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Record Information
Version	2.0
Creation Date	2015-06-08 15:38:52 -0600
Update Date	2015-08-05 16:22:05 -0600
Secondary Accession Numbers	ECMDB23873
Identification
Name:	Phospholipid olefinic fatty acid
Description	Any fatty acid containing at least one C=C double bond
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa74cde3c> Close
Synonyms:	(1,3,5/2,4,6)-6-aminocyclohexane-1,2,3,4,5-pentol (1R,2S,3R,4R,5S,6S)-6-Aminocyclohexane-1,2,3,4,5-pentol scyllo-Inosamine
Chemical Formula:	C6H13NO5
Weight:	Average: 179.172 Monoisotopic: 179.079372523
InChI Key:	JXAOTICXQLILTC-CDRYSYESSA-N
InChI:	InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/t1-,2-,3+,4+,5-,6-
CAS number:	Not Available
IUPAC Name:	(1R,2S,3r,4R,5S,6s)-6-aminocyclohexane-1,2,3,4,5-pentol
Traditional IUPAC Name:	scyllo-inosamine
SMILES:	N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as aminocyclitols. These are cyclitols with at least one hydroxyl group replace by an amino group.
Kingdom	Organic compounds
Super Class	Organic oxygen compounds
Class	Organooxygen compounds
Sub Class	Alcohols and polyols
Direct Parent	Aminocyclitols
Alternative Parents	Cyclohexylamines Cyclohexanols 1,2-aminoalcohols Polyols Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
Substituents	Aminocyclitol Cyclohexylamine Cyclohexanol Secondary alcohol 1,2-aminoalcohol Polyol Organic nitrogen compound Organopnictogen compound Hydrocarbon derivative Primary amine Organonitrogen compound Primary aliphatic amine Amine Aliphatic homomonocyclic compound
Molecular Framework	Aliphatic homomonocyclic compounds
External Descriptors	amino cyclitol (CHEBI:16181 )
Physical Properties
State:	Not Available
Charge:	1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 400 g/L ALOGPS logP -2.7 ALOGPS logP -3.9 ChemAxon logS 0.35 ALOGPS pKa (Strongest Acidic) 12.5 ChemAxon pKa (Strongest Basic) 8.29 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 6 ChemAxon Hydrogen Donor Count 6 ChemAxon Polar Surface Area 127.17 Ų ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 37.43 m³·mol⁻¹ ChemAxon Polarizability 16.54 ų ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	S-Adenosylmethionine + Phospholipid olefinic fatty acid <> S-Adenosylhomocysteine + Phospholipid cyclopropane fatty acid
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_6_4) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-001i-0900000000-393f63884d842299b5fe View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-01q9-1900000000-59c8e90807d207643c4f View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0btc-9200000000-6d3e20a6befa2d480798 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-004i-2900000000-c44d409e404d8f0f57ec View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-004i-6900000000-48d61be2399f7c9d3107 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0a6r-9100000000-9135b0fcf0f2b38bcfc1 View in MoNA MS Mass Spectrum (Electron Ionization) Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 16181 HMDB ID Not Available Pubchem Compound ID Not Available Kegg ID C01229 ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available