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Human Metabolome Database Version 3.5

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Showing metabocard for 2-(acetylamino)-1,5-anhydro-2-deoxy-4-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol (HMDB02282)

Record Information
Version 3.5
Creation Date 2006-05-22 08:17:46 -0600
Update Date 2013-02-08 17:11:41 -0700
HMDB ID HMDB02282
Secondary Accession Numbers None
Metabolite Identification
Common Name 2-(acetylamino)-1,5-anhydro-2-deoxy-4-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol
Description 2-(acetylamino)-1,5-anhydro-2-deoxy-4-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol is a natural oligosaccharide of human milk identified with an Mass-Spectrometry fragment spectral library (PMID: 16194087 Link_out).
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
    Chemical Formula C14H23NO10
    Average Molecular Weight 365.3331
    Monoisotopic Molecular Weight 365.132195961
    IUPAC Name N-[(2R,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-yl]acetamide
    Traditional IUPAC Name N-[(4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-yl]acetamide
    CAS Registry Number 868264-13-5
    SMILES [H][C@@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)OC=C(NC(C)=O)[C@H]1O
    InChI Identifier InChI=1S/C14H23NO10/c1-5(18)15-6-4-23-8(3-17)13(9(6)19)25-14-12(22)11(21)10(20)7(2-16)24-14/h4,7-14,16-17,19-22H,2-3H2,1H3,(H,15,18)/t7-,8-,9-,10+,11+,12-,13-,14+/m1/s1
    InChI Key MIDRXTGJGROJRO-JFXDCXPESA-N
    Chemical Taxonomy
    Kingdom Organic Compounds
    Super Class Carbohydrates and Carbohydrate Conjugates
    Class Glycosyl Compounds
    Sub Class N/A
    Other Descriptors
    • Aliphatic Heteropolycyclic Compounds
    • Hexoses
    • O-glycosyl Compounds
    Substituents
    • 1,2 Diol
    • Acetal
    • Carboxamide Group
    • Oxane
    • Primary Alcohol
    • Secondary Alcohol
    • Secondary Carboxylic Acid Amide
    Direct Parent Glycosyl Compounds
    Ontology
    Status Expected and Not Quantified
    Origin
    • Endogenous
    Biofunction Not Available
    Application Not Available
    Cellular locations Not Available
    Physical Properties
    State Solid
    Experimental 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
    Predicted Properties
    Property Value Source
    Water Solubility 131 g/L ALOGPS
    LogP -2.22 ALOGPS
    LogP -4.9 ChemAxon
    LogS -0.45 ALOGPS
    pKa (strongest acidic) 12.13 ChemAxon
    pKa (strongest basic) -3 ChemAxon
    Hydrogen Acceptor Count 10 ChemAxon
    Hydrogen Donor Count 7 ChemAxon
    Polar Surface Area 178.17 A2 ChemAxon
    Rotatable Bond Count 5 ChemAxon
    Refractivity 79.19 ChemAxon
    Polarizability 34.19 ChemAxon
    Formal Charge 0 ChemAxon
    Physiological Charge 0 ChemAxon
    Spectra
    Not Available
    Biological Properties
    Cellular Locations Not Available
    Biofluid Locations Not Available
    Tissue Location Not Available
    Pathways Not Available
    Normal Concentrations
    Not Available
    Abnormal Concentrations
    Not Available
    Associated Disorders and Diseases
    Disease References None
    Associated OMIM IDs None
    DrugBank ID Not Available
    Phenol Explorer Compound ID Not Available
    Phenol Explorer Metabolite ID Not Available
    FoodDB ID FDB022945
    KNApSAcK ID Not Available
    Chemspider ID 17216182 Link_out
    KEGG Compound ID Not Available
    BioCyc ID Not Available
    BiGG ID Not Available
    Wikipedia Link Not Available
    NuGOwiki Link HMDB02282 Link_out
    Metagene Link HMDB02282 Link_out
    METLIN ID Not Available
    PubChem Compound 22833593 Link_out
    PDB ID Not Available
    ChEBI ID Not Available
    References
    Synthesis Reference Not Available
    Material Safety Data Sheet (MSDS) Not Available
    General References Not Available