1.0 2016-09-30 22:41:24 UTC 2020-04-22 15:06:46 UTC BMDB0001124 BMDB01124 Trehalose 6-phosphate alpha,Alpha'-trehalose 6-phosphate alpha-D-Glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphate) a,Alpha'-trehalose 6-phosphate a,Alpha'-trehalose 6-phosphoric acid alpha,Alpha'-trehalose 6-phosphoric acid Α,alpha'-trehalose 6-phosphate Α,alpha'-trehalose 6-phosphoric acid a-D-Glucopyranosyl a-D-glucopyranoside 6-(dihydrogen phosphate) a-D-Glucopyranosyl a-D-glucopyranoside 6-(dihydrogen phosphoric acid) alpha-D-Glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphoric acid) Α-D-glucopyranosyl α-D-glucopyranoside 6-(dihydrogen phosphate) Α-D-glucopyranosyl α-D-glucopyranoside 6-(dihydrogen phosphoric acid) Trehalose 6-phosphoric acid Trehalose-6-phosphate C12H23O14P 422.2764 422.082541956 {[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}phosphonic acid α,α'-trehalose 6-phosphate 4484-88-2 OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)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 LABSPYBHMPDTEL-LIZSDCNHSA-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 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 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 trehalose 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,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}phosphonic acid ChemAxon average_mass 422.2764 ChemAxon mono_mass 422.082541956 ChemAxon smiles OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C12H23O14P ChemAxon inchi InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)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 LABSPYBHMPDTEL-LIZSDCNHSA-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 28577 Specdb::MsMs 28578 Specdb::MsMs 28579 Specdb::MsMs 35135 Specdb::MsMs 35136 Specdb::MsMs 35137 Specdb::MsMs 438557 Specdb::MsMs 438558 Specdb::MsMs 438559 Specdb::MsMs 438560 Specdb::MsMs 438561 Specdb::MsMs 447139 Specdb::MsMs 447140 Specdb::MsMs 447141 Specdb::MsMs 447142 Specdb::MsMs 447143 Specdb::MsMs 447295 Specdb::MsMs 2226299 Specdb::MsMs 2228428 Specdb::MsMs 2420079 Specdb::MsMs 2420080 Specdb::MsMs 2420081 Specdb::MsMs 2545102 Specdb::MsMs 2545103 Specdb::MsMs 2545104 Specdb::NmrOneD 8702 Specdb::NmrOneD 8703 Specdb::NmrOneD 8704 Specdb::NmrOneD 8705 Specdb::NmrOneD 8706 Specdb::NmrOneD 8707 Specdb::NmrOneD 8708 Specdb::NmrOneD 8709 Specdb::NmrOneD 8710 Specdb::NmrOneD 8711 Specdb::NmrOneD 8712 Specdb::NmrOneD 8713 Specdb::NmrOneD 8714 Specdb::NmrOneD 8715 Specdb::NmrOneD 8716 Specdb::NmrOneD 8717 Specdb::NmrOneD 8718 Specdb::NmrOneD 8719 Specdb::NmrOneD 8720 Specdb::NmrOneD 8721 Specdb::CMs 25828 Specdb::CMs 32340 Specdb::CMs 37935 Specdb::CMs 99653 Specdb::CMs 146413 Specdb::CMs 153951 Specdb::CMs 153953 Specdb::CMs 153955 Specdb::CMs 153957 Specdb::CMs 153959 Specdb::CMs 153961 Specdb::CMs 153963 Specdb::CMs 153965 Specdb::CMs 153967 Specdb::CMs 153969 Specdb::CMs 153971 Specdb::CMs 153973 Specdb::CMs 153975 Specdb::CMs 153977 Specdb::CMs 153979 Specdb::CMs 153980 Specdb::CMs 153982 Specdb::CMs 153984 Specdb::CMs 153986 Specdb::CMs 153988 FDB022437 109086 C00689 18283 122336 DB02430 C00007451 TREHALOSE-6P 6019 MacDonald, Donald L.; Wong, Roger Y. K. Chemical synthesis of trehalose 6-phosphate. Biochimica et Biophysica Acta, General Subjects (1964), 86(2), 390-2.