Kdo2-(palmitoleoyl)-lipid IVA (PAMDB110362)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110362
Identification
Name: Kdo2-(palmitoleoyl)-lipid IVA
Description:A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl)-lipid IVA; major species at pH 7.3.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C100H176N2O38P2
Average Molecular Weight: 2076.4
Monoisotopic Molecular Weight: 2081.1845825124
InChI Key: GUGOELZTMNFFOJ-CKEDUGAESA-H
InChI: InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-6/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99+,100-/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CCCCCCC=CCCCCCCCC(OC(CCCCCCCCCCC)CC(=O)NC4(C(OCC1(OC(OP([O-])([O-])=O)C(NC(CC(O)CCCCCCCCCCC)=O)C(OC(CC(O)CCCCCCCCCCC)=O)C(O)1))OC(COC3(C([O-])=O)(O[CH](C(CO)O)C(O)C(OC2(C([O-])=O)(O[CH](C(CO)O)C(O)C(O)C2))C3))C(C4OC(CC(O)CCCCCCCCCCC)=O)OP([O-])([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
  • Pentacarboxylic acid or derivatives
  • N-acyl-alpha-hexosamine
  • C-glucuronide
  • C-glycosyl compound
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Ketal
  • Fatty acid ester
  • Fatty amide
  • Fatty acyl
  • Hydroxy acid
  • N-acyl-amine
  • Alkyl phosphate
  • Organic phosphoric acid derivative
  • Oxane
  • Pyran
  • Phosphoric acid ester
  • Carboxamide group
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Carboxylic acid
  • Oxacycle
  • Acetal
  • Primary alcohol
  • Organopnictogen compound
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors
  • a small molecule (KDO2-PALMITOLEOYL-LIPID-IVA)
Physical Properties
State: Not Available
Charge:-6
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight2076.432 g/molPubChem
XLogP3-AA18.1 PubChem
Hydrogen Bond Donor Count13 PubChem
Hydrogen Bond Acceptor Count38 PubChem
Rotatable Bond Count83 PubChem
Exact Mass2076.141 g/molPubChem
Monoisotopic Mass2075.138 g/molPubChem
Topological Polar Surface Area649 A^2PubChem
Heavy Atom Count142 PubChem
Formal Charge-6 PubChem
Complexity3500 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count24 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count1 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
ChEBI61520
PubChem25246183