streptomycin 3''-phosphate (PAMDB110018)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110018
Identification
Name: streptomycin 3''-phosphate
Description:Conjugate acid of streptomycin 3''-phosphate.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C21H41N7O15P
Average Molecular Weight: 662.57
Monoisotopic Molecular Weight: 664.2554752582
InChI Key: BFUAJTIVTIKBSB-GOUKQLAUSA-O
InChI: InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1
CAS number: Not Available
IUPAC Name:[2-deoxy-2-(methylazaniumyl)-3-O-phosphonato-α-L-glucopyranosyl]-(1→2)-[5-deoxy-3-C-formyl-α-L-lyxofuranosyl]-(1→4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidinium}
Traditional IUPAC Name: Not Available
SMILES:CC1(OC(C(C1(C=O)O)OC2(C(C(C(C(O2)CO)O)OP(=O)([O-])[O-])[N+]C))OC3(C(C(C(C(C3O)O)NC(N)=[N+])O)NC(N)=[N+]))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as streptamine aminoglycosides. These are aminoglycosides containing the aminocyclitol the streptamine (1,3-diaminocyclohexane-2,4,5,6-tetrol) core.
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct Parent Streptamine aminoglycosides
Alternative Parents
Substituents
  • Streptamine aminoglycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Cyclohexanol
  • Cyclitol or derivatives
  • Monosaccharide
  • Organic phosphoric acid derivative
  • Oxane
  • Alkyl phosphate
  • Phosphoric acid ester
  • Cyclic alcohol
  • Tetrahydrofuran
  • Tertiary alcohol
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Alcohol
  • Organic oxide
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Primary alcohol
  • Aldehyde
  • Organic cation
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors
  • a small molecule (CPD-512)
Physical Properties
State: Not Available
Charge:+1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer25203716 PubChem
Molecular Weight662.567 g/molPubChem
XLogP3-AA-11.5 PubChem
Hydrogen Bond Donor Count13 PubChem
Hydrogen Bond Acceptor Count15 PubChem
Rotatable Bond Count10 PubChem
Exact Mass662.24 g/molPubChem
Monoisotopic Mass662.24 g/molPubChem
Topological Polar Surface Area396 A^2PubChem
Heavy Atom Count44 PubChem
Formal Charge1 PubChem
Complexity1100 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count15 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    ChEBI57482
    KEGGC03731
    PubChem25203716