33892256
Serylserine,3TMS,isomer #13	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1929.5	Semi standard non polar	33892256
Serylserine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CO)C(=O)O	2026.7	Semi standard non polar	33892256
Serylserine,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O	1949.1	Semi standard non polar	33892256
Serylserine,3TMS,isomer #3	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1904.1	Semi standard non polar	33892256
Serylserine,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C	1980.1	Semi standard non polar	33892256
Serylserine,3TMS,isomer #5	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1890.6	Semi standard non polar	33892256
Serylserine,3TMS,isomer #6	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2097.5	Semi standard non polar	33892256
Serylserine,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C	1934.8	Semi standard non polar	33892256
Serylserine,3TMS,isomer #8	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	1972.5	Semi standard non polar	33892256
Serylserine,3TMS,isomer #9	C[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	1887.3	Semi standard non polar	33892256
Serylserine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	1972.2	Semi standard non polar	33892256
Serylserine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C	2019.9	Standard non polar	33892256
Serylserine,4TMS,isomer #10	C[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2090.5	Semi standard non polar	33892256
Serylserine,4TMS,isomer #10	C[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2129.0	Standard non polar	33892256
Serylserine,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2062.7	Semi standard non polar	33892256
Serylserine,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2098.4	Standard non polar	33892256
Serylserine,4TMS,isomer #2	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1948.2	Semi standard non polar	33892256
Serylserine,4TMS,isomer #2	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1992.1	Standard non polar	33892256
Serylserine,4TMS,isomer #3	C[Si](C)(C)OC[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2105.6	Semi standard non polar	33892256
Serylserine,4TMS,isomer #3	C[Si](C)(C)OC[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2110.9	Standard non polar	33892256
Serylserine,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1974.6	Semi standard non polar	33892256
Serylserine,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2052.5	Standard non polar	33892256
Serylserine,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2115.3	Semi standard non polar	33892256
Serylserine,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2079.8	Standard non polar	33892256
Serylserine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1966.4	Semi standard non polar	33892256
Serylserine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2036.6	Standard non polar	33892256
Serylserine,4TMS,isomer #7	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2074.3	Semi standard non polar	33892256
Serylserine,4TMS,isomer #7	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2126.8	Standard non polar	33892256
Serylserine,4TMS,isomer #8	C[Si](C)(C)OC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2083.6	Semi standard non polar	33892256
Serylserine,4TMS,isomer #8	C[Si](C)(C)OC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2083.5	Standard non polar	33892256
Serylserine,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1980.4	Semi standard non polar	33892256
Serylserine,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2011.8	Standard non polar	33892256
Serylserine,5TMS,isomer #1	C[Si](C)(C)OC[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2084.7	Semi standard non polar	33892256
Serylserine,5TMS,isomer #1	C[Si](C)(C)OC[C@H](NC(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2138.1	Standard non polar	33892256
Serylserine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1991.8	Semi standard non polar	33892256
Serylserine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2088.7	Standard non polar	33892256
Serylserine,5TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2146.4	Semi standard non polar	33892256
Serylserine,5TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2175.9	Standard non polar	33892256
Serylserine,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2128.6	Semi standard non polar	33892256
Serylserine,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2165.1	Standard non polar	33892256
Serylserine,5TMS,isomer #5	C[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2135.2	Semi standard non polar	33892256
Serylserine,5TMS,isomer #5	C[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2158.5	Standard non polar	33892256
Serylserine,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2192.5	Semi standard non polar	33892256
Serylserine,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2209.1	Standard non polar	33892256
Serylserine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CO)C(=O)O	2141.9	Semi standard non polar	33892256
Serylserine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)[C@@H](N)CO)C(=O)O	2155.5	Semi standard non polar	33892256
Serylserine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@@H](N)CO	2138.8	Semi standard non polar	33892256
Serylserine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O	2215.1	Semi standard non polar	33892256
Serylserine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CO)[C@@H](CO)C(=O)O	2138.4	Semi standard non polar	33892256
Serylserine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O	2343.4	Semi standard non polar	33892256
Serylserine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	2549.4	Semi standard non polar	33892256
Serylserine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	2412.1	Semi standard non polar	33892256
Serylserine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C	2371.0	Semi standard non polar	33892256
Serylserine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)O	2392.8	Semi standard non polar	33892256
Serylserine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	2350.7	Semi standard non polar	33892256
Serylserine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C(C)(C)C	2348.4	Semi standard non polar	33892256
Serylserine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O	2398.5	Semi standard non polar	33892256
Serylserine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2368.1	Semi standard non polar	33892256
Serylserine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C	2412.8	Semi standard non polar	33892256
Serylserine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2334.4	Semi standard non polar	33892256
Serylserine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2564.9	Semi standard non polar	33892256
Serylserine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2766.9	Semi standard non polar	33892256
Serylserine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2647.1	Semi standard non polar	33892256
Serylserine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2774.4	Semi standard non polar	33892256
Serylserine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2633.2	Semi standard non polar	33892256
Serylserine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CO)C(=O)O	2742.6	Semi standard non polar	33892256
Serylserine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O	2592.4	Semi standard non polar	33892256
Serylserine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2587.3	Semi standard non polar	33892256
Serylserine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C	2611.4	Semi standard non polar	33892256
Serylserine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2572.3	Semi standard non polar	33892256
Serylserine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CO)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2768.2	Semi standard non polar	33892256
Serylserine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C	2626.3	Semi standard non polar	33892256
Serylserine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2612.6	Semi standard non polar	33892256
Serylserine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2574.9	Semi standard non polar	33892256
Serylserine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2818.4	Semi standard non polar	33892256
Serylserine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2746.3	Standard non polar	33892256
Serylserine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2984.9	Semi standard non polar	33892256
Serylserine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2827.2	Standard non polar	33892256
Serylserine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2950.9	Semi standard non polar	33892256
Serylserine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CO)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2827.6	Standard non polar	33892256
Serylserine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2803.2	Semi standard non polar	33892256
Serylserine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2742.4	Standard non polar	33892256
Serylserine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2998.1	Semi standard non polar	33892256
Serylserine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2807.7	Standard non polar	33892256
Serylserine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2841.2	Semi standard non polar	33892256
Serylserine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2758.9	Standard non polar	33892256
Serylserine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3001.3	Semi standard non polar	33892256
Serylserine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2799.5	Standard non polar	33892256
Serylserine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2830.1	Semi standard non polar	33892256
Serylserine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2765.1	Standard non polar	33892256
Serylserine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2977.5	Semi standard non polar	33892256
Serylserine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CO)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2828.0	Standard non polar	33892256
Serylserine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2989.1	Semi standard non polar	33892256
Serylserine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2807.6	Standard non polar	33892256
Serylserine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2843.8	Semi standard non polar	33892256
Serylserine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2749.0	Standard non polar	33892256
Serylserine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3205.9	Semi standard non polar	33892256
Serylserine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2981.3	Standard non polar	33892256
Serylserine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3042.1	Semi standard non polar	33892256
Serylserine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2940.4	Standard non polar	33892256
Serylserine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3201.7	Semi standard non polar	33892256
Serylserine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3015.3	Standard non polar	33892256
Serylserine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3180.3	Semi standard non polar	33892256
Serylserine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CO)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3029.4	Standard non polar	33892256
Serylserine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3177.7	Semi standard non polar	33892256
Serylserine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3029.2	Standard non polar	33892256
Serylserine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3438.7	Semi standard non polar	33892256
Serylserine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3208.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Serylserine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylserine 10V, Positive-QTOF	splash10-01tc-5900000000-a45243c43945dbd2e982	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylserine 20V, Positive-QTOF	splash10-03di-9400000000-55bb53f88f5b99210438	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylserine 40V, Positive-QTOF	splash10-0006-9000000000-d41d6623979c159ec935	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylserine 10V, Negative-QTOF	splash10-01ox-0900000000-cb44a137581c072567ef	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylserine 20V, Negative-QTOF	splash10-03mv-2900000000-b2f2608daed8f477aa68	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylserine 40V, Negative-QTOF	splash10-0a4l-9100000000-f5e94186198db822996f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylserine 10V, Positive-QTOF	splash10-0btc-4900000000-319f81bc5a65d28953a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylserine 20V, Positive-QTOF	splash10-03di-9100000000-0b2579ddaf96b34f62b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylserine 40V, Positive-QTOF	splash10-03dl-9000000000-d8c29fe92e027a3c30cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylserine 10V, Negative-QTOF	splash10-006x-2900000000-7beeec871e2162a3852a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylserine 20V, Negative-QTOF	splash10-00di-9200000000-4782d9a93fe0d28ab3f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylserine 40V, Negative-QTOF	splash10-0596-9000000000-46e7e9ec9081b97500bc	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112055

KNApSAcK ID

Not Available

Chemspider ID

5382072

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7019104

PDB ID

Not Available

ChEBI ID

73653

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Golimbet VE, Lebedeva IS, Monakhov MV, Korovaitseva GI, Lezheiko TV, Abramova LI, Kaleda VG, Karpov VL: [The Cys allele of the DRD2 (Ser311Cys polymorphism) is associated with schizophrenia and worse sustained attention in patients]. Zh Nevrol Psikhiatr Im S S Korsakova. 2009;109(9):67-70. [PubMed:19770837 ]
Kawanabe Y, Okamoto Y, Hashimoto N, Masaki T: Molecular mechanisms for activation of voltage-independent Ca2+ channels by endothelin-1/endothelin-A receptors. J Cardiovasc Pharmacol. 2004 Nov;44 Suppl 1:S219-23. [PubMed:15838284 ]
Dupraz P, Oertle S, Meric C, Damay P, Spahr PF: Point mutations in the proximal Cys-His box of Rous sarcoma virus nucleocapsid protein. J Virol. 1990 Oct;64(10):4978-87. [PubMed:2168981 ]

Showing metabocard for Serylserine (HMDB0029048)

MOL for HMDB0029048 (Serylserine)

3D MOL for HMDB0029048 (Serylserine)

3D SDF for HMDB0029048 (Serylserine)

3D-SDF for HMDB0029048 (Serylserine)

PDB for HMDB0029048 (Serylserine)

3D PDB for HMDB0029048 (Serylserine)

SMILES for HMDB0029048 (Serylserine)

INCHI for HMDB0029048 (Serylserine)

Structure for HMDB0029048 (Serylserine)

3D Structure for HMDB0029048 (Serylserine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra