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RCD
RCD
表記:gamma-cyclodextrin
組成式:C48 H80 O40
SMILES:OC2C(O)C1OC9OC(CO)C(OC8OC(CO)C(OC7OC(CO)C(OC6OC(CO)C(OC5OC(C(OC4OC(CO)C(OC3OC(CO)C(OC2OC1CO)C(O)C3O)C(O)C4O)C(O)C5O)CO)C(O)C6O)C(O)C7O)C(O)C8O)C(O)C9O
InChi:InChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2/t9-,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-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1
別名:cyclo-octa-amylose
定義日:2011-02-11
最終更新日:2020-07-17
公開日:2015-12-16
識別子（ID）:(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~.2~33,36~]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol (non-preferred name)
O1G
O1G
表記:3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alpha-D-gluco pyranose
組成式:C14 H22 N2 O13 P2
SMILES:O=P(O)(O)OCc1cnc(c(O)c1/C=N/C2C(O)C(OC(O)C2O)COP(=O)(O)O)C
InChi:InChI=1S/C14H22N2O13P2/c1-6-11(17)8(7(2-15-6)4-27-30(21,22)23)3-16-10-12(18)9(5-28-31(24,25)26)29-14(20)13(10)19/h2-3,9-10,12-14,17-20H,4-5H2,1H3,(H2,21,22,23)(H2,24,25,26)/b16-3+/t9-,10+,12-,13-,14+/m1/s1
別名:3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alpha-D-gluco se
定義日:2013-04-10
最終更新日:2020-07-17
公開日:2013-10-16
識別子（ID）:3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alpha-D-gluco pyranose
TDG
TDG
表記:THIODIGALACTOSIDE
組成式:C12 H22 O10 S
SMILES:O2C(SC1OC(C(O)C(O)C1O)CO)C(O)C(O)C(O)C2CO
InChi:InChI=1S/C12H22O10S/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1
定義日:1999-07-08
最終更新日:2020-07-17
識別子（ID）:beta-D-galactopyranosyl 1-thio-beta-D-galactopyranoside
ULV
ULV
表記:4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
組成式:C26 H22 F3 N7 O3
SMILES:n1c(c2c(nc(n2cc1)C3CCC4N(C3)C(OC4)=O)c6ccc(C(=O)Nc5nccc(C(F)(F)F)c5)cc6)N
InChi:InChI=1S/C26H22F3N7O3/c27-26(28,29)17-7-8-31-19(11-17)33-24(37)15-3-1-14(2-4-15)20-21-22(30)32-9-10-35(21)23(34-20)16-5-6-18-13-39-25(38)36(18)12-16/h1-4,7-11,16,18H,5-6,12-13H2,(H2,30,32)(H,31,33,37)/t16-,18+/m1/s1
定義日:2020-05-22
最終更新日:2020-07-17
公開日:2020-07-22
識別子（ID）:4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
TS8
TS8
表記:2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranose
組成式:C14 H20 O9 S
SMILES:O=C(OCC1OC(S)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C
InChi:InChI=1S/C14H20O9S/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18/h10-14,24H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1
別名:3,4,5-TRIACETYLOXY-6-(ACETYLOXYMETHYL)OXANE-2-THIOL
定義日:2011-02-24
最終更新日:2020-07-17
識別子（ID）:2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranose
ULY
ULY
表記:4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
組成式:C28 H26 F3 N7 O3
SMILES:n1ccn2c(c1N)c(nc2C3CN4C(CC3)CCC4=O)c5ccc(cc5OC)C(Nc6nccc(c6)C(F)(F)F)=O
InChi:InChI=1S/C28H26F3N7O3/c1-41-20-12-15(27(40)35-21-13-17(8-9-33-21)28(29,30)31)3-6-19(20)23-24-25(32)34-10-11-37(24)26(36-23)16-2-4-18-5-7-22(39)38(18)14-16/h3,6,8-13,16,18H,2,4-5,7,14H2,1H3,(H2,32,34)(H,33,35,40)/t16-,18+/m1/s1
定義日:2020-05-22
最終更新日:2020-07-17
公開日:2020-07-22
識別子（ID）:4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
V01
V01
表記:N-cyclopropyl-3-oxo-N-({4-[(pyrimidin-4-yl)carbamoyl]phenyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
組成式:C24 H21 N5 O4
SMILES:O=C1Nc2c(OC1)cc(cc2)C(=O)N(Cc3ccc(cc3)C(Nc4ncncc4)=O)C5CC5
InChi:InChI=1S/C24H21N5O4/c30-22-13-33-20-11-17(5-8-19(20)27-22)24(32)29(18-6-7-18)12-15-1-3-16(4-2-15)23(31)28-21-9-10-25-14-26-21/h1-5,8-11,14,18H,6-7,12-13H2,(H,27,30)(H,25,26,28,31)
定義日:2020-06-09
最終更新日:2020-07-17
公開日:2020-07-22
識別子（ID）:N-cyclopropyl-3-oxo-N-({4-[(pyrimidin-4-yl)carbamoyl]phenyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
UM4
UM4
表記:4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-(cyclopropyloxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
組成式:C30 H28 F3 N7 O3
SMILES:n1c(c2c(nc(n2cc1)C3CCC4N(C3)C(CC4)=O)c6ccc(C(Nc5nccc(C(F)(F)F)c5)=O)cc6OC7CC7)N
InChi:InChI=1S/C30H28F3N7O3/c31-30(32,33)18-9-10-35-23(14-18)37-29(42)16-2-7-21(22(13-16)43-20-5-6-20)25-26-27(34)36-11-12-39(26)28(38-25)17-1-3-19-4-8-24(41)40(19)15-17/h2,7,9-14,17,19-20H,1,3-6,8,15H2,(H2,34,36)(H,35,37,42)/t17-,19+/m1/s1
定義日:2020-05-22
最終更新日:2020-07-17
公開日:2020-07-22
識別子（ID）:4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-(cyclopropyloxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
Z9H
Z9H
表記:3,4-di-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranose
組成式:C8 H16 O12 S2
SMILES:O=S(=O)(O)OCC1OC(O)C(OS(=O)(=O)O)C(OC)C1OC
InChi:InChI=1S/C8H16O12S2/c1-16-5-4(3-18-21(10,11)12)19-8(9)7(6(5)17-2)20-22(13,14)15/h4-9H,3H2,1-2H3,(H,10,11,12)(H,13,14,15)/t4-,5-,6+,7-,8+/m1/s1
定義日:2012-12-17
最終更新日:2020-07-17
公開日:2020-07-29
識別子（ID）:3,4-di-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranose
Z9K
Z9K
表記:3-O-methyl-2-O-sulfo-alpha-L-idopyranuronic acid
組成式:C7 H12 O10 S
SMILES:O=C(O)C1OC(O)C(OS(=O)(=O)O)C(OC)C1O
InChi:InChI=1S/C7H12O10S/c1-15-3-2(8)4(6(9)10)16-7(11)5(3)17-18(12,13)14/h2-5,7-8,11H,1H3,(H,9,10)(H,12,13,14)/t2-,3-,4+,5+,7+/m0/s1
定義日:2012-12-18
最終更新日:2020-07-17
公開日:2020-07-29
識別子（ID）:3-O-methyl-2-O-sulfo-alpha-L-idopyranuronic acid
Z9L
Z9L
表記:methyl 2,3,6-tri-O-sulfo-alpha-D-glucopyranoside
組成式:C7 H14 O15 S3
SMILES:O=S(=O)(O)OCC1OC(OC)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1O
InChi:InChI=1S/C7H14O15S3/c1-18-7-6(22-25(15,16)17)5(21-24(12,13)14)4(8)3(20-7)2-19-23(9,10)11/h3-8H,2H2,1H3,(H,9,10,11)(H,12,13,14)(H,15,16,17)/t3-,4-,5+,6-,7+/m1/s1
定義日:2012-12-18
最終更新日:2020-07-17
公開日:2020-07-29
識別子（ID）:methyl 2,3,6-tri-O-sulfo-alpha-D-glucopyranoside
Z9M
Z9M
表記:2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranose
組成式:C6 H14 N O8 P
SMILES:O=P(O)(O)OC1C(OC(O)C(N)C1O)CO
InChi:InChI=1S/C6H14NO8P/c7-3-4(9)5(15-16(11,12)13)2(1-8)14-6(3)10/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1
別名:4-O-phosphono-beta-D-glucosamine
定義日:2012-12-18
最終更新日:2020-07-17
公開日:2015-06-24
識別子（ID）:2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranose
Z9W
Z9W
表記:2-acetamido-2-deoxy-beta-D-quinovopyranose
組成式:C8 H15 N O5
SMILES:O=C(NC1C(O)C(O)C(OC1O)C)C
InChi:InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5-,6-,7-,8-/m1/s1
別名:2-acetamido-2,6-deoxy-beta-D-glucopyranose
定義日:2012-12-18
最終更新日:2020-07-17
公開日:2020-07-29
識別子（ID）:2-(acetylamino)-2,6-dideoxy-beta-D-glucopyranose
VG1
VG1
表記:ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADATE
組成式:C6 H13 O12 P V
SMILES:O=P(OC1OC(C(O)C(O)C1O)CO[V](=O)(=O)O)(O)O
InChi:InChI=1S/C6H12O9P.H2O.2O.V/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13
定義日:1999-08-24
最終更新日:2020-07-17
識別子（ID）:hydroxy(dioxo)(1-O-phosphono-alpha-D-glucopyranosato-kappaO~6~)vanadium
TT7
TT7
表記:4-O-phosphono-beta-D-fructofuranose
組成式:C6 H13 O9 P
SMILES:OC1(OC(C(C1O)OP(=O)(O)O)CO)CO
InChi:InChI=1S/C6H13O9P/c7-1-3-4(15-16(11,12)13)5(9)6(10,2-8)14-3/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1
定義日:2020-03-30
最終更新日:2020-07-17
公開日:2020-07-29
識別子（ID）:4-O-phosphono-beta-D-fructofuranose
SLB
SLB
表記:N-acetyl-beta-neuraminic acid
組成式:C11 H19 N O9
SMILES:O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
InChi:InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
別名:N-acetylneuraminic acid
定義日:2001-04-20
最終更新日:2020-07-17
識別子（ID）:5-(acetylamino)-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid
SZZ
SZZ
表記:Sinigrin
組成式:C10 H17 N O9 S2
SMILES:OC[CH]1O[CH](SC(CC=C)=NO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1
定義日:2016-11-16
最終更新日:2020-07-17
公開日:2017-07-05
識別子（ID）:[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1~{E})-~{N}-sulfooxybut-3-enimidothioate
ZB0
ZB0
表記:2,3-di-O-methyl-alpha-D-glucopyranose
組成式:C8 H16 O6
SMILES:O(C)C1C(OC)C(O)C(OC1O)CO
InChi:InChI=1S/C8H16O6/c1-12-6-5(10)4(3-9)14-8(11)7(6)13-2/h4-11H,3H2,1-2H3/t4-,5-,6+,7-,8+/m1/s1
定義日:2012-12-18
最終更新日:2020-07-17
公開日:2020-07-29
識別子（ID）:2,3-di-O-methyl-alpha-D-glucopyranose
TEU
TEU
表記:1-O-alpha-D-glucopyranosyl-D-fructose
組成式:C12 H22 O11
SMILES:O=C(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)C(O)CO
InChi:InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4,6-15,17-21H,1-3H2/t4-,6-,7-,8-,9-,10+,11-,12+/m1/s1
別名:1-O-alpha-D-glucosyl-D-fructose
定義日:2012-10-04
最終更新日:2020-07-17
公開日:2013-09-25
識別子（ID）:1-O-alpha-D-glucopyranosyl-D-fructose
ZB3
ZB3
表記:2,6-di-O-methyl-alpha-D-glucopyranose
組成式:C8 H16 O6
SMILES:O(C)C1C(O)C(O)C(OC1O)COC
InChi:InChI=1S/C8H16O6/c1-12-3-4-5(9)6(10)7(13-2)8(11)14-4/h4-11H,3H2,1-2H3/t4-,5-,6+,7-,8+/m1/s1
定義日:2012-12-18
最終更新日:2020-07-17
公開日:2020-07-29
識別子（ID）:2,6-di-O-methyl-alpha-D-glucopyranose
TF0
TF0
表記:2-(acetylamino)-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranose
組成式:C14 H25 N O11
SMILES:C2(O)C(OC1C(NC(C)=O)C(OC(C1O)CO)O)OC(CO)C(C2O)O
InChi:InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
別名:TF antigen
定義日:2017-08-17
最終更新日:2020-07-17
公開日:2018-02-28
識別子（ID）:2-(acetylamino)-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranose
SLM
SLM
表記:(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
組成式:C11 H20 N2 O8
SMILES:O=C(N)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
InChi:InChI=1S/C11H20N2O8/c1-4(15)13-7-5(16)2-11(20,10(12)19)21-9(7)8(18)6(17)3-14/h5-9,14,16-18,20H,2-3H2,1H3,(H2,12,19)(H,13,15)/t5-,6+,7+,8+,9+,11-/m0/s1
別名:SIALYLAMIDE
定義日:2010-11-04
最終更新日:2020-07-17
識別子（ID）:(2S,4S,5R,6R)-5-(acetylamino)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxamide (non-preferred name)
V1G
V1G
表記:(1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide
組成式:C28 H27 F2 N5 O4
SMILES:CC(c4cc(F)c5C(=O)N(c3c(c(C=2C=C(NC(=O)C1C(C1)F)C(=O)N(C=2)C)ccn3)CO)N=Cc5c4)(C)C
InChi:InChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20+/m1/s1
定義日:2020-06-12
最終更新日:2020-07-17
公開日:2020-07-22
識別子（ID）:(1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide
SLT
SLT
表記:5-(ACETYLAMINO)-3,5-DIDEOXYNON-2-ULOPYRANONOSYL-(2->3)-BETA-D-LYXO-HEXOPYRANOSYL-(1->4)HEXOPYRANOSE
組成式:C23 H39 N O19
SMILES:O=C(NC1C(O)CC(OC1C(O)C(O)CO)(OC3C(O)C(OC(OC2C(OC(O)C(O)C2O)CO)C3O)CO)C(=O)O)C
InChi:InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20-,21-,23-/m0/s1
別名:LACTOSE SIALIC ACID
定義日:2004-01-19
最終更新日:2020-07-17
識別子（ID）:5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose
SLV
SLV
表記:~{N}-(3-oxidanyl-4-propyl-phenyl)ethanamide
組成式:C11 H15 N O2
SMILES:CCCc1ccc(NC(C)=O)cc1O
InChi:InChI=1S/C11H15NO2/c1-3-4-9-5-6-10(7-11(9)14)12-8(2)13/h5-7,14H,3-4H2,1-2H3,(H,12,13)
定義日:2020-03-11
最終更新日:2020-07-17
公開日:2020-07-22
識別子（ID）:~{N}-(3-oxidanyl-4-propyl-phenyl)ethanamide

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