| E6I | 表記: | ethyl 4-bromanyl-5-nitro-furan-2-carboxylate | 組成式: | C7 H6 Br N O5 | SMILES: | CCOC(=O)c1oc(c(Br)c1)[N+]([O-])=O | InChi: | InChI=1S/C7H6BrNO5/c1-2-13-7(10)5-3-4(8)6(14-5)9(11)12/h3H,2H2,1H3 | 定義日: | 2022-04-18 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | ethyl 4-bromanyl-5-nitro-furan-2-carboxylate |
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| E81 | 表記: | [4-(hydroxymethyl)phenyl] 5-nitrothiophene-2-carboxylate | 組成式: | C12 H9 N O5 S | SMILES: | OCc1ccc(OC(=O)c2sc(cc2)[N+]([O-])=O)cc1 | InChi: | InChI=1S/C12H9NO5S/c14-7-8-1-3-9(4-2-8)18-12(15)10-5-6-11(19-10)13(16)17/h1-6,14H,7H2 | 定義日: | 2022-04-19 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | [4-(hydroxymethyl)phenyl] 5-nitrothiophene-2-carboxylate |
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| E9B | 表記: | S-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate | 組成式: | C15 H9 N3 O4 S2 | SMILES: | [O-][N+](=O)c1sc(cc1)C(=O)Sc2oc(C=Cc3ccccc3)nn2 | InChi: | InChI=1S/C15H9N3O4S2/c19-14(11-7-9-13(23-11)18(20)21)24-15-17-16-12(22-15)8-6-10-4-2-1-3-5-10/h1-9H/b8-6+ | 定義日: | 2022-04-19 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | ~{S}-[5-[(~{E})-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate |
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| ECW | 表記: | [2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate | 組成式: | C18 H19 Br N2 O6 | SMILES: | CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2oc(c(Br)c2)[N+]([O-])=O | InChi: | InChI=1S/C18H19BrN2O6/c1-18(2,3)20(10-12-7-5-4-6-8-12)15(22)11-26-17(23)14-9-13(19)16(27-14)21(24)25/h4-9H,10-11H2,1-3H3 | 定義日: | 2022-04-19 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | [2-[~{tert}-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate |
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| J5F | 表記: | (1R,2R)-N-[(2S,3S)-2-azanyl-3-methyl-pentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-yl-cyclopropane-1-carboxamide | 組成式: | C30 H37 N3 O | SMILES: | CCCc1ccc(cc1)c2ccc(cc2)N(C[CH](N)[CH](C)CC)C(=O)[CH]3C[CH]3c4ccccn4 | InChi: | InChI=1S/C30H37N3O/c1-4-8-22-10-12-23(13-11-22)24-14-16-25(17-15-24)33(20-28(31)21(3)5-2)30(34)27-19-26(27)29-9-6-7-18-32-29/h6-7,9-18,21,26-28H,4-5,8,19-20,31H2,1-3H3/t21-,26+,27+,28+/m0/s1 | 定義日: | 2021-04-09 | 最終更新日: | 2022-04-18 | 公開日: | 2022-04-13 | 識別子(ID): | (1~{R},2~{R})-~{N}-[(2~{S},3~{S})-2-azanyl-3-methyl-pentyl]-~{N}-[4-(4-propylphenyl)phenyl]-2-pyridin-2-yl-cyclopropane-1-carboxamide |
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| YWM | 表記: | diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate | 組成式: | C34 H51 N2 O12 P S | SMILES: | CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1COC2OCCC12 | InChi: | InChI=1S/C34H51N2O12PS/c1-6-46-49(40,47-7-2)22-45-27-12-8-25(9-13-27)18-30(35-34(39)48-32-21-44-33-29(32)16-17-43-33)31(38)20-36(19-23(3)4)50(41,42)28-14-10-26(11-15-28)24(5)37/h8-15,23-24,29-33,37-38H,6-7,16-22H2,1-5H3,(H,35,39)/t24-,29-,30-,31+,32-,33+/m0/s1 | 定義日: | 2021-04-02 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate |
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| YWP | 表記: | diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate | 組成式: | C34 H51 N2 O12 P S | SMILES: | CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1COC2OCCC12 | InChi: | InChI=1S/C34H51N2O12PS/c1-6-46-49(40,47-7-2)22-45-27-12-8-25(9-13-27)18-30(35-34(39)48-32-21-44-33-29(32)16-17-43-33)31(38)20-36(19-23(3)4)50(41,42)28-14-10-26(11-15-28)24(5)37/h8-15,23-24,29-33,37-38H,6-7,16-22H2,1-5H3,(H,35,39)/t24-,29+,30+,31-,32+,33-/m1/s1 | 定義日: | 2021-04-02 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate |
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| YWS | 表記: | diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate | 組成式: | C35 H53 N2 O12 P S | SMILES: | CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)CC)CC(O)C(Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1COC2OCCC12 | InChi: | InChI=1S/C35H53N2O12PS/c1-6-24(4)20-37(51(42,43)29-15-11-27(12-16-29)25(5)38)21-32(39)31(36-35(40)49-33-22-45-34-30(33)17-18-44-34)19-26-9-13-28(14-10-26)46-23-50(41,47-7-2)48-8-3/h9-16,24-25,30-34,38-39H,6-8,17-23H2,1-5H3,(H,36,40)/t24-,25-,30-,31-,32+,33-,34+/m0/s1 | 定義日: | 2021-04-02 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate |
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| ZM1 | 表記: | 2-acetamido-2,5-dideoxy-6-O-phosphono-D-lyxo-hexose | 組成式: | C8 H16 N O8 P | SMILES: | O=P(O)(O)OCCC(O)C(O)C(C=O)NC(C)=O | InChi: | InChI=1S/C8H16NO8P/c1-5(11)9-6(4-10)8(13)7(12)2-3-17-18(14,15)16/h4,6-8,12-13H,2-3H2,1H3,(H,9,11)(H2,14,15,16)/t6-,7-,8-/m1/s1 | 定義日: | 2021-05-06 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | 2-acetamido-2,5-dideoxy-6-O-phosphono-D-lyxo-hexose |
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| ZEG | 表記: | 4-{4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzene-1-sulfonyl}morpholine | 組成式: | C19 H17 F N2 O3 S2 | SMILES: | O=S(=O)(N1CCOCC1)c1ccc(cc1)c1csc(n1)c1ccc(F)cc1 | InChi: | InChI=1S/C19H17FN2O3S2/c20-16-5-1-15(2-6-16)19-21-18(13-26-19)14-3-7-17(8-4-14)27(23,24)22-9-11-25-12-10-22/h1-8,13H,9-12H2 | 定義日: | 2021-04-15 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | 4-{4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]benzene-1-sulfonyl}morpholine |
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| ZEP | 表記: | N,N-diethyl-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl}benzene-1-sulfonamide | 組成式: | C20 H21 F N2 O2 S2 | SMILES: | CCN(CC)S(=O)(=O)c1ccc(cc1)c1csc(Cc2ccccc2F)n1 | InChi: | InChI=1S/C20H21FN2O2S2/c1-3-23(4-2)27(24,25)17-11-9-15(10-12-17)19-14-26-20(22-19)13-16-7-5-6-8-18(16)21/h5-12,14H,3-4,13H2,1-2H3 | 定義日: | 2021-04-15 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | N,N-diethyl-4-{2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl}benzene-1-sulfonamide |
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| J6L | 表記: | 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one | 組成式: | C23 H22 O6 | SMILES: | COc1cc(OC)c(cc1OC)C2=COc3c(ccc4OC(C)(C)C=Cc34)C2=O | InChi: | InChI=1S/C23H22O6/c1-23(2)9-8-13-17(29-23)7-6-14-21(24)16(12-28-22(13)14)15-10-19(26-4)20(27-5)11-18(15)25-3/h6-12H,1-5H3 | 定義日: | 2021-04-15 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one |
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| J79 | 表記: | (2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid | 組成式: | C11 H20 N O11 P | SMILES: | C[CH](O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH](O)[CH]1NC(C)=O)C(O)=O | InChi: | InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1 | 定義日: | 2021-04-19 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | (2~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid |
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| J7U | 表記: | chromium-5,10,15,20-tetraphenylporphyrin | 組成式: | C44 H28 Cr N4 | SMILES: | [Cr]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5 | InChi: | InChI=1S/C44H28N4.Cr/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36 | 定義日: | 2021-04-21 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 |
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| J7X | 表記: | Mn-5,10,15,20-Tetraphenylporphyrin | 組成式: | C44 H28 Mn N4 | SMILES: | [Mn]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5 | InChi: | InChI=1S/C44H28N4.Mn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36 | 定義日: | 2021-04-21 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 |
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| J83 | 表記: | Co-5,10,15,20-Tetraphenylporphyrin | 組成式: | C44 H28 Co N4 | SMILES: | [Co]1n2c3ccc2C(=C4C=CC(=N4)C(=C5C=CC(=C(c6ccccc6)C7=NC(=C3c8ccccc8)C=C7)N15)c9ccccc9)c%10ccccc%10 | InChi: | InChI=1S/C44H28N4.Co/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36 | 定義日: | 2021-04-22 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 |
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| 8QY | 表記: | N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-N'-[(2S)-1-(thiophen-3-yl)propan-2-yl]urea | 組成式: | C19 H27 N3 O2 S | SMILES: | Oc1ccc(cc1)CC(CNC(=O)NC(C)Cc1ccsc1)N(C)C | InChi: | InChI=1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1 | 定義日: | 2021-09-27 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-N'-[(2S)-1-(thiophen-3-yl)propan-2-yl]urea |
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| 8RI | 表記: | (2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naphthalen-1-yl)prop-2-enamide | 組成式: | C24 H26 N2 O2 | SMILES: | Oc1ccc(CC(CNC(=O)/C=C/c2cccc3ccccc32)N(C)C)cc1 | InChi: | InChI=1S/C24H26N2O2/c1-26(2)21(16-18-10-13-22(27)14-11-18)17-25-24(28)15-12-20-8-5-7-19-6-3-4-9-23(19)20/h3-15,21,27H,16-17H2,1-2H3,(H,25,28)/b15-12+/t21-/m0/s1 | 定義日: | 2021-09-29 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | (2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naphthalen-1-yl)prop-2-enamide |
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| I6W | 表記: | ethyl 5'-formyl[2,2'-bipyridine]-5-carboxylate | 組成式: | C14 H12 N2 O3 | SMILES: | O=C(OCC)c1cnc(cc1)c1ncc(C=O)cc1 | InChi: | InChI=1S/C14H12N2O3/c1-2-19-14(18)11-4-6-13(16-8-11)12-5-3-10(9-17)7-15-12/h3-9H,2H2,1H3 | 定義日: | 2022-01-20 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | ethyl 5'-formyl[2,2'-bipyridine]-5-carboxylate |
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| I77 | 表記: | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide | 組成式: | C12 H11 N5 O2 | SMILES: | NC(=O)c1cnc(cc1)c1ccc(cn1)C(=O)NN | InChi: | InChI=1S/C12H11N5O2/c13-11(18)7-1-3-9(15-5-7)10-4-2-8(6-16-10)12(19)17-14/h1-6H,14H2,(H2,13,18)(H,17,19) | 定義日: | 2022-01-20 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | 5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide |
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| I7E | 表記: | tert-butylbenzene | 組成式: | C10 H14 | SMILES: | CC(C)(C)c1ccccc1 | InChi: | InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3 | 定義日: | 2022-01-20 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | tert-butylbenzene |
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| 0I3 | 表記: | Andilesin C | 組成式: | C25 H32 O5 | SMILES: | CC1(C)OC(=O)C=C[C]2(C)[CH]1CC[C]34C[C]5(C)C[CH]6C(=O)OC[C]36[C](C)(C[CH]24)C5=O | InChi: | InChI=1S/C25H32O5/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,14-16H,6,9-13H2,1-5H3/t14-,15+,16+,21-,22+,23+,24+,25-/m1/s1 | 定義日: | 2021-06-09 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 |
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| 0IP | 表記: | Terretonin C | 組成式: | C24 H30 O7 | SMILES: | C[CH]1OC(=O)[CH]2[C](C)(C(=C)C[C]3(O)[C]4(C)CCC(=O)C(C)(C)C4=C(O)C(=O)[C]23C)C1=O | InChi: | InChI=1S/C24H30O7/c1-11-10-24(30)21(5)9-8-13(25)20(3,4)15(21)14(26)18(28)23(24,7)16-19(29)31-12(2)17(27)22(11,16)6/h12,16,26,30H,1,8-10H2,2-7H3/t12-,16-,21+,22+,23-,24+/m0/s1 | 定義日: | 2021-06-09 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | (2~{S},4~{a}~{S},4~{b}~{R},10~{a}~{R},10~{b}~{R},12~{a}~{S})-2,4~{b},7,7,10~{a},12~{a}-hexamethyl-12-methylidene-6,10~{b}-bis(oxidanyl)-4~{a},9,10,11-tetrahydronaphtho[1,2-h]isochromene-1,4,5,8-tetrone |
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| K71 | 表記: | 3-deoxy-4-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid | 組成式: | C9 H16 O8 | SMILES: | COC1CC(O)(C(O)=O)OC(C1O)C(CO)O | InChi: | InChI=1S/C9H16O8/c1-16-5-2-9(15,8(13)14)17-7(6(5)12)4(11)3-10/h4-7,10-12,15H,2-3H2,1H3,(H,13,14)/t4-,5-,6-,7-,9-/m1/s1 | 定義日: | 2018-11-05 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | 3-deoxy-4-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid |
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| 85R | 表記: | [(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate | 組成式: | C41 H79 O13 P | SMILES: | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCC | InChi: | InChI=1S/C41H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/t33-,36-,37-,38+,39+,40+,41-/m1/s1 | 定義日: | 2022-03-02 | 最終更新日: | 2022-04-15 | 公開日: | 2022-04-20 | 識別子(ID): | [(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate |
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