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Showing metabocard for (alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein) (HMDB0062251)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2017-03-16 03:38:13 UTC
Update Date2022-03-07 03:17:51 UTC
HMDB IDHMDB0062251
Secondary Accession Numbers
  • HMDB62251
Metabolite Identification
Common Name(alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein)
Description(alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein), also known as ALA or 2-Aminopropanoic acid, is classified as an alanine or an Alanine derivative. Alanines are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. (alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein) is considered to be soluble (in water) and acidic. (alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein) can be synthesized from propionic acid. (alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein) can be synthesized into alanine derivative. (alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein) is an odorless tasting compound found in Green bell peppers, Green zucchinis, Italian sweet red peppers, and Red bell peppers
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062251 ((alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein))

Structure #1
  Mrv1652305261923502D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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 HMDB0062251 ((alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein))

HMDB0062251
     RDKit          3D
(alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform...
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.1420   -0.8916   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688    0.1104   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    1.4068   -0.4848 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373    0.1215    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    1.1658    1.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -1.0059    0.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -1.4959   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -1.5586    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104   -0.3908    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -0.1389   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    1.8767    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343    2.0108   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662   -1.2101    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
M  END
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3D SDF for HMDB0062251 ((alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein))

Structure #1
  Mrv1652305261923502D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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>
HMDB0062251

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)

> <INCHI_KEY>
QNAYBMKLOCPYGJ-UHFFFAOYSA-N

> <FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
89.0932

> <EXACT_MASS>
89.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.541111445673307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminopropanoic acid

> <ALOGPS_LOGP>
-3.05

> <JCHEM_LOGP>
-2.8407879097329416

> <ALOGPS_LOGS>
0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.474897471379417

> <JCHEM_PKA_STRONGEST_BASIC>
9.476905287351833

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
20.497300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alanine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0062251 ((alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein))

HMDB0062251
     RDKit          3D
(alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform...
 13 12  0  0  0  0  0  0  0  0999 V2000
   -1.1420   -0.8916   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688    0.1104   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    1.4068   -0.4848 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373    0.1215    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    1.1658    1.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -1.0059    0.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -1.4959   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -1.5586    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104   -0.3908    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -0.1389   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    1.8767    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343    2.0108   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662   -1.2101    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0062251 ((alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein))

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       1.540   2.667   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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    5    6                                                  
CONECT    4    2                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0062251 ((alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein))

COMPND    HMDB0062251
HETATM    1  C1  UNL     1      -1.142  -0.892  -0.037  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.069   0.110  -0.373  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.713   1.407  -0.485  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.037   0.121   0.604  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.325   1.166   1.224  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.785  -1.006   0.866  1.00  0.00           O  
HETATM    7  H1  UNL     1      -1.371  -1.496  -0.938  1.00  0.00           H  
HETATM    8  H2  UNL     1      -0.880  -1.559   0.794  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.110  -0.391   0.243  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.371  -0.139  -1.385  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.565   1.877   0.451  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.234   2.011  -1.214  1.00  0.00           H  
HETATM   13  H7  UNL     1       2.566  -1.210   0.249  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4   10
CONECT    3   11   12
CONECT    4    5    5    6
CONECT    6   13
END
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SMILES for HMDB0062251 ((alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein))

CC(N)C(O)=O
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INCHI for HMDB0062251 ((alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein))

InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC3H7NO2
Average Molecular Weight89.0932
Monoisotopic Molecular Weight89.047678473
IUPAC Name2-aminopropanoic acid
Traditional Namealanine
CAS Registry Number302-72-7
SMILES
CC(N)C(O)=O
InChI Identifier
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
InChI KeyQNAYBMKLOCPYGJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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 ParentAlanine and derivatives
Alternative Parents
Substituents
  • Alanine or derivatives
  • Alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • 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 Solubility447 g/lALOGPS
LogP-3.05ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified231.9 (87.3) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified323.8 (151.2) uMAdult (>18 years old)FemalePregnancy details
Associated Disorders and Diseases
Disease References
Pregnancy
  1. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: First-trimester metabolomic detection of late-onset preeclampsia. Am J Obstet Gynecol. 2013 Jan;208(1):58.e1-7. doi: 10.1016/j.ajog.2012.11.003. Epub 2012 Nov 13. [PubMed:23159745 ]
  2. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: Metabolomic analysis for first-trimester Down syndrome prediction. Am J Obstet Gynecol. 2013 May;208(5):371.e1-8. doi: 10.1016/j.ajog.2012.12.035. Epub 2013 Jan 8. [PubMed:23313728 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000557
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC01401
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlanine
METLIN IDNot Available
PubChem Compound602
PDB IDNot Available
ChEBI ID16449
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 ReferencesNot Available