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EJ1
EJ1
表記:(2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid
組成式:C14 H22 N5 O7 P
SMILES:C=1(NC=C(C(C=1O)=CN=C(/CCCN/C(N)=N)C(=O)O)COP(O)(O)=O)C
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/h5-6,18,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b10-6-,19-11+
定義日:2018-01-12
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:(2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid
BU7
BU7
表記:(5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
組成式:C14 H15 N O2 S2
SMILES:CCCCN2C(=O)/C(=Cc1ccc(cc1)O)SC2=S
InChi:InChI=1S/C14H15NO2S2/c1-2-3-8-15-13(17)12(19-14(15)18)9-10-4-6-11(16)7-5-10/h4-7,9,16H,2-3,8H2,1H3/b12-9+
定義日:2017-08-25
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:(5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
8O5
8O5
表記:(2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide
組成式:C30 H36 N4 O5
SMILES:O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4
InChi:InChI=1S/C30H36N4O5/c35-26(14-13-20-7-3-1-4-8-20)33-25(17-21-11-12-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-9-5-2-6-10-22/h1-10,13-14,21,23-25,27,36H,11-12,15-19H2,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/t23-,24-,25-,27+/m0/s1
定義日:2017-02-14
最終更新日:2018-03-02
公開日:2018-03-07
識別子（ID）:(2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide
9LH
9LH
表記:Tunicamycin
組成式:C38 H62 N4 O16
SMILES:CC(C)CCCCCCCCCC=CC(=O)N[CH]1[CH](O)[CH](O)[CH](C[CH](O)[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)O[CH]1O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4NC(C)=O
InChi:InChI=1S/C38H62N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h12,14-16,19,21-23,26-37,43,45,48-53H,4-11,13,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/b14-12+/t21-,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1
定義日:2017-06-01
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:(~{E})-~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(2~{R})-2-[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl]-4,5-bis(oxidanyl)oxan-3-yl]-13-methyl-tetradec-2-enamide
FI8
FI8
表記:Fidaxomicin
組成式:C52 H74 Cl2 O18
SMILES:CC[CH]1C=C(C)[CH](O)CC=CC=C(CO[CH]2O[CH](C)[CH](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[CH](O)[CH]2OC)C(=O)O[CH](CC=C(C)C=C(C)[CH]1O[CH]4OC(C)(C)[CH](OC(=O)C(C)C)[CH](O)[CH]4O)[CH](C)O
InChi:InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1
定義日:2017-12-20
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[[(3~{E},5~{E},8~{S},9~{E},11~{S},12~{R},13~{E},15~{E},18~{S})-12-[(2~{R},3~{S},4~{R},5~{S})-6,6-dimethyl-5-(2-methylpropanoyloxy)-3,4-bis(oxidanyl)oxan-2-yl]oxy-11-ethyl-9,13,15-trimethyl-8-oxidanyl-18-[(1~{R})-1-oxidanylethyl]-2-oxidanylidene-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-5-methoxy-2-methyl-4-oxidanyl-oxan-3-yl] 3,5-bis(chloranyl)-2-ethyl-4,6-bis(oxidanyl)benzoate
D03
D03
表記:(S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide
組成式:C33 H36 N4 O5
SMILES:O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4
InChi:InChI=1S/C33H36N4O5/c38-29(17-16-23-10-4-1-5-11-23)36-28(20-24-12-6-2-7-13-24)32(41)37-27(21-26-18-19-34-31(26)40)30(39)33(42)35-22-25-14-8-3-9-15-25/h1-17,26-28,30,39H,18-22H2,(H,34,40)(H,35,42)(H,36,38)(H,37,41)/b17-16+/t26-,27-,28-,30-/m0/s1
定義日:2017-02-06
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:(2~{S},3~{S})-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)-3-[[(2~{S})-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide
8MB
8MB
表記:(~{E})-3-(4-methylphenyl)prop-2-enoic acid
組成式:C10 H10 O2
SMILES:Cc1ccc(cc1)C=CC(O)=O
InChi:InChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
定義日:2017-02-11
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:(~{E})-3-(4-methylphenyl)prop-2-enoic acid
8MK
8MK
表記:(~{E})-4-(4-hydroxyphenyl)but-3-en-2-one
組成式:C10 H10 O2
SMILES:CC(=O)C=Cc1ccc(O)cc1
InChi:InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3/b3-2+
定義日:2017-02-11
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:(~{E})-4-(4-hydroxyphenyl)but-3-en-2-one
8N2
8N2
表記:(~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoic acid
組成式:C11 H12 O4
SMILES:COc1cccc(C=CC(O)=O)c1OC
InChi:InChI=1S/C11H12O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-7H,1-2H3,(H,12,13)/b7-6+
定義日:2017-02-13
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:(~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoic acid
8QK
8QK
表記:1,3-bis(chloranyl)-6-[(~{E})-(4-methoxyphenyl)iminomethyl]dibenzofuran-2,7-diol
組成式:C20 H13 Cl2 N O4
SMILES:COc1ccc(cc1)N=Cc2c(O)ccc3c2oc4cc(Cl)c(O)c(Cl)c34
InChi:InChI=1S/C20H13Cl2NO4/c1-26-11-4-2-10(3-5-11)23-9-13-15(24)7-6-12-17-16(27-20(12)13)8-14(21)19(25)18(17)22/h2-9,24-25H,1H3/b23-9+
定義日:2017-02-25
最終更新日:2018-02-23
公開日:2018-02-28
識別子（ID）:1,3-bis(chloranyl)-6-[(~{E})-(4-methoxyphenyl)iminomethyl]dibenzofuran-2,7-diol
6YV
6YV
表記:(~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid
組成式:C9 H9 B O4
SMILES:OB(O)c1ccccc1C=CC(O)=O
InChi:InChI=1S/C9H9BO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6,13-14H,(H,11,12)/b6-5+
定義日:2016-07-27
最終更新日:2018-02-16
公開日:2018-02-21
識別子（ID）:(~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid
C7Z
C7Z
表記:(1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
組成式:C40 H56 O2
SMILES:CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C[CH](O)CC2(C)C
InChi:InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m0/s1
定義日:2017-11-17
最終更新日:2018-02-16
公開日:2018-02-21
識別子（ID）:(1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
RMT
RMT
表記:(3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid
組成式:C15 H17 N2 O9 P
SMILES:n1c(c(O)c(c(c1)COP(O)(O)=O)CN=C2C(C=C(C(O)=O)C2)C(O)=O)C
InChi:InChI=1S/C15H17N2O9P/c1-7-13(18)11(9(4-16-7)6-26-27(23,24)25)5-17-12-3-8(14(19)20)2-10(12)15(21)22/h2,4,10,18H,3,5-6H2,1H3,(H,19,20)(H,21,22)(H2,23,24,25)/b17-12+/t10-/m1/s1
定義日:2017-10-02
最終更新日:2018-02-09
公開日:2018-02-14
識別子（ID）:(3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid
96Q
96Q
表記:(~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[5-[4-[4,4-bis(fluoranyl)piperidin-1-yl]carbonylphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
組成式:C35 H29 F3 N4 O3
SMILES:Nc1ccc(C=CC(=O)NCc2oc3c(c2)cc(cc3c4ccc(F)cc4)c5ccc(cc5)C(=O)N6CCC(F)(F)CC6)cn1
InChi:InChI=1S/C35H29F3N4O3/c36-28-9-7-24(8-10-28)30-19-26(23-3-5-25(6-4-23)34(44)42-15-13-35(37,38)14-16-42)17-27-18-29(45-33(27)30)21-41-32(43)12-2-22-1-11-31(39)40-20-22/h1-12,17-20H,13-16,21H2,(H2,39,40)(H,41,43)/b12-2+
定義日:2017-04-26
最終更新日:2018-02-09
公開日:2018-02-14
識別子（ID）:(~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[5-[4-[4,4-bis(fluoranyl)piperidin-1-yl]carbonylphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
AYK
AYK
表記:(3~{S})-3-[(1~{S},3~{a}~{S},4~{E},7~{a}~{S})-7~{a}-methyl-4-[(2~{Z})-2-[(5~{S})-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-3-oxidanyl-~{N}-propan-2-yl-butanamide
組成式:C26 H41 N O3
SMILES:CC(C)NC(=O)C[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
InChi:InChI=1S/C26H41NO3/c1-17(2)27-24(29)16-26(5,30)23-13-12-22-19(7-6-14-25(22,23)4)9-10-20-15-21(28)11-8-18(20)3/h9-10,17,21-23,28,30H,3,6-8,11-16H2,1-2,4-5H3,(H,27,29)/b19-9+,20-10-/t21-,22-,23-,25-,26-/m0/s1
定義日:2017-08-31
最終更新日:2018-02-02
公開日:2018-02-07
識別子（ID）:(3~{S})-3-[(1~{S},3~{a}~{S},4~{E},7~{a}~{S})-7~{a}-methyl-4-[(2~{Z})-2-[(5~{S})-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-3-oxidanyl-~{N}-propan-2-yl-butanamide
AYT
AYT
表記:(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
組成式:C27 H44 O2
SMILES:CC(C)CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
InChi:InChI=1S/C27H44O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h11-12,19,23-25,28-29H,3,6-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t23-,24-,25-,26-,27-/m0/s1
定義日:2017-08-31
最終更新日:2018-02-02
公開日:2018-02-07
識別子（ID）:(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
B0B
B0B
表記:(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
組成式:C27 H42 O2
SMILES:CC(C)=CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
InChi:InChI=1S/C27H42O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h8,11-12,23-25,28-29H,3,6-7,9-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t23-,24-,25-,26-,27-/m0/s1
定義日:2017-08-31
最終更新日:2018-02-02
公開日:2018-02-07
識別子（ID）:(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
CVV
CVV
表記:N-[(5alpha,6beta)-17-(cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-yl]-3-iodobenzamide
組成式:C27 H27 I N2 O3
SMILES:N(C4C=CC1C2Cc6ccc(c5c6C1(CCN2CC3CC3)C4O5)O)C(c7cc(ccc7)I)=O
InChi:InChI=1S/C27H27IN2O3/c28-18-3-1-2-17(12-18)26(32)29-20-8-7-19-21-13-16-6-9-22(31)24-23(16)27(19,25(20)33-24)10-11-30(21)14-15-4-5-15/h1-3,6-9,12,15,19-21,25,31H,4-5,10-11,13-14H2,(H,29,32)/t19-,20+,21+,25-,27-/m0/s1
定義日:2017-10-04
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:N-[(5alpha,6beta)-17-(cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-yl]-3-iodobenzamide
IT1
IT1
表記:(2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid
組成式:C14 H22 N3 O7 P
SMILES:c1(ncc(c(c1O)C=NCCCCC(N)C(O)=O)COP(=O)(O)O)C
InChi:InChI=1S/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/b16-7+/t12-/m0/s1
定義日:2008-01-03
最終更新日:2018-01-10
識別子（ID）:(E)-N~6~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-lysine
AOY
AOY
表記:(3E)-3-[(phenylamino)methylidene]oxan-2-one
組成式:C12 H13 N O2
SMILES:N(c1ccccc1)/C=C2CCCOC2=O
InChi:InChI=1S/C12H13NO2/c14-12-10(5-4-8-15-12)9-13-11-6-2-1-3-7-11/h1-3,6-7,9,13H,4-5,8H2/b10-9+
定義日:2017-07-20
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:(3E)-3-[(phenylamino)methylidene]oxan-2-one
TH3
TH3
表記:TRANS DELTA2 PALMITENOYL-COENZYMEA
組成式:C37 H64 N7 O17 P3 S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)/C=C/CCCCCCCCCCCCC
InChi:InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b17-16+
定義日:2007-03-30
最終更新日:2017-12-20
識別子（ID）:S-{17-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (2E)-hexadec-2-enethioate (non-preferred name)
7K8
7K8
表記:[(2~{R},3~{S},5~{R})-5-[(4~{E})-4-hydroxyimino-2-oxidanylidene-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
組成式:C9 H16 N3 O8 P
SMILES:ON=C1CCN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N1
InChi:InChI=1S/C9H16N3O8P/c13-5-3-8(20-6(5)4-19-21(16,17)18)12-2-1-7(11-15)10-9(12)14/h5-6,8,13,15H,1-4H2,(H,10,11,14)(H2,16,17,18)/t5-,6+,8+/m0/s1
定義日:2016-11-03
最終更新日:2017-12-15
公開日:2017-12-20
識別子（ID）:[(2~{R},3~{S},5~{R})-5-[(4~{E})-4-hydroxyimino-2-oxidanylidene-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
96T
96T
表記:3-[(2~{Z})-2-[(~{E})-3-[3,3-dimethyl-1-(3-oxidanylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-indol-1-yl]propan-1-ol
組成式:C29 H37 N2 O2
SMILES:CC1(C)C(=CC=CC2=[N+](CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14
InChi:InChI=1S/C29H37N2O2/c1-28(2)22-12-5-7-14-24(22)30(18-10-20-32)26(28)16-9-17-27-29(3,4)23-13-6-8-15-25(23)31(27)19-11-21-33/h5-9,12-17,32-33H,10-11,18-21H2,1-4H3/q+1
定義日:2017-04-26
最終更新日:2017-12-15
公開日:2017-12-20
識別子（ID）:3-[(2~{Z})-2-[(~{E})-3-[3,3-dimethyl-1-(3-oxidanylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-indol-1-yl]propan-1-ol
D3V
D3V
表記: 1a,20S-dihydroxyvitamin D3
組成式:C27 H44 O3
SMILES:CC(C)CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:InChI=1S/C27H44O3/c1-18(2)8-6-15-27(5,30)25-13-12-23-20(9-7-14-26(23,25)4)10-11-21-16-22(28)17-24(29)19(21)3/h10-11,18,22-25,28-30H,3,6-9,12-17H2,1-2,4-5H3/b20-10+,21-11-/t22-,23+,24+,25+,26+,27+/m1/s1
定義日:2017-01-21
最終更新日:2017-11-24
公開日:2017-11-29
識別子（ID）:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
T65
T65
表記:2-[E-(E-2-oxidanylidenehexadec-5-enylidene)amino]ethanoic acid
組成式:C18 H31 N O3
SMILES:CCCCCCCCCCC=CCCC(=O)C=NCC(O)=O
InChi:InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-19-16-18(21)22/h11-12,15H,2-10,13-14,16H2,1H3,(H,21,22)/b12-11+,19-15+
定義日:2016-12-01
最終更新日:2017-11-17
公開日:2017-11-22
識別子（ID）:2-[(~{E})-[(~{E})-2-oxidanylidenehexadec-5-enylidene]amino]ethanoic acid

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