heptosyl-Kdo2-lipid IVA (PAMDB120396)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120396
Identification
Name: heptosyl-Kdo2-lipid IVA
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C91H160N2O43P2
Average Molecular Weight: Not Available
Monoisotopic Molecular Weight: 2037.0339
InChI Key: MLJZTFUCNAYCPC-FABIGJLNSA-H
InChI:InChI=1S/C91H166N2O43P2/c1-5-9-13-17-21-25-29-33-37-41-56(97)45-67(105)92-71-83(128-69(107)47-58(99)43-39-35-31-27-23-19-15-11-7-3)74(110)65(126-86(71)136-138(121,122)123)54-124-85-72(93-68(106)46-57(98)42-38-34-30-26-22-18-14-10-6-2)84(129-70(108)48-59(100)44-40-36-32-28-24-20-16-12-8-4)82(135-137(118,119)120)66(127-85)55-125-90(88(114)115)50-64(132-91(89(116)117)49-60(101)73(109)79(133-91)62(103)52-95)81(80(134-90)63(104)53-96)131-87-77(113)75(111)76(112)78(130-87)61(102)51-94/h56-66,71-87,94-104,109-113H,5-55H2,1-4H3,(H,92,105)(H,93,106)(H,114,115)(H,116,117)(H2,118,119,120)(H2,121,122,123)/p-6/t56-,57-,58-,59-,60?,61+,62?,63-,64-,65-,66-,71-,72-,73?,74-,75+,76+,77+,78?,79?,80-,81-,82-,83-,84-,85-,86-,87?,90-,91?/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CCCCCCCCCCCC(O)CC(=O)NC5(C(OC(COC1(C(C(C(C(O1)COC4(C([O-])=O)(OC(C(O)CO)C(OC2(OC(C(CO)O)C(C(O)C2O)O))C(OC3(C([O-])=O)(OC(C(O)CO)C(O)C(O)C3))C4))OP([O-])([O-])=O)OC(CC(CCCCCCCCCCC)O)=O)NC(CC(CCCCCCCCCCC)O)=O))C(O)C(OC(=O)CC(O)CCCCCCCCCCC)5)OP([O-])(=O)[O-])
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct Parent Acylaminosugars
Alternative Parents
Substituents
  • Oligosaccharide phosphate
  • Oligosaccharide
  • Acylaminosugar
  • Saccharolipid
  • Hexose phosphate
  • Fatty acyl glycoside
  • N-acyl-alpha-hexosamine
  • C-glucuronide
  • Tetracarboxylic acid or derivatives
  • Alkyl glycoside
  • C-glycosyl compound
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Fatty acid ester
  • Ketal
  • Alkyl phosphate
  • Fatty amide
  • Pyran
  • Hydroxy acid
  • N-acyl-amine
  • Fatty acyl
  • Organic phosphoric acid derivative
  • Oxane
  • Phosphoric acid ester
  • Carboxamide group
  • Carboxylic acid ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Hydrocarbon derivative
  • Primary alcohol
  • Organonitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Organic nitrogen compound
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors
  • a small molecule (HEPTOSYL-KDO2-LIPID-IVA)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight2032.2 g/molPubChem
XLogP3-AA8.9 PubChem
Hydrogen Bond Donor Count18 PubChem
Hydrogen Bond Acceptor Count43 PubChem
Rotatable Bond Count72 PubChem
Exact Mass2030.987 g/molPubChem
Monoisotopic Mass2030.987 g/molPubChem
Topological Polar Surface Area743 A^2PubChem
Heavy Atom Count138 PubChem
Formal Charge-6 PubChem
Complexity3460 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count23 PubChem
Undefined Atom Stereocenter Count7 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
α-Kdo-(2->4)-α-Kdo-(2->6)-lipid IVA + ADP-L-glycero-beta-D-manno-heptose → Hydrogen ion + heptosyl-Kdo2-lipid IVA + ADP
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM46173409