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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2022-09-09 19:37:26 UTC

Update Date

2022-09-22 18:35:06 UTC

HMDB ID

HMDB0341195

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ser-Asn-Ser

Description

Ser-Asn-Ser belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a small amount of articles have been published on Ser-Asn-Ser.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092222152D          

 24 23  0  0  1  0            999 V2000
   -2.7474    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0329    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.9039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  4  0  0  0
  6  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  4  0  0  0
 15 17  2  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341195

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N4O7/c11-4(2-15)8(18)13-5(1-7(12)17)9(19)14-6(3-16)10(20)21/h4-6,15-16H,1-3,11H2,(H2,12,17)(H,13,18)(H,14,19)(H,20,21)/t4-,5-,6-/m0/s1

> <INCHI_KEY>
RDFQNDHEHVSONI-ZLUOBGJFSA-N

> <FORMULA>
C10H18N4O7

> <MOLECULAR_WEIGHT>
306.275

> <EXACT_MASS>
306.117548936

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.202235646935122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-2-amino-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-hydroxypropanoic acid

> <JCHEM_LOGP>
-7.9054983352911625

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.7825317349554854

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.631035520380129

> <JCHEM_PKA_STRONGEST_BASIC>
12.703143152643339

> <JCHEM_POLAR_SURFACE_AREA>
213.03999999999996

> <JCHEM_REFRACTIVITY>
78.0171

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-{[(2S)-2-amino-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  H   UNK     0      -5.128   1.897   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -3.795   2.667   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.795   1.127   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -5.128   3.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.462   2.667   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.461   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.461   4.977   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -1.127   2.667   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.206   3.437   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       0.206   1.897   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.874   4.977   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       4.207   2.667   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.206   4.977   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.127   5.747   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       1.540   5.747   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.540   7.287   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       2.874   6.517   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       2.874   8.057   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.874   9.597   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.206   8.057   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.206   9.597   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.127   7.287   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   15                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20   22                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   18   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈N₄O₇

Average Molecular Weight

306.275

Monoisotopic Molecular Weight

306.117548936

IUPAC Name

(2S)-2-{[(2S)-2-{[(2S)-2-amino-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-hydroxypropanoic acid

Traditional Name

(2S)-2-{[(2S)-2-{[(2S)-2-amino-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H18N4O7/c11-4(2-15)8(18)13-5(1-7(12)17)9(19)14-6(3-16)10(20)21/h4-6,15-16H,1-3,11H2,(H2,12,17)(H,13,18)(H,14,19)(H,20,21)/t4-,5-,6-/m0/s1

InChI Key

RDFQNDHEHVSONI-ZLUOBGJFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-7.9	ChemAxon
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	12.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	213.04 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	78.02 m³·mol⁻¹	ChemAxon
Polarizability	28.2 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details

Abnormal Concentrations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8141890

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9966298

PDB ID

Not Available

ChEBI ID

162928

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

Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864 ]

Showing metabocard for Ser-Asn-Ser (HMDB0341195)

MOL for HMDB0341195 (Ser-Asn-Ser)

3D MOL for HMDB0341195 (Ser-Asn-Ser)

3D SDF for HMDB0341195 (Ser-Asn-Ser)

3D-SDF for HMDB0341195 (Ser-Asn-Ser)

PDB for HMDB0341195 (Ser-Asn-Ser)

3D PDB for HMDB0341195 (Ser-Asn-Ser)

SMILES for HMDB0341195 (Ser-Asn-Ser)

INCHI for HMDB0341195 (Ser-Asn-Ser)

Structure for HMDB0341195 (Ser-Asn-Ser)

3D Structure for HMDB0341195 (Ser-Asn-Ser)

Predicted Kovats Retention Indices