 | | TOG | | Name: | 4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3
-ium-2-yl]-4-oxidanyl-butanoic acid | | Formula: | C16 H24 N4 O10 P2 S | | SMILES: | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C-](O)CCC(O)=O)c(N)n1 | | InChi: | InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,21H,3-6,8H2,1-2H3,(H,22,23)(H,27,28)(H2,17,18,19)(H2,24,25,26) | | Synonyms: | ThDP and decarboxylated 2-oxoglutarate adduct, covalent intermediate I, carboanion form | | Definition date: | 2015-11-17 | | Last modified: | 2020-06-17 | | Release date: | 2016-06-22 | | Identifier: | 4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-4-oxidanyl-butanoic acid |
|
 | | TOI | | Name: | (1~{R},2~{S},5~{S},6~{S})-2-[(1~{S})-1-[3-[(4-azanylidene-2-methyl-1~{H}-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl
(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1,4-bis(oxidanyl)-4-oxidanylidene-butyl]-6-oxidanyl-5-(3-oxid
anyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohex-3-ene-1-carboxylic acid | | Formula: | C26 H35 N4 O16 P2 S | | SMILES: | CC1=NC(=N)C(=CN1)C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](O)(CCC(O)=O)[CH]3C=C[CH](OC(=C)C(O)=O)[CH](O)[CH]3C(O)=O | | InChi: | InChI=1S/C26H34N4O16P2S/c1-12-18(7-9-44-48(42,43)46-47(39,40)41)49-25(30(12)11-15-10-28-14(3)29-22(15)27)26(38,8-6-19(31)32)16-4-5-17(45-13(2)23(34)35)21(33)20(16)24(36)37/h4-5,10,16-17,20-21,33,38H,2,6-9,11H2,1,3H3,(H7-,27,28,29,31,32,34,35,36,37,39,40,41,42,43)/p+1/t16-,17-,20+,21+,26-/m0/s1 | | Synonyms: | ThDP, decarboxylated 2-oxoglutarate and isochorismate adduct, covalent intermediate II | | Definition date: | 2015-11-17 | | Last modified: | 2020-06-17 | | Release date: | 2016-06-22 | | Identifier: | (1~{R},2~{S},5~{S},6~{S})-2-[(1~{S})-1-[3-[(4-azanylidene-2-methyl-1~{H}-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1,4-bis(oxidanyl)-4-oxidanylidene-butyl]-6-oxidanyl-5-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohex-3-ene-1-carboxylic acid |
|
 | | U32 | | Name: | 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE | | Formula: | C12 H15 N3 O2 S2 | | SMILES: | O=S(=O)(N)c2ccc(Nc1ncc(s1)C(C)C)cc2 | | InChi: | InChI=1S/C12H15N3O2S2/c1-8(2)11-7-14-12(18-11)15-9-3-5-10(6-4-9)19(13,16)17/h3-8H,1-2H3,(H,14,15)(H2,13,16,17) | | Synonyms: | PNU-230032 | | Definition date: | 2005-06-06 | | Last modified: | 2020-06-17 | | Identifier: | 4-{[5-(1-methylethyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide |
|
 | | 5S7 | | Name: | (2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol | | Formula: | C11 H16 N6 O3 S | | SMILES: | CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(N)nc23 | | InChi: | InChI=1S/C11H16N6O3S/c1-21-2-4-6(18)7(19)10(20-4)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H4,12,13,15,16)/t4-,6-,7-,10-/m1/s1 | | Synonyms: | 2-amino-5'-deoxy-5'-(methylthio)adenosine | | Definition date: | 2015-11-19 | | Last modified: | 2020-06-17 | | Release date: | 2016-12-21 | | Identifier: | (2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol |
|
 | | SUV | | Name: | [(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone | | Formula: | C23 H23 Cl N6 O2 | | SMILES: | O=C(c2cc(ccc2n1nccn1)C)N5C(C)CCN(c3nc4cc(Cl)ccc4o3)CC5 | | InChi: | InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1 | | Synonyms: | suvorexant | | Definition date: | 2014-10-27 | | Last modified: | 2020-06-17 | | Release date: | 2014-12-24 | | Identifier: | [(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone |
|
 | | S12 | | Name: | O-[(S)-hydroxy{[(2S)-2-hydroxy-3-(octadec-9-enoyloxy)propyl]oxy}phosphoryl]-L-serine | | Formula: | C24 H46 N O9 P | | SMILES: | O=C(O)C(N)COP(=O)(OCC(O)COC(=O)CCCCCCC/C=C/CCCCCCCC)O | | InChi: | InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/t21-,22-/m0/s1 | | Synonyms: | 1-oleoyl-2-hydroxy-sn-glycero-3-phospho-L-serine | | Definition date: | 2012-03-29 | | Last modified: | 2020-06-17 | | Release date: | 2012-09-07 | | Identifier: | O-[(S)-hydroxy{[(2S)-2-hydroxy-3-(octadec-9-enoyloxy)propyl]oxy}phosphoryl]-L-serine |
|
 | | SUZ | | Name: | [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid | | Formula: | C20 H17 F O3 S | | SMILES: | O=S(c1ccc(cc1)/C=C3c2ccc(F)cc2C(=C3C)CC(=O)O)C | | InChi: | InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-/t25-/m1/s1 | | Synonyms: | SULINDAC | | Definition date: | 2008-11-18 | | Last modified: | 2020-06-17 | | Identifier: | [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid |
|
 | | S19 | | Name: | 2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide | | Formula: | C17 H22 N6 O2 | | SMILES: | O=C(N)c1c(nc(nc1)NC2CCOCC2N)Nc3ccc(cc3)C | | InChi: | InChI=1S/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/m0/s1 | | Synonyms: | GSK143 | | Definition date: | 2011-07-12 | | Last modified: | 2020-06-17 | | Identifier: | 2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide |
|
 | | QUE | | Name: | 3,5,7,3',4'-PENTAHYDROXYFLAVONE | | Formula: | C15 H10 O7 | | SMILES: | O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3O | | InChi: | InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H | | Synonyms: | QUERCETIN | | Definition date: | 1999-07-08 | | Last modified: | 2020-06-17 | | Identifier: | 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one |
|
 | | QUG | | Name: | 2-amino-5-({[(1S,4S,5S)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one | | Formula: | C12 H15 N5 O3 | | SMILES: | N1=C(Nc3c(C1=O)c(CNC2C(O)C(C=C2)O)cn3)N | | InChi: | InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9-/m0/s1 | | Synonyms: | Queuine | | Definition date: | 2019-06-06 | | Last modified: | 2020-06-17 | | Release date: | 2019-09-18 | | Identifier: | 2-amino-5-({[(1S,4S,5S)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one |
|
 | | VBN | | Name: | (4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-met
hyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide | | Formula: | C35 H39 N5 O11 | | SMILES: | O=C(N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)C2N=C(OC2C)c3cccc(O)c3O)C4N=C(OC4C)c5cccc(O)c5O | | InChi: | InChI=1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/t18-,19-,26+,27+/m1/s1 | | Synonyms: | vibriobactin | | Definition date: | 2011-04-06 | | Last modified: | 2020-06-17 | | Identifier: | (4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4S,5R)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide |
|
 | | TP0 | | Name: | Amitriptyline | | Formula: | C20 H23 N | | SMILES: | c3cc2c(/C(c1c(cccc1)CC2)=C/CCN(C)C)cc3 | | InChi: | InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 | | Synonyms: | 3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine | | Definition date: | 2010-11-09 | | Last modified: | 2020-06-17 | | Identifier: | 3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine |
|
 | | VBP | | Name: | 4-({3-[(2R)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)benzoic acid | | Formula: | C15 H15 N3 O6 | | SMILES: | O=C(O)c1ccc(cc1)CN2C(=O)C=CN(C2=O)CC(N)C(=O)O | | InChi: | InChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-6-5-12(19)18(15(17)24)7-9-1-3-10(4-2-9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m1/s1 | | Synonyms: | (S)-1-(2-amino-2-carboxyethyl)-3-(4-carboxybenzyl)pyrimidine-2,4-dione | | Definition date: | 2009-04-09 | | Last modified: | 2020-06-17 | | Identifier: | 4-({3-[(2R)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)benzoic acid |
|
 | | R99 | | Name: | N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-D-HOMOPHENYLALANYL-AMINO-2-METHYLBUTANE | | Formula: | C19 H28 N2 O5 | | SMILES: | O=C(O)CC(O)C(=O)NC(C(=O)NCCC(C)C)CCc1ccccc1 | | InChi: | InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16+/m1/s1 | | Synonyms: | WRR-99 | | Definition date: | 2000-05-03 | | Last modified: | 2020-06-17 | | Identifier: | (3S)-3-hydroxy-4-({(2R)-1-[(3-methylbutyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-4-oxobutanoic acid |
|
 | | 5SP | | Name: | 5-O-phosphono-D-xylulose | | Formula: | C5 H11 O8 P | | SMILES: | O=P(OCC(O)C(O)C(=O)CO)(O)O | | InChi: | InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1 | | Synonyms: | D-xylulose 5-phosphate | | Definition date: | 2010-03-12 | | Last modified: | 2020-06-17 | | Identifier: | 5-O-phosphono-D-xylulose |
|
 | | R9A | | Name: | RUTHENIUM WIRE, 9 CARBON LINKER | | Formula: | C49 H69 N7 O Ru | | SMILES: | O(c1cccc(N(C)C)c1)CCCCCCCCCC4=C3C=CC2=CC=CN8C2=C3N(C=C4)[Ru]86%11(N7C(C5N6CCCC5)CCCC7)N9CCC=CC9C%10N%11CCCC%10 | | InChi: | InChI=1S/C29H35N3O.C10H18N2.C10H16N2.Ru/c1-32(2)25-14-10-15-26(22-25)33-21-9-7-5-3-4-6-8-12-23-18-20-31-29-27(23)17-16-24-13-11-19-30-28(24)29 | | Synonyms: | BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-{[9-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N~10~)NON
YL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM | | Definition date: | 2006-02-27 | | Last modified: | 2020-06-17 | | Identifier: | [(2R,2'R)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][3-{[9-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)nonyl]oxy}-N,N-dimethylanilinato(2-)][(6S)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium |
|
 | | TP3 | | Name: | 4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE | | Formula: | C17 H20 N2 O9 S | | SMILES: | O=C(O)C2N(S(=O)(=O)c1ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc1)CCC2 | | InChi: | InChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1 | | Synonyms: | SP-722 | | Definition date: | 2000-06-13 | | Last modified: | 2020-06-17 | | Identifier: | N-[(4-{[(2R)-2-carboxypyrrolidin-1-yl]sulfonyl}phenyl)carbonyl]-L-glutamic acid |
|
 | | QUM | | Name: | QUINACRINE MUSTARD | | Formula: | C23 H28 Cl3 N3 O | | SMILES: | ClCCN(CCCl)CCCC(/N=C2c1c(ccc(OC)c1)Nc3c2ccc(Cl)c3)C | | InChi: | InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)/t16-/m0/s1 | | Synonyms: | N-{(1S)-4-[BIS(2-CHLOROETHYL)AMINO]-1-METHYLBUTYL}-N-(6-CHLORO-2-METHOXY-9-ACRIDINYL)AMINE | | Definition date: | 2002-04-04 | | Last modified: | 2020-06-17 | | Identifier: | (4S)-N~1~,N~1~-bis(2-chloroethyl)-N~4~-[(9Z)-6-chloro-2-methoxyacridin-9(10H)-ylidene]pentane-1,4-diamine |
|
 | | RNA | | Name: | 4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE | | Formula: | C16 H14 N2 O4 S2 | | SMILES: | O=C1N=C(S/C1=Cc2oc(cc2)C)NS(=O)(=O)c3ccc(cc3)C | | InChi: | InChI=1S/C16H14N2O4S2/c1-10-3-7-13(8-4-10)24(20,21)18-16-17-15(19)14(23-16)9-12-6-5-11(2)22-12/h3-9H,1-2H3,(H,17,18,19)/b14-9- | | Synonyms: | (Z)-4-METHYL-N-(5-((5-METHYLFURAN-2-YL)METHYLENE)-4-OXO-4,5-DIHYDROTHIAZOL-2-YL)BENZENESULFONAMIDE | | Definition date: | 2006-08-02 | | Last modified: | 2020-06-17 | | Identifier: | 4-methyl-N-{(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}benzenesulfonamide |
|
 | | RNB | | Name: | 3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde | | Formula: | C18 H23 Cl O3 | | SMILES: | Clc1c(c(c(O)c(c1O)CC=C(/C)CCC=C(/C)C)C=O)C | | InChi: | InChI=1S/C18H23ClO3/c1-11(2)6-5-7-12(3)8-9-14-17(21)15(10-20)13(4)16(19)18(14)22/h6,8,10,21-22H,5,7,9H2,1-4H3/b12-8+ | | Synonyms: | Colletochlorin B | | Definition date: | 2013-01-31 | | Last modified: | 2020-06-17 | | Release date: | 2013-03-13 | | Identifier: | 3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde |
|
 | | TP4 | | Name: | N-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINYL]-3-AMINO-PROPANOIC ACID | | Formula: | C20 H25 N3 O10 S | | SMILES: | O=C(NCCC(=O)O)C2N(S(=O)(=O)c1ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc1)CCC2 | | InChi: | InChI=1S/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m0/s1 | | Synonyms: | SP-876 | | Definition date: | 2000-06-13 | | Last modified: | 2020-06-17 | | Identifier: | 1-[(4-{[(1S)-1,3-dicarboxypropyl]carbamoyl}phenyl)sulfonyl]-D-prolyl-beta-alanine |
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 | | WPG | | Name: | (3-{(3R,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-[(2R)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl}-3-oxopropy
l)phosphonic acid | | Formula: | C14 H22 N6 O10 P2 | | SMILES: | c12c(C(=O)NC(N)=N1)ncn2C3C(OCC(P(=O)(O)O)O)CN(C3)C(=O)CCP(O)(O)=O | | InChi: | InChI=1S/C14H22N6O10P2/c15-14-17-12-11(13(23)18-14)16-6-20(12)7-3-19(9(21)1-2-31(24,25)26)4-8(7)30-5-10(22)32(27,28)29/h6-8,10,22H,1-5H2,(H2,24,25,26)(H2,27,28,29)(H3,15,17,18,23)/t7-,8-,10-/m1/s1 | | Synonyms: | [3R,4R]-4-guanin-9-yl-3-((R)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine | | Definition date: | 2016-01-14 | | Last modified: | 2020-06-17 | | Release date: | 2017-12-06 | | Identifier: | (3-{(3R,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-[(2R)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid |
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 | | SGS | | Name: | (E)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2H-PYRAN-2-YL
3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)ACRYLATE | | Formula: | C17 H22 O10 | | SMILES: | O=C(OC1OC(C(O)C(O)C1O)CO)C=Cc2cc(OC)c(O)c(OC)c2 | | InChi: | InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1 | | Synonyms: | 1-O-SINAPOYL-BETA-D-GLUCOSE | | Definition date: | 2006-06-13 | | Last modified: | 2020-06-17 | | Identifier: | 1-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-beta-D-glucopyranose |
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 | | S1P | | Name: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate | | Formula: | C18 H38 N O5 P | | SMILES: | O=P(OCC(N)C(O)/C=C/CCCCCCCCCCCCC)(O)O | | InChi: | InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1 | | Synonyms: | sphingosine 1-phosphate | | Definition date: | 2009-07-14 | | Last modified: | 2020-06-17 | | Identifier: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate |
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 | | TP8 | | Name: | 5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-[(1Z)-1-HYDROXY-3-(PHOSPHONOOXY)PROP-1-EN-1-YL]-3-{[(4Z)-4-IMINO-2-
METHYL-4,5-DIHYDROPYRIMIDIN-5-YL]METHYL}-4-METHYL-1,3-THIAZOL-3-IUM | | Formula: | C15 H21 N4 O12 P3 S | | SMILES: | CC1=NC(=N)[CH](C[n+]2c(C)c(CCO[P]([O-])(=O)O[P](O)([O-])=O)sc2C(O)=CCO[P](O)([O-])=O)C=N1 | | InChi: | InChI=1S/C15H23N4O12P3S/c1-9-13(4-6-30-34(27,28)31-33(24,25)26)35-15(12(20)3-5-29-32(21,22)23)19(9)8-11-7-17-10(2)18-14(11)16/h3,7,11,16H,4-6,8H2,1-2H3,(H5-,20,21,22,23,24,25,26,27,28)/p-2/b12-3-,16-14+ | | Synonyms: | PUTATIVE ENOL(ATE)-THDP REACTION INTERMEDIATE | | Definition date: | 2006-10-13 | | Last modified: | 2020-06-17 | | Identifier: | [(Z)-3-hydroxy-3-[5-[2-[(hydroxy-oxido-phosphoryl)oxy-oxido-phosphoryl]oxyethyl]-3-[[(5S)-4-imino-2-methyl-5H-pyrimidin-5-yl]methyl]-4-methyl-1,3-thiazol-3-ium-2-yl]prop-2-enyl] hydrogen phosphate |
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