1.0 2016-09-30 23:25:58 UTC 2020-04-22 15:18:34 UTC BMDB0006789 BMDB06789 Lactose 6-phosphate 4-O-(6-O-Phosphono-beta-D-galactopyranosyl)-D-glucopyranose 4-O-(6-O-Phosphono-b-D-galactopyranosyl)-D-glucopyranose 4-O-(6-O-Phosphono-β-D-galactopyranosyl)-D-glucopyranose Lactose 6-phosphoric acid Lactose 6'-phosphate Lactose 6'-phosphoric acid Lactose 6-phosphate C12H23O14P 422.2764 422.082541956 {[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}phosphonic acid lactose 6-phosphate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 ITPHOIFCAFNCLL-QKKXKWKRSA-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 Hemiacetals Hydrocarbon derivatives Monoalkyl phosphates O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl phosphate Disaccharide phosphate Glycosyl compound Hemiacetal Hydrocarbon derivative Monoalkyl phosphate O-glycosyl compound Organic oxide Organic phosphoric acid derivative Organoheterocyclic compound Oxacycle Oxane Phosphoric acid ester Polyol Primary alcohol Secondary alcohol Aliphatic heteromonocyclic compounds lactose phosphate Solid logp -2.42 ALOGPS logs -1.02 ALOGPS logp -4.8 ChemAxon pka_strongest_acidic 1.22 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac {[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}phosphonic acid ChemAxon average_mass 422.2764 ChemAxon mono_mass 422.082541956 ChemAxon smiles OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O ChemAxon formula C12H23O14P ChemAxon inchi InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 ChemAxon inchikey ITPHOIFCAFNCLL-QKKXKWKRSA-N ChemAxon polar_surface_area 236.06 ChemAxon refractivity 79.21 ChemAxon polarizability 35.55 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 13 ChemAxon donor_count 9 ChemAxon physiological_charge -2 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::MsMs 301984 Specdb::MsMs 301985 Specdb::MsMs 301986 Specdb::MsMs 344602 Specdb::MsMs 344603 Specdb::MsMs 344604 Specdb::MsMs 2468350 Specdb::MsMs 2468351 Specdb::MsMs 2468352 Specdb::MsMs 2497766 Specdb::MsMs 2497767 Specdb::MsMs 2497768 Specdb::NmrOneD 88632 Specdb::NmrOneD 88633 Specdb::NmrOneD 88634 Specdb::NmrOneD 88635 Specdb::NmrOneD 88636 Specdb::NmrOneD 88637 Specdb::NmrOneD 88638 Specdb::NmrOneD 88639 Specdb::NmrOneD 88640 Specdb::NmrOneD 88641 Specdb::NmrOneD 88642 Specdb::NmrOneD 88643 Specdb::NmrOneD 88644 Specdb::NmrOneD 88645 Specdb::NmrOneD 88646 Specdb::NmrOneD 88647 Specdb::NmrOneD 88648 Specdb::NmrOneD 88649 Specdb::NmrOneD 88650 Specdb::NmrOneD 88651 Specdb::CMs 16255 Specdb::CMs 39086 Specdb::CMs 154006 Specdb::CMs 154008 Specdb::CMs 154011 Specdb::CMs 154012 Specdb::CMs 154015 Specdb::CMs 154017 Specdb::CMs 154019 Specdb::CMs 154021 Specdb::CMs 154023 Specdb::CMs 154025 Specdb::CMs 154027 Specdb::CMs 154029 Specdb::CMs 154030 Specdb::CMs 154033 Specdb::CMs 154035 Specdb::CMs 154037 Specdb::CMs 154039 Specdb::CMs 154041 Specdb::CMs 154043 Specdb::CMs 154044 Specdb::CMs 154046 Specdb::CMs 154048 Specdb::CMs 154050 FDB024078 389535 28339 440654 C05396 CPD-15973