 | TLP | Name: | 3-HYDROXY-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-BUTYRIC ACID | Formula: | C12 H19 N2 O8 P | SMILES: | O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C(O)C | InChi: | InChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21) | Synonyms: | N-PYRIDOXYL-THREONINE-5-MONOPHOSPHATE | Definition date: | 2002-07-17 | Last modified: | 2021-03-01 | Identifier: | N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)threonine |
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 | TLS | Name: | 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid | Formula: | C33 H30 N4 O2 | SMILES: | O=C(O)c1ccccc1c2ccc(cc2)Cn3c4cc(cc(c4nc3CCC)C)c6nc5ccccc5n6C | InChi: | InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) | Synonyms: | Telmisartan | Definition date: | 2010-11-10 | Last modified: | 2021-03-01 | Identifier: | 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid |
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 | TM3 | Name: | 2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(4-morpholinyl)propyl]amino]-1H-benzimidazol-1-yl]methyl]-6-methyl-3-pyridinol | Formula: | C32 H42 N6 O3 | SMILES: | Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc5nc(C)ccc5O)c3c2)c1 | InChi: | InChI=1S/C32H42N6O3/c1-23-6-9-26(5-3-16-39)28(19-23)34-21-25-8-10-27-30(20-25)38(22-29-31(40)11-7-24(2)35-29)32(36-27)33-12-4-13-37-14-17-41-18-15-37/h6-11,19-20,34,39-40H,3-5,12-18,21-22H2,1-2H3,(H,33,36) | Synonyms: | TMC353121 | Definition date: | 2009-11-20 | Last modified: | 2021-03-01 | Identifier: | 2-[[6-[[[2-(3-hydroxypropyl)-5-methyl-phenyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methyl-pyridin-3-ol |
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 | TMC | Name: | 1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE | Formula: | C12 H16 N2 O4 | SMILES: | O=C1C(=CN(C(=O)N1)C3C2C(CO)(C2)C(O)C3)C | InChi: | InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12+/m1/s1 | Synonyms: | (N)-METHANOCARBA-THYMIDINE | Definition date: | 2000-05-24 | Last modified: | 2021-03-01 | Identifier: | 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hex-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione |
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 | 58O | Name: | 6-methoxy-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile | Formula: | C24 H23 F3 N6 O S | SMILES: | c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4c(cc5c(c4)cc(C#N)n5)OC | InChi: | InChI=1S/C24H23F3N6OS/c1-34-21-9-20-14(7-17(11-28)31-20)6-15(21)12-33-4-2-16(3-5-33)32-22-19-8-18(10-24(25,26)27)35-23(19)30-13-29-22/h6-9,13,16,31H,2-5,10,12H2,1H3,(H,29,30,32) | Synonyms: | MI-336 | Definition date: | 2015-08-21 | Last modified: | 2021-03-01 | Release date: | 2016-03-30 | Identifier: | 6-methoxy-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile |
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 | 591 | Name: | (5S)-2-amino-5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one | Formula: | C19 H19 N7 O | SMILES: | O=C4N(C(=NC4(c1cn(nc1)CC)c3cccc(c2cncnc2)c3)N)C | InChi: | InChI=1S/C19H19N7O/c1-3-26-11-16(10-23-26)19(17(27)25(2)18(20)24-19)15-6-4-5-13(7-15)14-8-21-12-22-9-14/h4-12H,3H2,1-2H3,(H2,20,24)/t19-/m0/s1 | Synonyms: | WAY-256591 | Definition date: | 2011-06-03 | Last modified: | 2021-03-01 | Identifier: | (5S)-2-amino-5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one |
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 | TNC | Name: | 4-DIMETHYLAMINO-1,10,11,12-TETRAHYDROXY-3-OXO-3,4,4A,5-TETRAHYDRO-NAPHTHACENE-2-CARBOXYLIC ACID AMIDE | Formula: | C21 H20 N2 O6 | SMILES: | O=C(N)C4=C(O)C3=C(O)c2c(O)c1c(O)cccc1cc2CC3C(N(C)C)C4=O | InChi: | InChI=1S/C21H20N2O6/c1-23(2)16-10-7-9-6-8-4-3-5-11(24)12(8)17(25)13(9)18(26)14(10)19(27)15(20(16)28)21(22)29/h3-6,10,16,24-27H,7H2,1-2H3,(H2,22,29)/t10-,16+/m1/s1 | Synonyms: | DEHYDRATED SANCYCLINE | Definition date: | 2003-01-03 | Last modified: | 2021-03-01 | Identifier: | (4S,4aR)-4-(dimethylamino)-1,10,11,12-tetrahydroxy-3-oxo-3,4,4a,5-tetrahydrotetracene-2-carboxamide |
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 | TNL | Name: | 2,4,6-TRINITROTOLUENE | Formula: | C7 H5 N3 O6 | SMILES: | O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1C)[N+]([O-])=O | InChi: | InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3 | Synonyms: | TNT | Definition date: | 2002-02-27 | Last modified: | 2021-03-01 | Identifier: | 2-methyl-1,3,5-trinitrobenzene |
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 | TNN | Name: | (1aS,11S,11aR,14Z,18R)-3,8,18-trihydroxy-11a-[(1R)-1-hydroxyethyl]-7-methoxy-11,11a-dihydro-4H-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinoline-4,9(10H)-dione | Formula: | C27 H19 N O8 | SMILES: | CC(O)C15OC16c4cc(O)c3C(=O)c2ccc(OC)c(O)c2C(=O)c3c4NC5C#CC=CC#CC6O | InChi: | InChI=1S/C27H19NO8/c1-12(29)26-17-7-5-3-4-6-8-18(31)27(26,36-26)14-11-15(30)20-21(22(14)28-17)25(34)19-13(23(20)32)9-10-16(35-2)24(19)33/h3-4,9-12,17-18,28-31,33H,1-2H3/b4-3-/t12-,17+,18-,26+,27+/m1/s1 | Synonyms: | tiancimycin | Definition date: | 2017-02-09 | Last modified: | 2021-03-01 | Release date: | 2018-07-04 | Identifier: | (1aS,11S,11aR,14Z,18R)-3,8,18-trihydroxy-11a-[(1R)-1-hydroxyethyl]-7-methoxy-11,11a-dihydro-4H-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinoline-4,9(10H)-dione |
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 | 5A0 | Name: | 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine | Formula: | C17 H21 F2 N5 S2 | SMILES: | c12ncnc(c1cc(CC(F)F)s2)N3CCN(CC3)C4=NCC(S4)(C)C | InChi: | InChI=1S/C17H21F2N5S2/c1-17(2)9-20-16(26-17)24-5-3-23(4-6-24)14-12-7-11(8-13(18)19)25-15(12)22-10-21-14/h7,10,13H,3-6,8-9H2,1-2H3 | Synonyms: | MI-859 | Definition date: | 2015-08-28 | Last modified: | 2021-03-01 | Release date: | 2015-09-09 | Identifier: | 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine |
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 | 5A1 | Name: | 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(pentafluoroethyl)thieno[2,3-d]pyrimidine | Formula: | C17 H18 F5 N5 S2 | SMILES: | c14c(c(ncn1)N2CCN(CC2)C=3SC(C)(C)CN=3)cc(C(C(F)(F)F)(F)F)s4 | InChi: | InChI=1S/C17H18F5N5S2/c1-15(2)8-23-14(29-15)27-5-3-26(4-6-27)12-10-7-11(16(18,19)17(20,21)22)28-13(10)25-9-24-12/h7,9H,3-6,8H2,1-2H3 | Synonyms: | MI-273 | Definition date: | 2015-08-28 | Last modified: | 2021-03-01 | Release date: | 2015-09-09 | Identifier: | 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(pentafluoroethyl)thieno[2,3-d]pyrimidine |
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 | 5AA | Name: | N6-DIMETHYL-3'-AMINO-ADENOSINE-5'-MONOPHOSPHATE | Formula: | C12 H19 N6 O6 P | SMILES: | O=P(O)(O)OCC3OC(n2cnc1c2ncnc1N(C)C)C(O)C3N | InChi: | InChI=1S/C12H19N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9,12,19H,3,13H2,1-2H3,(H2,20,21,22)/t6-,7-,9-,12-/m1/s1 | Synonyms: | PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE | Definition date: | 2004-12-29 | Last modified: | 2021-03-01 | Identifier: | 3'-amino-3'-deoxy-N,N-dimethyladenosine 5'-(dihydrogen phosphate) |
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 | 5AE | Name: | 4-amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one | Formula: | C8 H12 N4 O5 | SMILES: | O=C1N=C(N=CN1C2OC(C(O)C2O)CO)N | InChi: | InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1 | Synonyms: | 5-azacytidine | Definition date: | 2014-05-19 | Last modified: | 2021-03-01 | Release date: | 2014-06-25 | Identifier: | 4-amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one |
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 | 5AL | Name: | 5'-O-[(R)-{[(2S)-2-aminopropanoyl]oxy}(hydroxy)phosphoryl]adenosine | Formula: | C13 H19 N6 O8 P | SMILES: | O=P(OC(=O)C(N)C)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | InChi: | InChI=1S/C13H19N6O8P/c1-5(14)13(22)27-28(23,24)25-2-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,2,14H2,1H3,(H,23,24)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1 | Synonyms: | Alanyl Adenylate | Definition date: | 2009-06-25 | Last modified: | 2021-03-01 | Identifier: | 5'-O-[(R)-{[(2S)-2-aminopropanoyl]oxy}(hydroxy)phosphoryl]adenosine |
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 | KBF | Name: | 3-oxidanyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]naphthalene-2-carboxamide | Formula: | C16 H17 N O3 | SMILES: | Oc1cc2ccccc2cc1C(=O)NC[CH]3CCCO3 | InChi: | InChI=1S/C16H17NO3/c18-15-9-12-5-2-1-4-11(12)8-14(15)16(19)17-10-13-6-3-7-20-13/h1-2,4-5,8-9,13,18H,3,6-7,10H2,(H,17,19)/t13-/m1/s1 | Synonyms: | 3-hydroxy-N-(tetrahydrofuran-2-ylmethyl)naphthalene-2-carboxamide | Definition date: | 2018-02-22 | Last modified: | 2021-03-01 | Release date: | 2018-09-12 | Identifier: | 3-oxidanyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]naphthalene-2-carboxamide |
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 | 5AZ | Name: | 6-amino-1,3,5-triazin-2(1H)-one | Formula: | C3 H4 N4 O | SMILES: | NC1=NC=NC(=O)N1 | InChi: | InChI=1S/C3H4N4O/c4-2-5-1-6-3(8)7-2/h1H,(H3,4,5,6,7,8) | Synonyms: | 5-Azacytosine | Definition date: | 2010-01-08 | Last modified: | 2021-03-01 | Identifier: | 6-azanyl-1H-1,3,5-triazin-2-one |
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 | 5BQ | Name: | 2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione | Formula: | C14 H13 Cl O5 S | SMILES: | O=C1C(C(CCC1)=O)C(=O)c2ccc(cc2Cl)S(=O)(C)=O | InChi: | InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 | Synonyms: | Sulcotrione | Definition date: | 2015-09-03 | Last modified: | 2021-03-01 | Release date: | 2016-09-07 | Identifier: | 2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione |
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 | 5DK | Name: | (E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-arginine | Formula: | C14 H22 N5 O7 P | SMILES: | c1(C)ncc(c(c1O)/C=N/C(CCCN/C(N)=N)C(O)=O)COP(O)(O)=O | InChi: | InChI=1S/C14H22N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h5-6,11,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b19-6+/t11-/m1/s1 | Synonyms: | PLP-DArg | Definition date: | 2015-09-09 | Last modified: | 2021-03-01 | Release date: | 2015-11-25 | Identifier: | (E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-arginine |
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 | 5DL | Name: | [(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid | Formula: | C5 H10 N3 O4 P | SMILES: | n1cncn1CC(CP(O)(O)=O)O | InChi: | InChI=1S/C5H10N3O4P/c9-5(2-13(10,11)12)1-8-4-6-3-7-8/h3-5,9H,1-2H2,(H2,10,11,12)/t5-/m0/s1 | Synonyms: | (S)-C348 | Definition date: | 2015-09-10 | Last modified: | 2021-03-01 | Release date: | 2016-09-28 | Identifier: | [(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid |
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 | KET | Name: | 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYLENE)-AMINO]-SUCCINIC ACID | Formula: | C12 H16 N2 O9 P | SMILES: | O=C(O)CC(/N=C/c1c(c[nH+]c(c1O)C)COP(=O)(O)O)C(=O)O | InChi: | InChI=1S/C12H15N2O9P/c1-6-11(17)8(4-14-9(12(18)19)2-10(15)16)7(3-13-6)5-23-24(20,21)22/h3-4,9,17H,2,5H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/p+1/b14-4+/t9-/m0/s1 | Synonyms: | PYRIDOXYLIDENE-ASPARTIC ACID-5-MONOPHOSPHATE | Definition date: | 1999-07-08 | Last modified: | 2021-03-01 | Identifier: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridinium-4-yl}methylidene)-L-aspartic acid |
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 | KGD | Name: | beta,psi-caroten-4-one | Formula: | C40 H54 O | SMILES: | C1(C)(CCC(C(=C1C=[C@H]C(=[C@H]C=[C@H]C(=[C@H]C=[C@H]C=C(/C)C=[C@H]/C=C(/C=[C@H]/C=C(/CCC=C(C)C)C)C)C)C)C)=O)C | InChi: | InChI=1S/C40H54O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(8)39(41)29-30-40(38,9)10/h11-12,14-19,21-28H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+ | Synonyms: | Keto-gamma-carotene | Definition date: | 2018-02-02 | Last modified: | 2021-03-01 | Release date: | 2018-05-02 | Identifier: | beta,psi-caroten-4-one |
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 | 0UT | Name: | hydroxy(diphenyl)acetic acid | Formula: | C14 H12 O3 | SMILES: | O=C(O)C(O)(c1ccccc1)c2ccccc2 | InChi: | InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16) | Synonyms: | Benzillic acid | Definition date: | 2012-06-22 | Last modified: | 2021-03-01 | Release date: | 2013-10-30 | Identifier: | hydroxy(diphenyl)acetic acid |
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 | 0V4 | Name: | (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucopyranoside | Formula: | C27 H44 O8 | SMILES: | O(C3C1=C(C(C)C)CCC1(C=C2C(COC)CCC2C(C3O)C)C)C4OC(C(O)C(O)C4O)CO | InChi: | InChI=1S/C27H44O8/c1-13(2)16-8-9-27(4)10-18-15(12-33-5)6-7-17(18)14(3)21(29)25(20(16)27)35-26-24(32)23(31)22(30)19(11-28)34-26/h10,13-15,17,19,21-26,28-32H,6-9,11-12H2,1-5H3/b18-10-/t14-,15-,17+,19-,21-,22-,23+,24-,25-,26-,27-/m1/s1 | Synonyms: | 16-O-Me-Fusicoccin H | Definition date: | 2012-06-28 | Last modified: | 2021-03-01 | Release date: | 2013-05-08 | Identifier: | (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucopyranoside |
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 | 0VT | Name: | 6-methylhept-5-en-2-one | Formula: | C8 H14 O | SMILES: | O=C(C)CCC=C(/C)C | InChi: | InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3 | Synonyms: | 6-methyl-5-hepten-2-one | Definition date: | 2012-07-13 | Last modified: | 2021-03-01 | Release date: | 2012-12-28 | Identifier: | 6-methylhept-5-en-2-one |
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 | 0W3 | Name: | (4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid | Formula: | C41 H72 O9 | SMILES: | O=C(O)CCC(C)CC(C)CC(C(=O)CC(=O)C(C)CC(C)C/C=CC(C)C(O)C(C)C(O)CC2OC(C1OC(CC1)(C(O)C)C)(C)CC2)C | InChi: | InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,25-33,36-37,39,42,45,48H,12,14-24H2,1-10H3,(H,46,47)/b13-11-/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+/m1/s1 | Synonyms: | Ionomycin | Definition date: | 2012-07-17 | Last modified: | 2021-03-01 | Release date: | 2013-03-20 | Identifier: | (4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid |
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