1.0 2016-09-30 22:42:26 UTC 2020-04-22 15:07:05 UTC BMDB0001196 BMDB01196 N,N'-Diacetylchitobiosyldiphosphodolichol Chitobiosyldiphosphodolichol [(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-(carboxyamino)-4-hydroxy-6-{[hydroxy({[hydroxy({[(6E)-3,7,10-trimethylundeca-6,9-dien-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate C28H50N2O19P2 780.6461 780.248300452 [(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-(carboxyamino)-4-hydroxy-6-{[hydroxy({[hydroxy({[(6E)-3,7,10-trimethylundeca-6,9-dien-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamic acid (2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-(carboxyamino)-4-hydroxy-6-{[hydroxy({hydroxy[(6E)-3,7,10-trimethylundeca-6,9-dien-1-yl]oxyphosphoryl}oxy)phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-ylcarbamic acid OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(O)=O)[C@@H](O[C@@H]2CO)OP(=O)(O)OP(O)(=O)OCCC(C)CC\C=C(/C)CC=C(C)C)[C@H](NC(O)=O)[C@@H](O)[C@@H]1O InChI=1S/C28H50N2O19P2/c1-14(2)8-9-15(3)6-5-7-16(4)10-11-44-50(40,41)49-51(42,43)48-26-20(30-28(38)39)23(35)24(18(13-32)46-26)47-25-19(29-27(36)37)22(34)21(33)17(12-31)45-25/h6,8,16-26,29-35H,5,7,9-13H2,1-4H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)/b15-6+/t16?,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+/m1/s1 YBYNXPYEWMVKMB-HNLAPQKRSA-N belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Disaccharide phosphates Acetals Carbamic acids Carbonyl compounds Hydrocarbon derivatives Monoalkyl phosphates Monocyclic monoterpenoids O-glycosyl compounds Organic carbonic acids and derivatives Organic oxides Organic pyrophosphates Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl phosphate Carbamic acid Carbamic acid derivative Carbonic acid derivative Carbonyl group Disaccharide phosphate Glycosyl compound Hydrocarbon derivative Monoalkyl phosphate Monocyclic monoterpenoid Monoterpenoid O-glycosyl compound Organic nitrogen compound Organic oxide Organic phosphoric acid derivative Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Phosphoric acid ester Primary alcohol Secondary alcohol Aliphatic heteromonocyclic compounds Solid logp 0.38 ALOGPS logs -2.51 ALOGPS logp -0.014 ChemAxon pka_strongest_acidic 1.73 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac [(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-(carboxyamino)-4-hydroxy-6-{[hydroxy({[hydroxy({[(6E)-3,7,10-trimethylundeca-6,9-dien-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamic acid ChemAxon average_mass 780.6461 ChemAxon mono_mass 780.248300452 ChemAxon smiles OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(O)=O)[C@@H](O[C@@H]2CO)OP(=O)(O)OP(O)(=O)OCCC(C)CC\C=C(/C)CC=C(C)C)[C@H](NC(O)=O)[C@@H](O)[C@@H]1O ChemAxon formula C28H50N2O19P2 ChemAxon inchi InChI=1S/C28H50N2O19P2/c1-14(2)8-9-15(3)6-5-7-16(4)10-11-44-50(40,41)49-51(42,43)48-26-20(30-28(38)39)23(35)24(18(13-32)46-26)47-25-19(29-27(36)37)22(34)21(33)17(12-31)45-25/h6,8,16-26,29-35H,5,7,9-13H2,1-4H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)/b15-6+/t16?,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+/m1/s1 ChemAxon inchikey YBYNXPYEWMVKMB-HNLAPQKRSA-N ChemAxon polar_surface_area 329.79 ChemAxon refractivity 171.9 ChemAxon polarizability 74.02 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 16 ChemAxon donor_count 11 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 63031 Specdb::CMs 784951 Specdb::CMs 784952 Specdb::CMs 784953 Specdb::CMs 784954 Specdb::CMs 784955 Specdb::CMs 784956 Specdb::CMs 784957 Specdb::CMs 784958 Specdb::CMs 784959 Specdb::CMs 784960 Specdb::CMs 784961 Specdb::CMs 784962 Specdb::CMs 784963 Specdb::CMs 784964 Specdb::CMs 784965 Specdb::CMs 784966 Specdb::CMs 784967 Specdb::CMs 784968 Specdb::CMs 784969 Specdb::CMs 784970 Specdb::CMs 784971 Specdb::CMs 784972 Specdb::NmrOneD 146790 Specdb::NmrOneD 146791 Specdb::NmrOneD 146792 Specdb::NmrOneD 146793 Specdb::NmrOneD 146794 Specdb::NmrOneD 146795 Specdb::NmrOneD 146796 Specdb::NmrOneD 146797 Specdb::NmrOneD 146798 Specdb::NmrOneD 146799 Specdb::NmrOneD 146800 Specdb::NmrOneD 146801 Specdb::NmrOneD 146802 Specdb::NmrOneD 146803 Specdb::NmrOneD 146804 Specdb::NmrOneD 146805 Specdb::NmrOneD 146806 Specdb::NmrOneD 146807 Specdb::NmrOneD 146808 Specdb::NmrOneD 146809 Specdb::MsMs 320998 Specdb::MsMs 320999 Specdb::MsMs 321000 Specdb::MsMs 368509 Specdb::MsMs 368510 Specdb::MsMs 368511 Specdb::MsMs 2803048 Specdb::MsMs 2803049 Specdb::MsMs 2803050 Specdb::MsMs 2879240 Specdb::MsMs 2879241 Specdb::MsMs 2879242 C04537 FDB022482 17216085 22833564 1809476