CMP-3-deoxy-α-D-manno-octulosonate (PAMDB110523)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110523
Identification
Name: CMP-3-deoxy-α-D-manno-octulosonate
Description:A CMP-sugar having 3-deoxy-α-D-manno-octulosonic acid as the sugar component.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • CMP-2-dehydro-3-deoxy-D-octonate
  • CMP-Kdo
  • CMP-α-Kdo
  • CMP-ketodeoxyoctonate
Chemical Formula: C17H24N3O15P
Average Molecular Weight: 541.36
Monoisotopic Molecular Weight: 543.1101536917
InChI Key: YWWJKULNWGRYAS-XKKDATLGSA-L
InChI: InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-2/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1
CAS number: Not Available
IUPAC Name:cytidine 5'-[(3-deoxy-α-D-manno-oct-2-ulopyranosonyl) hydrogen phosphate]
Traditional IUPAC Name: Not Available
SMILES:C(O)C(O)[CH]3(OC(C([O-])=O)(OP(OCC1(C(O)C(O)C(O1)N2(C(N=C(N)C=C2)=O)))([O-])=O)CC(C3O)O)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.
Kingdom Organic compounds
Super ClassNucleosides, nucleotides, and analogues
Class Pyrimidine nucleotides
Sub ClassPyrimidine nucleotide sugars
Direct Parent Pyrimidine nucleotide sugars
Alternative Parents
Substituents
  • Pyrimidine nucleotide sugar
  • Pyrimidine ribonucleoside monophosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • C-glucuronide
  • C-glycosyl compound
  • N-glycosyl compound
  • Glycosyl compound
  • Monosaccharide phosphate
  • Aminopyrimidine
  • Pyrimidone
  • Dialkyl phosphate
  • Monosaccharide
  • Organic phosphoric acid derivative
  • Imidolactam
  • Alkyl phosphate
  • Phosphoric acid ester
  • Oxane
  • Pyrimidine
  • Hydropyrimidine
  • Pyran
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Amino acid or derivatives
  • Amino acid
  • Secondary alcohol
  • Azacycle
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alcohol
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary alcohol
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic anion
  • Aromatic heteromonocyclic compound
Molecular Framework Aromatic heteromonocyclic compounds
External Descriptors
  • a purine ribonucleoside, a base derivative (CMP-KDO)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight541.359 g/molPubChem
XLogP3-AA-5.6 PubChem
Hydrogen Bond Donor Count7 PubChem
Hydrogen Bond Acceptor Count15 PubChem
Rotatable Bond Count8 PubChem
Exact Mass541.095 g/molPubChem
Monoisotopic Mass541.095 g/molPubChem
Topological Polar Surface Area297 A^2PubChem
Heavy Atom Count36 PubChem
Formal Charge-2 PubChem
Complexity950 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count7 PubChem
Undefined Atom Stereocenter Count2 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
ChEBI18014
IAF12601450191
KEGGC04121
PubChem25245873