 | | T6D | | Name: | alpha-D-glucopyranosyl 6-O-decanoyl-alpha-D-glucopyranoside | | Formula: | C22 H40 O12 | | SMILES: | C1(C(C(O)C(C(O1)COC(CCCCCCCCC)=O)O)O)OC2C(C(C(C(CO)O2)O)O)O | | InChi: | InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-14(24)31-11-13-16(26)18(28)20(30)22(33-13)34-21-19(29)17(27)15(25)12(10-23)32-21/h12-13,15-23,25-30H,2-11H2,1H3/t12-,13-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1 | | Synonyms: | trehalose 6-decanoate | | Definition date: | 2018-10-02 | | Last modified: | 2020-07-17 | | Release date: | 2019-09-18 | | Identifier: | alpha-D-glucopyranosyl 6-O-decanoyl-alpha-D-glucopyranoside |
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 | | XYT | | Name: | Cellobiose-6-phosphate | | Formula: | C12 H23 O14 P | | SMILES: | OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O | | 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 | | Definition date: | 2017-07-25 | | Last modified: | 2020-07-17 | | Release date: | 2017-10-18 | | Identifier: | [(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate |
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 | | SRJ | | Name: | (3~{S})-2-(cyclopropylmethyl)-3-[(~{S})-oxidanyl(phenyl)methyl]-2-azabicyclo[2.2.2]octan-4-ol | | Formula: | C18 H25 N O2 | | SMILES: | O[CH]([CH]1N(CC2CC2)C3CCC1(O)CC3)c4ccccc4 | | InChi: | InChI=1S/C18H25NO2/c20-16(14-4-2-1-3-5-14)17-18(21)10-8-15(9-11-18)19(17)12-13-6-7-13/h1-5,13,15-17,20-21H,6-12H2/t15-,16-,17-,18-/m0/s1 | | Definition date: | 2020-03-11 | | Last modified: | 2020-07-17 | | Release date: | 2020-07-22 | | Identifier: | (3~{S})-2-(cyclopropylmethyl)-3-[(~{S})-oxidanyl(phenyl)methyl]-2-azabicyclo[2.2.2]octan-4-ol |
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 | | SCR | | Name: | SUCROSE OCTASULFATE | | Formula: | C12 H22 O35 S8 | | SMILES: | O=S(=O)(O)OC1C(OC(COS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O)OC2(OC(C(OS(=O)(=O)O)C2OS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O | | InChi: | InChI=1S/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2020-07-17 | | Identifier: | 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranosyl 2,3,4,6-tetra-O-sulfo-alpha-D-glucopyranoside |
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 | | T6P | | Name: | Trehalose-6-phosphate | | Formula: | C12 H23 O14 P | | SMILES: | O=P(O)(O)OCC2OC(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C2O | | 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 | | Synonyms: | 6-O-phosphono-alpha-D-glucopyranosyl alpha-D-glucopyranoside | | Definition date: | 1999-08-20 | | Last modified: | 2020-07-17 | | Identifier: | 6-O-phosphono-alpha-D-glucopyranosyl alpha-D-glucopyranoside |
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 | | RY7 | | Name: | 4,6-dideoxy-4-{[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranose | | Formula: | C13 H25 N O8 | | SMILES: | C1(CC(C(C(C1O)O)O)CO)NC2C(C(C(O)OC2C)O)O | | InChi: | InChI=1S/C13H25NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h4-21H,2-3H2,1H3/t4-,5-,6+,7-,8-,9+,10+,11+,12-,13+/m1/s1 | | Definition date: | 2020-03-02 | | Last modified: | 2020-07-17 | | Release date: | 2020-07-29 | | Identifier: | 4,6-dideoxy-4-{[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranose |
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 | | TM5 | | Name: | THIO-MALTOPENTAOSE | | Formula: | C30 H52 O23 S3 | | SMILES: | S(C2C(OC(OC1C(O)C(O)C(S)OC1CO)C(O)C2O)CO)C5OC(C(OC4OC(CO)C(SC3OC(CO)C(O)C(O)C3O)C(O)C4O)C(O)C5O)CO | | InChi: | InChI=1S/C30H52O23S3/c31-1-6-11(36)12(37)20(45)29(50-6)55-24-9(4-34)48-27(18(43)15(24)40)53-23-8(3-33)51-30(21(46)14(23)39)56-25-10(5-35)47-26(17(42)16(25)41)52-22-7(2-32)49-28(54)19(44)13(22)38/h6-46,54H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2020-07-17 | | Identifier: | alpha-D-glucopyranosyl-(1->4)-4-thio-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-4-thio-alpha-D-glucopyranosyl-(1->4)-1-thio-alpha-D-glucopyranose |
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 | | TM6 | | Name: | THIO-MALTOHEXAOSE | | Formula: | C36 H62 O28 S3 | | SMILES: | S(C3C(OC(OC2C(O)C(O)C(SC1C(O)C(O)C(O)OC1CO)OC2CO)C(O)C3O)CO)C6OC(C(OC5OC(CO)C(SC4OC(CO)C(O)C(O)C4O)C(O)C5O)C(O)C6O)CO | | InChi: | InChI=1S/C36H62O28S3/c37-1-7-13(43)14(44)23(53)34(60-7)66-29-11(5-41)58-32(21(51)18(29)48)64-27-9(3-39)62-36(25(55)16(27)46)67-30-12(6-42)59-33(22(52)19(30)49)63-26-8(2-38)61-35(24(54)15(26)45)65-28-10(4-40)57-31(56)20(50)17(28)47/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2020-07-17 | | Identifier: | alpha-D-glucopyranosyl-(1->4)-4-thio-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-4-thio-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-4-thio-alpha-D-glucopyranose |
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 | | YX0 | | Name: | [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl alpha-L-fucopyranoside | | Formula: | C12 H19 N O7 | | SMILES: | O(CC=1ONC(=C(O)C)C=1)C2OC(C(O)C(O)C2O)C | | InChi: | InChI=1S/C12H19NO7/c1-5(14)8-3-7(20-13-8)4-18-12-11(17)10(16)9(15)6(2)19-12/h3,6,9-17H,4H2,1-2H3/b8-5+/t6-,9+,10+,11-,12+/m0/s1 | | Synonyms: | [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl 6-deoxy-alpha-L-galactopyranoside | | Definition date: | 2008-05-22 | | Last modified: | 2020-07-17 | | Identifier: | [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl 6-deoxy-alpha-L-galactopyranoside |
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 | | YX1 | | Name: | 2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-glucopyranose | | Formula: | C8 H17 N3 O7 | | SMILES: | O=C(NC1C(O)C(O)C(OC1O)CO)N(NO)C | | InChi: | InChI=1S/C8H17N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,10,12-15,17H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7-/m1/s1 | | Synonyms: | 2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-glucose | | Definition date: | 2008-05-29 | | Last modified: | 2020-07-17 | | Identifier: | 2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-glucopyranose |
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 | | XIL | | Name: | (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xylopyranoside | | Formula: | C10 H17 N O7 | | SMILES: | O=C2NCCC(OC1OCC(O)C(O)C1O)C2O | | InChi: | InChI=1S/C10H17NO7/c12-4-3-17-10(8(15)6(4)13)18-5-1-2-11-9(16)7(5)14/h4-8,10,12-15H,1-3H2,(H,11,16)/t4-,5-,6+,7+,8-,10+/m1/s1 | | Synonyms: | 3-HYDROXY-4-(3,4,5-TRIHYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)-PIPERIDIN-2-ONE | | Definition date: | 2002-10-28 | | Last modified: | 2020-07-17 | | Identifier: | (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xylopyranoside |
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 | | SSY | | Name: | ~{N}-(3-ethanoylphenyl)-2,2,2-tris(fluoranyl)ethanamide | | Formula: | C10 H8 F3 N O2 | | SMILES: | CC(=O)c1cccc(NC(=O)C(F)(F)F)c1 | | InChi: | InChI=1S/C10H8F3NO2/c1-6(15)7-3-2-4-8(5-7)14-9(16)10(11,12)13/h2-5H,1H3,(H,14,16) | | Definition date: | 2020-03-11 | | Last modified: | 2020-07-17 | | Release date: | 2020-07-22 | | Identifier: | ~{N}-(3-ethanoylphenyl)-2,2,2-tris(fluoranyl)ethanamide |
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 | | TMX | | Name: | 2-deoxy-2-(trimethylammonio)-beta-D-glucopyranose | | Formula: | C9 H20 N O5 | | SMILES: | OC1OC(C(O)C(O)C1[N+](C)(C)C)CO | | InChi: | InChI=1S/C9H20NO5/c1-10(2,3)6-8(13)7(12)5(4-11)15-9(6)14/h5-9,11-14H,4H2,1-3H3/q+1/t5-,6-,7-,8-,9-/m1/s1 | | Synonyms: | 2-deoxy-2-(trimethylammonio)-beta-D-glucose | | Definition date: | 2010-09-02 | | Last modified: | 2020-07-17 | | Identifier: | 2-deoxy-2-(trimethylammonio)-beta-D-glucopyranose |
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 | | YYB | | Name: | 1,5-anhydro-3-O-methyl-2,6-di-O-sulfo-D-glucitol | | Formula: | C7 H14 O11 S2 | | SMILES: | O=S(=O)(O)OCC1OCC(OS(=O)(=O)O)C(OC)C1O | | InChi: | InChI=1S/C7H14O11S2/c1-15-7-5(18-20(12,13)14)2-16-4(6(7)8)3-17-19(9,10)11/h4-8H,2-3H2,1H3,(H,9,10,11)(H,12,13,14)/t4-,5+,6-,7-/m1/s1 | | Definition date: | 2012-12-18 | | Last modified: | 2020-07-17 | | Release date: | 2020-07-29 | | Identifier: | 1,5-anhydro-3-O-methyl-2,6-di-O-sulfo-D-glucitol |
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 | | YYJ | | Name: | 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose | | Formula: | C6 H12 O18 S4 | | SMILES: | O=S(=O)(O)OCC1OC(O)(COS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O | | InChi: | InChI=1S/C6H12O18S4/c7-6(2-21-26(11,12)13)5(24-28(17,18)19)4(23-27(14,15)16)3(22-6)1-20-25(8,9)10/h3-5,7H,1-2H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19)/t3-,4-,5+,6-/m1/s1 | | Definition date: | 2012-12-17 | | Last modified: | 2020-07-17 | | Release date: | 2020-07-29 | | Identifier: | 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose |
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 | | STV | | Name: | ~{N}-(1,3-benzodioxol-5-ylmethyl)ethanesulfonamide | | Formula: | C10 H13 N O4 S | | SMILES: | CC[S](=O)(=O)NCc1ccc2OCOc2c1 | | InChi: | InChI=1S/C10H13NO4S/c1-2-16(12,13)11-6-8-3-4-9-10(5-8)15-7-14-9/h3-5,11H,2,6-7H2,1H3 | | Definition date: | 2020-03-11 | | Last modified: | 2020-07-17 | | Release date: | 2020-07-22 | | Identifier: | ~{N}-(1,3-benzodioxol-5-ylmethyl)ethanesulfonamide |
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 | | STW | | Name: | Stachyose | | Formula: | C24 H42 O21 | | SMILES: | OC[CH]1O[CH](OC[CH]2O[CH](OC[CH]3O[CH](O[C]4(CO)O[CH](CO)[CH](O)[CH]4O)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15-,16+,17-,18+,19-,20-,21+,22+,23-,24+/m1/s1 | | Definition date: | 2017-10-12 | | Last modified: | 2020-07-17 | | Release date: | 2018-04-11 | | Identifier: | (2~{S},3~{R},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{R},4~{R},5~{S},6~{S})-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S},3~{R},4~{S},5~{R})-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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 | | STZ | | Name: | Streptozotocin | | Formula: | C8 H15 N3 O7 | | SMILES: | O=NN(C(=O)NC1C(O)C(O)C(OC1O)CO)C | | InChi: | InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7-/m1/s1 | | Synonyms: | 2-deoxy-2-{[methyl(nitroso)carbamoyl]amino}-beta-D-glucopyranose | | Definition date: | 2008-12-02 | | Last modified: | 2020-07-17 | | Identifier: | 2-deoxy-2-{[methyl(nitroso)carbamoyl]amino}-beta-D-glucopyranose |
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 | | U2D | | Name: | 6-O-decanoyl-alpha-D-glucopyranose | | Formula: | C16 H30 O7 | | SMILES: | C1(C(C(O)C(C(O1)COC(CCCCCCCCC)=O)O)O)O | | InChi: | InChI=1S/C16H30O7/c1-2-3-4-5-6-7-8-9-12(17)22-10-11-13(18)14(19)15(20)16(21)23-11/h11,13-16,18-21H,2-10H2,1H3/t11-,13-,14+,15-,16+/m1/s1 | | Definition date: | 2020-04-09 | | Last modified: | 2020-07-17 | | Release date: | 2020-07-29 | | Identifier: | 6-O-decanoyl-alpha-D-glucopyranose |
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 | | X4S | | Name: | beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyr
anose | | Formula: | C20 H34 O14 S3 | | SMILES: | S(C2COC(SC1C(O)C(O)C(O)OC1)C(O)C2O)C4OCC(SC3OCC(O)C(O)C3O)C(O)C4O | | InChi: | InChI=1S/C20H34O14S3/c21-5-1-32-18(14(27)9(5)22)36-7-3-34-20(16(29)11(7)24)37-8-4-33-19(15(28)12(8)25)35-6-2-31-17(30)13(26)10(6)23/h5-30H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13-,14-,15-,16-,17-,18+,19+,20+/m1/s1 | | Synonyms: | thio-linked xylotetraose | | Definition date: | 2008-06-18 | | Last modified: | 2020-07-17 | | Identifier: | beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranose |
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 | | SU7 | | Name: | 3-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propanenitrile | | Formula: | C15 H18 N2 O | | SMILES: | O=C(CC#N)N1CCC(CC1)Cc2ccccc2 | | InChi: | InChI=1S/C15H18N2O/c16-9-6-15(18)17-10-7-14(8-11-17)12-13-4-2-1-3-5-13/h1-5,14H,6-8,10-12H2 | | Definition date: | 2020-03-11 | | Last modified: | 2020-07-17 | | Release date: | 2020-07-22 | | Identifier: | 3-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propanenitrile |
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 | | TNX | | Name: | 1,5-anhydro-2-deoxy-2-(ethanethioylamino)-D-arabino-hex-1-enitol | | Formula: | C8 H13 N O4 S | | SMILES: | C=1OC(C(C(C=1NC(=S)C)O)O)CO | | InChi: | InChI=1S/C8H13NO4S/c1-4(14)9-5-3-13-6(2-10)8(12)7(5)11/h3,6-8,10-12H,2H2,1H3,(H,9,14)/t6-,7-,8-/m1/s1 | | Synonyms: | N-[(2R,3S,4R)-2-(hydroxymethyl)-3,4-bis(oxidanyl)-3,4-dihydro-2H-pyran-5-yl]ethanethioamide | | Definition date: | 2015-12-18 | | Last modified: | 2020-07-17 | | Release date: | 2016-10-26 | | Identifier: | 1,5-anhydro-2-deoxy-2-(ethanethioylamino)-D-arabino-hex-1-enitol |
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 | | SFJ | | Name: | (2R,3R,4R,5R,6R)-5-acetamido-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylic
acid | | Formula: | C11 H17 F2 N O8 | | SMILES: | FC1(OC(C(NC(=O)C)C(O)C1F)C(O)C(O)CO)C(=O)O | | InChi: | InChI=1S/C11H17F2NO8/c1-3(16)14-5-7(19)9(12)11(13,10(20)21)22-8(5)6(18)4(17)2-15/h4-9,15,17-19H,2H2,1H3,(H,14,16)(H,20,21)/t4-,5-,6-,7-,8-,9-,11-/m1/s1 | | Synonyms: | (2R,3R,4R,5R,6R)-5-(acetylamino)-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxy
lic acid | | Definition date: | 2014-12-26 | | Last modified: | 2020-07-17 | | Release date: | 2015-09-16 | | Identifier: | (2R,3R,4R,5R,6R)-5-(acetylamino)-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxy
lic acid (non-preferred name) |
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 | | ZMR | | Name: | ZANAMIVIR | | Formula: | C12 H20 N4 O7 | | SMILES: | C(=O)(O)C1=CC(C(NC(=O)C)C(O1)C(O)C(O)CO)NC(=N)N | | InChi: | InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1 | | Synonyms: | 4-GUANIDINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID | | Definition date: | 1999-07-08 | | Last modified: | 2020-07-17 | | Identifier: | 5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid |
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 | | SUC | | Name: | SUCROSE | | Formula: | C12 H22 O11 | | SMILES: | O1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)CO)CO | | InChi: | InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2020-07-17 | | Identifier: | beta-D-fructofuranosyl alpha-D-glucopyranoside |
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