| QGD | 表記: | O-{(R)-hydroxy[(2R)-3-(icosyloxy)-2-(tetradecanoyloxy)propoxy]phosphoryl}-L-serine | 組成式: | C40 H80 N O9 P | SMILES: | C(O)(C(COP(OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)(=O)O)N)=O | InChi: | InChI=1S/C40H80NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-47-34-37(35-48-51(45,46)49-36-38(41)40(43)44)50-39(42)32-30-28-26-24-22-14-12-10-8-6-4-2/h37-38H,3-36,41H2,1-2H3,(H,43,44)(H,45,46)/t37-,38+/m1/s1 | 定義日: | 2019-10-28 | 最終更新日: | 2020-10-23 | 公開日: | 2020-10-28 | 識別子(ID): | O-{(R)-hydroxy[(2R)-3-(icosyloxy)-2-(tetradecanoyloxy)propoxy]phosphoryl}-L-serine |
|
| QWG | 表記: | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(1-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]sulfanyl}methyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-3,4,5-triol (non-preferred name) | 組成式: | C22 H37 N3 O14 S2 | SMILES: | n1nn(cc1CSCC2C(C(C(C(O2)SC3C(C(C(C(CO)O3)O)O)O)O)O)O)CC4C(O)C(O)C(C(OC)O4)O | InChi: | InChI=1S/C22H37N3O14S2/c1-36-20-17(33)14(30)11(27)8(37-20)3-25-2-7(23-24-25)5-40-6-10-13(29)16(32)19(35)22(39-10)41-21-18(34)15(31)12(28)9(4-26)38-21/h2,8-22,26-35H,3-6H2,1H3/t8-,9-,10-,11-,12+,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+/m1/s1 | 定義日: | 2020-01-08 | 最終更新日: | 2020-10-23 | 公開日: | 2020-10-28 | 識別子(ID): | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(1-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]sulfanyl}methyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-3,4,5-triol (non-preferred name) |
|
| QJB | 表記: | 2-[(2~{S},3~{S},4~{R},4~{a}~{S},10~{a}~{S})-2-methyl-3,4-bis(oxidanyl)-3,4,4~{a},10~{a}-tetrahydro-2~{H}-pyrano[2,3-b][1,4]benzoxathiin-7-yl]-~{N}-(3-oxidanylpropyl)ethanamide | 組成式: | C17 H23 N O6 S | SMILES: | C[CH]1O[CH]2Oc3ccc(CC(=O)NCCCO)cc3S[CH]2[CH](O)[CH]1O | InChi: | InChI=1S/C17H23NO6S/c1-9-14(21)15(22)16-17(23-9)24-11-4-3-10(7-12(11)25-16)8-13(20)18-5-2-6-19/h3-4,7,9,14-17,19,21-22H,2,5-6,8H2,1H3,(H,18,20)/t9-,14+,15+,16-,17-/m0/s1 | 定義日: | 2020-06-17 | 最終更新日: | 2020-10-23 | 公開日: | 2020-10-28 | 識別子(ID): | 2-[(2~{S},3~{S},4~{R},4~{a}~{S},10~{a}~{S})-2-methyl-3,4-bis(oxidanyl)-3,4,4~{a},10~{a}-tetrahydro-2~{H}-pyrano[2,3-b][1,4]benzoxathiin-7-yl]-~{N}-(3-oxidanylpropyl)ethanamide |
|
| 95R | 表記: | (4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione | 組成式: | C16 H17 N O3 | SMILES: | N3C1=C(C(CCC1)=O)C(c2ccccc2OC)CC3=O | InChi: | InChI=1S/C16H17NO3/c1-20-14-8-3-2-5-10(14)11-9-15(19)17-12-6-4-7-13(18)16(11)12/h2-3,5,8,11H,4,6-7,9H2,1H3,(H,17,19)/t11-/m1/s1 | 定義日: | 2017-12-22 | 最終更新日: | 2020-10-23 | 公開日: | 2020-10-28 | 識別子(ID): | (4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione |
|
| TFJ | 表記: | (1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate | 組成式: | C32 H58 N2 O8 | SMILES: | N(C=O)([C@H]=CC(C(C(C)C(CCC(C(OC)CC(C(C)C)OC(=O)CCCN)C)OC(C1OCCC1)=O)OC)C)CC | InChi: | InChI=1S/C32H58N2O8/c1-9-34(21-35)18-16-24(5)31(39-8)25(6)26(42-32(37)27-12-11-19-40-27)15-14-23(4)29(38-7)20-28(22(2)3)41-30(36)13-10-17-33/h16,18,21-29,31H,9-15,17,19-20,33H2,1-8H3/b18-16+/t23-,24+,25-,26+,27+,28-,29-,31+/m0/s1 | 定義日: | 2020-03-20 | 最終更新日: | 2020-10-16 | 公開日: | 2020-10-21 | 識別子(ID): | (1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate |
|
| QR8 | 表記: | (3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione | 組成式: | C20 H36 O6 | SMILES: | C[CH]1C[CH](C)C(=O)[CH](C)[CH](O)[CH](C)[CH](C)OC(=O)[CH](C)[CH](O)[CH](C)[CH]1O | InChi: | InChI=1S/C20H36O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(4)16(9)21/h9-15,17-19,22-24H,8H2,1-7H3/t9-,10-,11-,12-,13+,14+,15+,17-,18-,19-/m0/s1 | 定義日: | 2020-07-28 | 最終更新日: | 2020-10-16 | 公開日: | 2020-10-21 | 識別子(ID): | (3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione |
|
| E5O | 表記: | 2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine | 組成式: | C11 H16 Br Cu N5 S | SMILES: | CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu--]23Br)N(C)C)C | InChi: | InChI=1S/C11H17N5S.BrH.Cu/c1-5-9-10(13-7-6-12-9)8(2)14-15-11(17)16(3)4 | 定義日: | 2019-10-18 | 最終更新日: | 2020-10-16 | 公開日: | 2020-10-21 | 識別子(ID): | 2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine |
|
| LZW | 表記: | (4~{S})-4-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide | 組成式: | C18 H18 N2 O3 S | SMILES: | N[S](=O)(=O)c1ccc2N[CH](C3=C(CCC3)c2c1)c4ccc(O)cc4 | InChi: | InChI=1S/C18H18N2O3S/c19-24(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(21)7-5-11/h4-10,18,20-21H,1-3H2,(H2,19,22,23)/t18-/m0/s1 | 定義日: | 2019-10-01 | 最終更新日: | 2020-10-09 | 公開日: | 2020-10-14 | 識別子(ID): | (4~{S})-4-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide |
|
| UY4 | 表記: | (2S,3S)-2-{[(9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9H-purin-6-yl)carbamoyl]amino}-3-hydroxybutanoic acid | 組成式: | C15 H21 N6 O11 P | SMILES: | c23n(C1OC(C(C1O)O)COP(O)(=O)O)cnc2c(ncn3)NC(NC(C(=O)O)C(C)O)=O | InChi: | InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)19-15(27)20-11-8-12(17-3-16-11)21(4-18-8)13-10(24)9(23)6(32-13)2-31-33(28,29)30/h3-7,9-10,13,22-24H,2H2,1H3,(H,25,26)(H2,28,29,30)(H2,16,17,19,20,27)/t5-,6+,7-,9+,10+,13+/m0/s1 | 定義日: | 2020-06-04 | 最終更新日: | 2020-10-02 | 公開日: | 2020-10-07 | 識別子(ID): | (2S,3S)-2-{[(9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9H-purin-6-yl)carbamoyl]amino}-3-hydroxybutanoic acid (non-preferred name) |
|
| QPM | 表記: | 4-amino-2,2,6,6-tetramethylpiperidin-1-ol | 組成式: | C9 H19 N2 O | SMILES: | N1([O-])C(C)(C)CC(CC1(C)C)N | InChi: | InChI=1S/C9H19N2O/c1-8(2)5-7(10)6-9(3,4)11(8)12/h7H,5-6,10H2,1-4H3/q-1 | 別名: | 4-Amino-TEMPO | 定義日: | 2019-12-06 | 最終更新日: | 2020-10-02 | 公開日: | 2020-10-07 | 識別子(ID): | 4-amino-2,2,6,6-tetramethylpiperidin-1-olate |
|
| LWT | 表記: | 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide | 組成式: | C18 H19 Cl N2 O2 S | SMILES: | N[S](=O)(=O)c1ccc2N[CH]([CH]3CCC[CH]3c2c1)c4ccccc4Cl | InChi: | InChI=1S/C18H19ClN2O2S/c19-16-7-2-1-4-14(16)18-13-6-3-5-12(13)15-10-11(24(20,22)23)8-9-17(15)21-18/h1-2,4,7-10,12-13,18,21H,3,5-6H2,(H2,20,22,23)/t12-,13+,18-/m0/s1 | 定義日: | 2019-09-25 | 最終更新日: | 2020-10-02 | 公開日: | 2020-10-07 | 識別子(ID): | (3~{a}~{R},4~{S},9~{b}~{S})-4-(2-chlorophenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide |
|
| 970 | 表記: | (2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one | 組成式: | C23 H22 O6 | SMILES: | c3c4C(=O)C5c1c(cc(c(OC)c1)OC)OCC5Oc4c2CC(C(C)=C)Oc2c3 | InChi: | InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 | 定義日: | 2018-01-26 | 最終更新日: | 2020-10-02 | 公開日: | 2020-10-07 | 識別子(ID): | (2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one |
|
| VKG | 表記: | N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)-N'-methylsulfuric diamide | 組成式: | C25 H24 F I N6 O5 S | SMILES: | CNS(Nc1cccc(c1)N5C(N(C2CC2)C(C=3C5=C(C(=O)N(C=3Nc4ccc(I)cc4F)C)C)=O)=O)(=O)=O | InChi: | InChI=1S/C25H24FIN6O5S/c1-13-21-20(22(31(3)23(13)34)29-19-10-7-14(27)11-18(19)26)24(35)33(16-8-9-16)25(36)32(21)17-6-4-5-15(12-17)30-39(37,38)28-2/h4-7,10-12,16,28-30H,8-9H2,1-3H3 | 定義日: | 2020-08-21 | 最終更新日: | 2020-09-25 | 公開日: | 2020-09-30 | 識別子(ID): | N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)-N'-methylsulfuric diamide |
|
| VW7 | 表記: | N-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)acetamide | 組成式: | C12 H16 N2 O | SMILES: | N(c2ccc(C)c1NCCCc12)C(C)=O | InChi: | InChI=1S/C12H16N2O/c1-8-5-6-11(14-9(2)15)10-4-3-7-13-12(8)10/h5-6,13H,3-4,7H2,1-2H3,(H,14,15) | 定義日: | 2020-09-17 | 最終更新日: | 2020-09-25 | 公開日: | 2020-09-30 | 識別子(ID): | N-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)acetamide |
|
| E1L | 表記: | N-[4-(trifluoromethyloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide | 組成式: | C19 H16 F3 N3 O S | SMILES: | FC(F)(F)Oc1ccc(NC(=S)N2CCc3c(C2)[nH]c4ccccc34)cc1 | InChi: | InChI=1S/C19H16F3N3OS/c20-19(21,22)26-13-7-5-12(6-8-13)23-18(27)25-10-9-15-14-3-1-2-4-16(14)24-17(15)11-25/h1-8,24H,9-11H2,(H,23,27) | 定義日: | 2019-10-01 | 最終更新日: | 2020-09-25 | 公開日: | 2020-09-30 | 識別子(ID): | ~{N}-[4-(trifluoromethyloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide |
|
| V0J | 表記: | (2R)-4-(butyl{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}carbamoyl)-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid | 組成式: | C39 H41 N7 O4 | SMILES: | C(C(N1C(C(=O)O)CN(CC1)C(N(Cc2ccc(cc2)c4c(c3nnnn3)cccc4)CCCC)=O)=O)(c5ccccc5)(c6ccccc6)C | InChi: | InChI=1S/C39H41N7O4/c1-3-4-23-44(26-28-19-21-29(22-20-28)32-17-11-12-18-33(32)35-40-42-43-41-35)38(50)45-24-25-46(34(27-45)36(47)48)37(49)39(2,30-13-7-5-8-14-30)31-15-9-6-10-16-31/h5-22,34H,3-4,23-27H2,1-2H3,(H,47,48)(H,40,41,42,43)/t34-/m1/s1 | 定義日: | 2020-06-10 | 最終更新日: | 2020-09-18 | 公開日: | 2020-09-23 | 識別子(ID): | (2R)-4-(butyl{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}carbamoyl)-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid |
|
| VK7 | 表記: | trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid | 組成式: | C30 H26 F8 N2 O5 S | SMILES: | c2(c(C(C(F)(F)F)(C(F)(F)F)F)cc1CCC4C(c1c2)(S(c3ccc(cc3)F)(=O)=O)CCN4C(=O)C5CCC(CC5)C(=O)O)C#N | InChi: | InChI=1S/C30H26F8N2O5S/c31-20-6-8-21(9-7-20)46(44,45)27-11-12-40(25(41)16-1-3-17(4-2-16)26(42)43)24(27)10-5-18-13-23(19(15-39)14-22(18)27)28(32,29(33,34)35)30(36,37)38/h6-9,13-14,16-17,24H,1-5,10-12H2,(H,42,43)/t16-,17-,24-,27-/m1/s1 | 定義日: | 2020-08-19 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid |
|
| FJO | 表記: | propane-1,1,1,3-tetrol | 組成式: | C3 H8 O4 | SMILES: | OCCC(O)(O)O | InChi: | InChI=1S/C3H8O4/c4-2-1-3(5,6)7/h4-7H,1-2H2 | 定義日: | 2020-05-22 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | propane-1,1,1,3-tetrol |
|
| U23 | 表記: | URIDINE-5'-MONOPHOSPHATE-2',3'-CYCLIC PHOSPHATE | 組成式: | C9 H12 N2 O11 P2 | SMILES: | N1(C(=O)NC(=O)C=C1)C3C2C(OP(O2)(=O)O)C(O3)COP(=O)(O)O | InChi: | InChI=1S/C9H12N2O11P2/c12-5-1-2-11(9(13)10-5)8-7-6(21-24(17,18)22-7)4(20-8)3-19-23(14,15)16/h1-2,4,6-8H,3H2,(H,17,18)(H,10,12,13)(H2,14,15,16)/t4-,6-,7-,8-/m1/s1 | 定義日: | 2020-07-31 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | [(2S,3aR,4R,6R,6aR)-6-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methyl dihydrogen phosphate |
|
| UK1 | 表記: | 3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one | 組成式: | C47 H49 F2 N11 O5 | SMILES: | c1(cc(cc(c1F)C)n7c(c2c(CCN(C2C)C(c5cc3c(ccc(c3)N4CCOC(C4)(C)C)n5C(CCC)C6=NOC(N6)=O)=O)n7)N8C=CN(C8=O)c9c(c%10c(cc9)n(C)nc%10)F)C | InChi: | InChI=1S/C47H49F2N11O5/c1-8-9-37(42-51-45(62)65-53-42)59-34-11-10-30(55-18-19-64-47(5,6)25-55)22-29(34)23-38(59)44(61)56-15-14-33-39(28(56)4)43(60(52-33)31-20-26(2)40(48)27(3)21-31)58-17-16-57(46(58)63)36-13-12-35-32(41(36)49)24-50-54(35)7/h10-13,16-17,20-24,28,37H,8-9,14-15,18-19,25H2,1-7H3,(H,51,53,62)/t28-,37-/m0/s1 | 定義日: | 2020-05-19 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | 3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one |
|
| OOH | 表記: | 3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione | 組成式: | C15 H14 O7 | SMILES: | CCCCC(=O)C1=C(O)C(=O)c2c(O)c(O)cc(O)c2C1=O | InChi: | InChI=1S/C15H14O7/c1-2-3-4-6(16)10-13(20)9-7(17)5-8(18)12(19)11(9)15(22)14(10)21/h5,17-19,21H,2-4H2,1H3 | 定義日: | 2020-03-25 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | 3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione |
|
| RTL | 表記: | RETINOL | 組成式: | C20 H30 O | SMILES: | C1(CCCC(=C1C=CC(=CC=CC(=CCO)C)C)C)(C)C | InChi: | InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ | 定義日: | 1999-07-08 | 最終更新日: | 2020-09-03 | 識別子(ID): | retinol |
|
| 0J1 | 表記: | (2R)-3-{[(R)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dinonanoate | 組成式: | C27 H52 O16 P2 | SMILES: | CCCCCCCCC(OCC(OC(=O)CCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)OP(O)(O)=O)O)=O | InChi: | InChI=1S/C27H52O16P2/c1-3-5-7-9-11-13-15-20(28)39-17-19(41-21(29)16-14-12-10-8-6-4-2)18-40-45(37,38)43-27-24(32)22(30)23(31)26(25(27)33)42-44(34,35)36/h19,22-27,30-33H,3-18H2,1-2H3,(H,37,38)(H2,34,35,36)/t19-,22+,23+,24-,25-,26-,27+/m1/s1 | 定義日: | 2020-08-07 | 最終更新日: | 2020-08-28 | 公開日: | 2020-09-02 | 識別子(ID): | (2R)-3-{[(R)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dinonanoate |
|
| N3Z | 表記: | ~{N}-[(10~{S})-3,4,5-trimethoxy-16-methylidene-14-oxatetracyclo[9.7.0.0^{2,7}.0^{13,17}]octadeca-1(18),2,4,6,11,13(17)-hexaen-10-yl]ethanamide | 組成式: | C23 H25 N O5 | SMILES: | COc1cc2CC[CH](NC(C)=O)c3cc4OCC(=C)c4cc3c2c(OC)c1OC | InChi: | InChI=1S/C23H25NO5/c1-12-11-29-19-10-16-17(9-15(12)19)21-14(6-7-18(16)24-13(2)25)8-20(26-3)22(27-4)23(21)28-5/h8-10,18H,1,6-7,11H2,2-5H3,(H,24,25)/t18-/m0/s1 | 定義日: | 2019-11-11 | 最終更新日: | 2020-08-28 | 公開日: | 2020-09-02 | 識別子(ID): | ~{N}-[(10~{S})-3,4,5-trimethoxy-16-methylidene-14-oxatetracyclo[9.7.0.0^{2,7}.0^{13,17}]octadeca-1(18),2,4,6,11,13(17)-hexaen-10-yl]ethanamide |
|
| QGH | 表記: | (1~{R})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole | 組成式: | C12 H14 N2 | SMILES: | C[CH]1NCCc2c1[nH]c3ccccc23 | InChi: | InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m1/s1 | 定義日: | 2020-06-16 | 最終更新日: | 2020-08-28 | 公開日: | 2020-09-02 | 識別子(ID): | (1~{R})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole |
|