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Showing metabocard for Daunosamine (HMDB0250880)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:02:05 UTC
Update Date2021-09-26 23:02:35 UTC
HMDB IDHMDB0250880
Secondary Accession NumbersNone
Metabolite Identification
Common NameDaunosamine
DescriptionDaunosamine belongs to the class of organic compounds known as 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom. Based on a literature review a significant number of articles have been published on Daunosamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Daunosamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Daunosamine 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 HMDB0250880 (Daunosamine)

  Mrv1652309112110022D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
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3D MOL for HMDB0250880 (Daunosamine)

HMDB0250880
     RDKit          3D
Daunosamine
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.6782    0.1735   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -0.0997   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -1.3574   -1.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    0.0798    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    1.3937    1.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446   -0.2558    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -1.6006    0.3235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    0.7551   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012    0.4764   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -0.4626    0.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    1.2615   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773   -0.3320   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -0.2286    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342    0.6508   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -1.5326   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -0.5667    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    1.9543    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -0.1383    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -1.6255   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399   -2.2111    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    0.8461   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    1.7482    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908    1.0714   -0.7670 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  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
M  END
Download

3D SDF for HMDB0250880 (Daunosamine)

  Mrv1652309112110022D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250880

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3

> <INCHI_KEY>
WPJRFCZKZXBUNI-UHFFFAOYSA-N

> <FORMULA>
C6H13NO3

> <MOLECULAR_WEIGHT>
147.174

> <EXACT_MASS>
147.089543283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
14.903363178722069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-4,5-dihydroxyhexanal

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-1.9131739323333337

> <ALOGPS_LOGS>
0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.072456133287726

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.532724028070355

> <JCHEM_PKA_STRONGEST_BASIC>
8.961072632929515

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
36.1212

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-4,5-dihydroxyhexanal

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250880 (Daunosamine)

HMDB0250880
     RDKit          3D
Daunosamine
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.6782    0.1735   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -0.0997   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -1.3574   -1.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    0.0798    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    1.3937    1.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446   -0.2558    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -1.6006    0.3235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    0.7551   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012    0.4764   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -0.4626    0.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    1.2615   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773   -0.3320   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -0.2286    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342    0.6508   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -1.5326   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -0.5667    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    1.9543    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -0.1383    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -1.6255   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399   -2.2111    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    0.8461   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    1.7482    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908    1.0714   -0.7670 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  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0250880 (Daunosamine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       7.287   1.127   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    3                                                            
CONECT   10    2                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0250880 (Daunosamine)

COMPND    HMDB0250880
HETATM    1  C1  UNL     1       2.678   0.174  -0.361  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.186  -0.100  -0.556  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.064  -1.357  -1.093  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.529   0.080   0.767  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.732   1.394   1.188  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.945  -0.256   0.754  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.171  -1.601   0.323  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.637   0.755  -0.137  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.101   0.476  -0.191  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.558  -0.463   0.438  1.00  0.00           O  
HETATM   11  H1  UNL     1       2.798   1.261  -0.364  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.277  -0.332  -1.144  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.926  -0.229   0.643  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.834   0.651  -1.293  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.869  -1.533  -1.644  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.016  -0.567   1.530  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.978   1.954   0.420  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.388  -0.138   1.763  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.236  -1.625  -0.717  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.340  -2.211   0.576  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.190   0.846  -1.129  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.528   1.748   0.371  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.791   1.071  -0.767  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    3   15
CONECT    4    5    6   16
CONECT    5   17
CONECT    6    7    8   18
CONECT    7   19   20
CONECT    8    9   21   22
CONECT    9   10   10   23
END
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SMILES for HMDB0250880 (Daunosamine)

CC(O)C(O)C(N)CC=O
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INCHI for HMDB0250880 (Daunosamine)

InChI=1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Daunosamine hydrochlorideHMDB
6,6,6-Trifluoro-L-daunosamineHMDB
AcosamineMeSH
6,6,6-Trifluoro-L-acosamineMeSH
Chemical FormulaC6H13NO3
Average Molecular Weight147.174
Monoisotopic Molecular Weight147.089543283
IUPAC Name3-amino-4,5-dihydroxyhexanal
Traditional Name3-amino-4,5-dihydroxyhexanal
CAS Registry NumberNot Available
SMILES
CC(O)C(O)C(N)CC=O
InChI Identifier
InChI=1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3
InChI KeyWPJRFCZKZXBUNI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent1,3-aminoalcohols
Alternative Parents
Substituents
  • 1,3-aminoalcohol
  • Alpha-hydrogen aldehyde
  • 1,2-aminoalcohol
  • 1,2-diol
  • Secondary alcohol
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Aldehyde
  • Alcohol
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
Predicted Chromatographic Properties
Spectra
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 IDNot Available
Chemspider ID370989
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDaunosamine
METLIN IDNot Available
PubChem Compound419075
PDB IDNot Available
ChEBI IDNot Available
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 ]