1.0 2016-10-03 18:34:44 UTC 2020-04-22 15:49:13 UTC BMDB0012237 BMDB12237 Inositol-P-ceramide IPC N-[3,4-Dihydroxy-1-({hydroxy[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphoryl}oxy)octadecan-2-yl]-2-hydroxyhexacosanimidate C50H100NO13P 954.3017 953.693228803 {[3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy}[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphinic acid [3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphinic acid CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62) PMXMKGYRVPAIJJ-UHFFFAOYSA-N belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group. Organic compounds Lipids and lipid-like molecules Sphingolipids Phosphosphingolipids Phosphosphingolipids Carbonyl compounds Cyclohexanols Dialkyl phosphates Hydrocarbon derivatives Inositol phosphates Monosaccharides N-acyl amines Organic oxides Organonitrogen compounds Organopnictogen compounds Phosphoethanolamines Polyols Secondary carboxylic acid amides Alcohol Aliphatic homomonocyclic compound Alkyl phosphate Carbonyl group Carboxamide group Carboxylic acid derivative Cyclic alcohol Cyclitol or derivatives Cyclohexanol Dialkyl phosphate Fatty acyl Fatty amide Hydrocarbon derivative Inositol phosphate Monosaccharide N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphoethanolamine Phosphoric acid ester Polyol Secondary alcohol Secondary carboxylic acid amide Sphingoid-1-phosphate or derivatives Aliphatic homomonocyclic compounds Solid logp 7.12 ALOGPS logs -6.05 ALOGPS logp 10.56 ChemAxon pka_strongest_acidic 1.84 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac {[3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy}[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphinic acid ChemAxon average_mass 954.3017 ChemAxon mono_mass 953.693228803 ChemAxon smiles CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC ChemAxon formula C50H100NO13P ChemAxon inchi InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62) ChemAxon inchikey PMXMKGYRVPAIJJ-UHFFFAOYSA-N ChemAxon polar_surface_area 246.7 ChemAxon refractivity 256.55 ChemAxon polarizability 117.06 ChemAxon rotatable_bond_count 45 ChemAxon acceptor_count 11 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 2835435 Specdb::MsMs 2835436 Specdb::MsMs 2835437 Specdb::MsMs 2872889 Specdb::MsMs 2872890 Specdb::MsMs 2872891 FDB028880 24765754 25245972 IPC