1.0 2020-05-06 19:45:38 UTC 2020-05-07 14:45:36 UTC BMDB0109753 Sucrose-6-Phosphate 6-O-Phosphonosucrose 6-Phosphosucrose alpha-D-Glucopyranosyl-(12)-beta-D-fructofuranoside 6-phosphate beta-D-Fructofuranosyl-(12)-alpha-D-glucopyranoside 6-phosphate beta-D-Fructofuranosyl-6-O-phosphono-alpha-D-glucopyranoside Sucrose 6-phosphate a-D-Glucopyranosyl-(12)-b-D-fructofuranoside 6-phosphate a-D-Glucopyranosyl-(12)-b-D-fructofuranoside 6-phosphoric acid alpha-D-Glucopyranosyl-(12)-beta-D-fructofuranoside 6-phosphoric acid Α-D-glucopyranosyl-(12)-β-D-fructofuranoside 6-phosphate Α-D-glucopyranosyl-(12)-β-D-fructofuranoside 6-phosphoric acid b-D-Fructofuranosyl-(12)-a-D-glucopyranoside 6-phosphate b-D-Fructofuranosyl-(12)-a-D-glucopyranoside 6-phosphoric acid beta-D-Fructofuranosyl-(12)-alpha-D-glucopyranoside 6-phosphoric acid Β-D-fructofuranosyl-(12)-α-D-glucopyranoside 6-phosphate Β-D-fructofuranosyl-(12)-α-D-glucopyranoside 6-phosphoric acid b-D-Fructofuranosyl-6-O-phosphono-a-D-glucopyranoside Β-D-fructofuranosyl-6-O-phosphono-α-D-glucopyranoside Sucrose 6-phosphoric acid Sucrose-6-phosphoric acid C12H23O14P 422.2764 422.082541956 {[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}phosphonic acid sucrose-6-phosphate 22372-29-8 OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 WQQSIXKPRAUZJL-UGDNZRGBSA-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 C-glycosyl compounds Hydrocarbon derivatives Ketals Monoalkyl phosphates O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl phosphate C-glycosyl compound Disaccharide phosphate Glycosyl compound Hydrocarbon derivative Ketal Monoalkyl phosphate O-glycosyl compound Organic oxide Organic phosphoric acid derivative Organoheterocyclic compound Oxacycle Oxane Phosphoric acid ester Polyol Primary alcohol Secondary alcohol Tetrahydrofuran Aliphatic heteromonocyclic compounds logp -2.75 ALOGPS logs -1.03 ALOGPS logp -4.7 ChemAxon pka_strongest_acidic 1.22 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac {[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}phosphonic acid ChemAxon average_mass 422.2764 ChemAxon mono_mass 422.082541956 ChemAxon smiles OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O ChemAxon formula C12H23O14P ChemAxon inchi InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 ChemAxon inchikey WQQSIXKPRAUZJL-UGDNZRGBSA-N ChemAxon polar_surface_area 236.06 ChemAxon refractivity 79.65 ChemAxon polarizability 35.66 ChemAxon rotatable_bond_count 7 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::CMs 1083476 Specdb::MsMs 24797 Specdb::MsMs 24798 Specdb::MsMs 24799 Specdb::MsMs 31355 Specdb::MsMs 31356 Specdb::MsMs 31357 Specdb::MsMs 3597854 Specdb::MsMs 3597855 Specdb::MsMs 3597856 Specdb::MsMs 3597857 Specdb::MsMs 3597858 Specdb::MsMs 3597859 Specdb::NmrOneD 294735 Specdb::NmrOneD 294736 Specdb::NmrOneD 294737 Specdb::NmrOneD 294738 Specdb::NmrOneD 294739 Specdb::NmrOneD 294740 Specdb::NmrOneD 294741 Specdb::NmrOneD 294742 Specdb::NmrOneD 294743 Specdb::NmrOneD 294744 Specdb::NmrOneD 294745 Specdb::NmrOneD 294746 Specdb::NmrOneD 294747 Specdb::NmrOneD 294748 Specdb::NmrOneD 294749 Specdb::NmrOneD 294750 Specdb::NmrOneD 294751 Specdb::NmrOneD 294752 Specdb::NmrOneD 294753 Specdb::NmrOneD 294754 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 FDB001612 559141 C16688 131603 C00007452 CPD-15716