The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O</smiles> is A 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-) in which the galactose moiety has beta-configuration at the anomeric centre. It is also related to or classified as 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-)  .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of 5beta-pregnane 3alpha,20alpha-diol 3-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>C(CSSCCO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C(=O)O)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O)O</smiles> is an oligosaccharide derivative consisting of two alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy disaccharide units linked via a dithiodiethyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.


The molecule <smiles>FC1=CC=C(CN2C=3C(C(=C2)C(OC=4C=5C(C=CC4)=CC=CC5)=O)=CC=CC3)C=C1</smiles> <smiles>FC1=CC=C(CN2C=3C(C(=C2)C(OC=4C=5C(C=CC4)=CC=CC5)=O)=CC=CC3)C=C1</smiles> is 1h-indole-3-carboxylic acid, 1-[(4-fluorophenyl)methyl]-, 1-naphthalenyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C1C[C@@H](C([C@]2([C@]1(C(=C(CC2)C)CCC3=C(CC[C@@]4([C@@]3(CC[C@@H](C4(C)C)O)C)[H])C)C)[H])(C)C)O</smiles> <smiles>C1C[C@@H](C([C@]2([C@]1(C(=C(CC2)C)CCC3=C(CC[C@@]4([C@@]3(CC[C@@H](C4(C)C)O)C)[H])C)C)[H])(C)C)O</smiles> is A triterpenoid that is ethane in which each carbon has been substituted by a (4aS,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl group. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as triterpenoid  . It is also related to or classified as olefinic compound .


The molecule <smiles>[H]C(=O)C(O)C(C([H])=O)C1=C(O)C=C(OC)C2=C1OC(=O)C=3C(=O)CCC32</smiles> <smiles>[H]C(=O)C(O)C(C([H])=O)C1=C(O)C=C(OC)C2=C1OC(=O)C=3C(=O)CCC32</smiles> is A 1,4-dialdehyde compound having a hydroxy substituent at the 2-position and a 7-hydroxy-9-methoxy-3,4-dioxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-6-yl group at the 3-position. It is a conjugate acid of aflatoxin B1 dialdehyde(1-) . It is also related to or classified as dialdehyde , furochromene .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> is A 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose in which the galactose residue has beta-configuration at the anomeric centre. Its functional parent is 4-deoxy-Delta(4)-beta-D-GlcpA . Its functional parent is beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc . It is a conjugate acid of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S(2-) . It is also related to or classified as 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-glucopyranose  . It is also related to or classified as acetamides , oligosaccharide sulfate .


The molecule <smiles>[C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[H])[H]</smiles> <smiles>[C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of testosterone 17-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)N[C@@H]3N2C=N[C@H]3C4=CC=C(C=C4)O</smiles> is an alkaloid that is 3a,4-dihydroimidazo[1,5-a]quinazolin-5(3H)-one substituted by a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium paneum. It has a role as a Penicillium metabolite. It is an organic heterotricyclic compound, an alkaloid and a member of phenols.


The molecule <smiles>FC1=CC=C(CN2C=3C(C(=C2)C(OC=4C=5N=CC=CC5C=CC4)=O)=CC=CC3)C=C1</smiles> <smiles>FC1=CC=C(CN2C=3C(C(=C2)C(OC=4C=5N=CC=CC5C=CC4)=O)=CC=CC3)C=C1</smiles> is 1h-indole-3-carboxylic acid, 1-[(4-fluorophenyl)methyl]-, 8-quinolinyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C1C[C@@H](C([C@]2([C@]1([C@H](C(CC2)=C)CC[C@H]3C(CC[C@@]4([C@@]3(CC[C@@H](C4(C)C)O)C)[H])=C)C)[H])(C)C)O</smiles> <smiles>C1C[C@@H](C([C@]2([C@]1([C@H](C(CC2)=C)CC[C@H]3C(CC[C@@]4([C@@]3(CC[C@@H](C4(C)C)O)C)[H])=C)C)[H])(C)C)O</smiles> is A triterpenoid that is ethane in which each carbon has been substituted by a (1R,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl group. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as triterpenoid  . It is also related to or classified as olefinic compound .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of 5beta-pregnane 3alpha,20alpha-diol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic group; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>C1=CN(C(=NCCCC[C@@H](C(=O)O)N)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a pyrimidine ribonucleoside 5'-monophosphate that is CMP in which the 2-keto group on the cytosine ring is replaced by an epsilon-L-lysyl residue. It is a pyrimidine ribonucleoside 5'-monophosphate, a member of cytidines, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a lysidine and a cytidine 5'-monophosphate. It is a conjugate acid of a lysidine monophosphate(1-).


The molecule <smiles>C(CS([O-])(=O)=O)NC(CC)=O</smiles> <smiles>C(CS([O-])(=O)=O)NC(CC)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-)  . It is also related to or classified as alkanesulfonate oxoanion  .


The molecule <smiles>C(\C=C/C=C\C(C/C=C\CCCCCC(O)=O)OO)=C/C(C/C=C\CC)OO</smiles> <smiles>C(\C=C/C=C\C(C/C=C\CCCCCC(O)=O)OO)=C/C(C/C=C\CC)OO</smiles> is A hydroperoxydocosapentaenoic acid that is (7Z,11Z,13Z,15E,19Z)-docosapentaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoate . It is also related to or classified as hydroperoxydocosapentaenoic acid .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]([NH3+])[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]([NH3+])[C@@H]1O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,6-dideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC1=C(C(=C(C=C1)C)O)C(=O)O</smiles> is a monohydroxybenzoic acid consisting of salicylic acid carrying two methyl groups at the 3 and 6 positions. It derives from a salicylic acid.


The molecule <smiles>[C@H]1(C/C=C(\C)/C=C)C(=C)CC[C@@]2([C@]1(C)CCCC2(C)C)[H]</smiles> <smiles>[C@H]1(C/C=C(\C)/C=C)C(=C)CC[C@@]2([C@]1(C)CCCC2(C)C)[H]</smiles> is A diterpene derived from labdane by dehydrogenation across the C(8)-C(17), C(12)-C(13) and C(14)-C(15) bonds. It is also related to or classified as diterpene  .


The molecule <smiles>NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A coenzyme found in all living cells; consists of two nucleotides joined through their 5'-phosphate groups, with one nucleotide containing an adenine base and the other containing nicotinamide. It has the role of cofactor . It has the role of fundamental metabolite . It is a conjugate acid of NADH(2-) . It is also related to or classified as NAD , NAD(P)H .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](N)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](N)[C@@H]1O</smiles> is A dTDP-sugar having 3-amino-3,6-dideoxy-alpha-D-glucose as the sugar component. Its functional parent is dTDP-D-glucose . It is a conjugate acid of dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucose(1-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>O1C([C@H](OC(=O)C)C(OC(=O)C)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)C</smiles> <smiles>O1C([C@H](OC(=O)C)C(OC(=O)C)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)C</smiles> is Myricetin 3-(3'',4''-diacetylrhamnoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC=C(C=C1)C(C(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion. It derives from an acetate. It is a conjugate base of a mandelic acid.


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)C1=CC=C(F)C=C1</smiles> <smiles>CC(=O)NC1=CC=C(C=C1)C1=CC=C(F)C=C1</smiles> is A biphenyl that is 1,1'-biphenyl substituted by a fluoro group at position 4 and a acetylamino group at position 4'. It induces neoplastic lesions in rats. It has the role of carcinogenic agent . It is also related to or classified as N-acetylarylamine  . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as biphenyls .


The molecule <smiles>OC(=O)C1=CC=CC(Br)=C1</smiles> <smiles>OC(=O)C1=CC=CC(Br)=C1</smiles> is A bromobenzoic acid carrying a single bromo subsituent at the 3-position. It is also related to or classified as bromobenzoic acid .


The molecule <smiles>[C@H]1(CCC(=C)C=C)C(C)=CC[C@@]2([C@]1(C)CCCC2(C)C)[H]</smiles> <smiles>[C@H]1(CCC(=C)C=C)C(C)=CC[C@@]2([C@]1(C)CCCC2(C)C)[H]</smiles> is A diterpene derived from labdane by dehydrogenation across the C(7)-C(8), C(13)-C(16) and C(14)-C(15) bonds. It is also related to or classified as diterpene  .


The molecule <smiles>[H][C@@]12CC[C@@]3(C)CCC[C@@](C)(O)[C@]3([H])[C@@]1([H])OC(=O)C2=C</smiles> <smiles>[H][C@@]12CC[C@@]3(C)CCC[C@@](C)(O)[C@]3([H])[C@@]1([H])OC(=O)C2=C</smiles> is A sesquiterpene lactone isolated from Saussureae Radix and has been shown to exhibit inhibitory activity against melanogenesis. It has the role of metabolite . It has the role of melanin synthesis inhibitor . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone .


The molecule <smiles>CC(=O)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>CC(=O)\C=C\C1=C(C)CCCC1(C)C</smiles> is an ionone that is but-3-en-2-one substituted by a 2,6,6-trimethylcyclohex-1-en-1-yl group at position 4. It has the role of antioxidant . It has the role of fragrance . It is also related to or classified as ionone  .


The molecule <smiles>C(/C=C\C=C/C(C/C=C\C/C=C\CCC(O)=O)OO)=C\[C@H](CCCCC)OO</smiles> <smiles>C(/C=C\C=C/C(C/C=C\C/C=C\CCC(O)=O)OO)=C\[C@H](CCCCC)OO</smiles> is A hydroperoxydocosapentaenoic acid that is (4Z,7Z,11Z,13Z,15E)-docosapentaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It has the role of human xenobiotic metabolite . Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid . It is a conjugate acid of (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoate . It is also related to or classified as hydroperoxydocosapentaenoic acid .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A trisaccharide consisting of beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and beta-D-glucopyranosyl residues connected in sequence by (1->4) and (1->3) links, respectively. It is also related to or classified as beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O</smiles> is an octadecatetraenoic acid having four double bonds located at positions 6, 9, 12 and 15 (the all-cis-isomer). It has been isolated from Lithospermum officinale and fish oils. It has a role as a plant metabolite, a Daphnia galeata metabolite and a mouse metabolite. It is an omega-3 fatty acid, a long-chain fatty acid and an octadecatetraenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z)-octadecatetraenoate.


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O</smiles> is A  nucleotide-sugar oxoanion that is the dianion of dTDP-alpha-D-glucose arising from deprotonation of both OH groups of the diphosphate. It has the role of human metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(CCCCCCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(CCCCCCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxytetradecanoyl-CoA; major species at pH 7.3. Its functional parent is myristoyl-CoA(4-) . It is also related to or classified as 2-hydroxy-fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as fatty acyl-CoA(4-)  .


The molecule <smiles>OC(=O)C1=CC=CC=C1C(=O)NC1=CC=C2C(CC3=CC=CC=C23)=C1</smiles> <smiles>OC(=O)C1=CC=CC=C1C(=O)NC1=CC=C2C(CC3=CC=CC=C23)=C1</smiles> is A member of the class of fluorenes that is 9H-fluorene substituted by a (2-carboxybenzoyl)amino group at position 2. It has the role of carcinogenic agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzamides , benzoic acids , fluorenes , dicarboxylic acid monoamide .


The molecule <smiles>[H]C(=O)CC([H])=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>[H]C(=O)CC([H])=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3,8-dioxooct-5-enoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>OC(CC/C=C\C/C=C\CC(\C=C/C=C\C=C\[C@H](C/C=C\CC)OO)OO)=O</smiles> <smiles>OC(CC/C=C\C/C=C\CC(\C=C/C=C\C=C\[C@H](C/C=C\CC)OO)OO)=O</smiles> is A docosanoid that is (4Z,7Z,11Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It has the role of human xenobiotic metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoate .  It is also related to or classified as hydroperoxy polyunsaturated fatty acid  . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as docosanoid .


The molecule <smiles>COP(=S)(OC)Oc1ccc(cc1)S(=O)(=O)N(C)C</smiles> <smiles>COP(=S)(OC)Oc1ccc(cc1)S(=O)(=O)N(C)C</smiles> is famphur. It has the role of agrochemical . It has the role of anthelminthic drug . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 4-hydroxy-N,N-dimethylbenzenesulfonamide . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>C1(C(=C(C(C(=C1OC)[O-])=O)C)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)=O</smiles> <smiles>C1(C(=C(C(C(=C1OC)[O-])=O)C)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as 3-demethylubiquinone(1-) , organic molecular entity .


The molecule <smiles>C1=CC(=CN=C1)CC(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as 3-pyridylacetyl. It has a role as a metabolite. It is a N-acylglycine and a member of pyridines.


The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@H](O)[C@H]3[C@@H]1CO[C@H](C3)C</smiles> <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@H](O)[C@H]3[C@@H]1CO[C@H](C3)C</smiles> is Ulosporin E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxydodecanoyl-CoA; major species at pH 7.3. Its functional parent is lauroyl-CoA(4-) . It is also related to or classified as 2-hydroxy-fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  . It is also related to or classified as fatty acyl-CoA(4-)  .


The molecule <smiles>O1[C@H]([C@@H](O)C(O)(C1=O)C([O-])=O)CO</smiles> <smiles>O1[C@H]([C@@H](O)C(O)(C1=O)C([O-])=O)CO</smiles> is major microspecies at pH 7.3. It is also related to or classified as gamma-lactone  .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[C@@H]1O)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[C@@H]1O)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of estriol 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic group; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(=O)NCCCC</smiles> <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(=O)NCCCC</smiles> is A monocarboxylic acid amide formed by nucleophilic ring cleavage of the beta-lactam ring of amoxicillin by butylamine. Its functional parent is amoxicillin . It is a conjugate acid of amoxicilloyl-butylamine(1-) . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as thiazolidinemonocarboxylic acid .


The molecule <smiles>CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]</smiles> <smiles>CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]</smiles> is trication of N(1)-acetylspermine arising from protonation of the one primary and two secondary amino groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of N(1)-acetylspermine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(C=C3)=CC(=O)CC4)C)(CC2)[H])[H])(CC1)[H])C</smiles> <smiles>O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(C=C3)=CC(=O)CC4)C)(CC2)[H])[H])(CC1)[H])C</smiles> is Androst-4,6-diene-3,17-dione. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C=1(C(=CC(=CC1C(C)C)OC=2C=CC=CC2)C(C)C)N=C=NC(C)(C)C</smiles> <smiles>C=1(C(=CC(=CC1C(C)C)OC=2C=CC=CC2)C(C)C)N=C=NC(C)(C)C</smiles> is an aromatic ether that is 1,3-diisopropyl-5-phenoxybenzene in which the hydrogen atom at position 2 is substituted by a [(tert-butylimino)methylene]amino group. The active insecticide of the proinsecticide diafenthiuron. It has the role of acaricide . It has the role of insecticide . It has the role of oxidative phosphorylation inhibitor . Its functional parent is diphenyl ether .   It is also related to or classified as carbodiimide  . It is also related to or classified as benzenes , aromatic ether .


The molecule <smiles>O(P(=O)(OC[C@H](CO)O)[O-])C[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)CO</smiles> <smiles>O(P(=O)(OC[C@H](CO)O)[O-])C[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)CO</smiles> is 2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol). Its functional parent is 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) . It is also related to or classified as 2-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  . It is also related to or classified as organic molecular entity .


The molecule <smiles>OC12C3C(C4(C(CC3)CC(OC(=O)CCC(=O)NC(CCCN=C(N)N)C(O)=O)CC4)C)CCC1(C(C(OC(=O)C)C2)C=5C=CC(OC5)=O)C</smiles> <smiles>OC12C3C(C4(C(CC3)CC(OC(=O)CCC(=O)NC(CCCN=C(N)N)C(O)=O)CC4)C)CCC1(C(C(OC(=O)C)C2)C=5C=CC(OC5)=O)C</smiles> is Bufotalin 3-succinoylarginine ester. Its functional parent is bufanolide . It is also related to or classified as steroid lactone .


The molecule <smiles>O(C1=C2C(=C(C=C1OC)NC(CCCN)C)N=C(C=C2C)OC)C3=CC(C(F)(F)F)=CC=C3</smiles> <smiles>O(C1=C2C(=C(C=C1OC)NC(CCCN)C)N=C(C=C2C)OC)C3=CC(C(F)(F)F)=CC=C3</smiles> is an aminoquinoline that is 8-aminoquinoline which is substituted by methoxy groups at positions 2 and 6, a methyl group at position 4, and a m-(trifluoromethyl)phenoxy group at position 5, and in which the amino substituent at position 8 is itself substituted by a 5-aminopentan-2-yl group.  It is also related to or classified as aminoquinoline  . It is also related to or classified as aromatic ether , primary amino compound , secondary amino compound , (trifluoromethyl)benzenes .


The molecule <smiles>[Cr+6]</smiles> <smiles>[Cr+6]</smiles> is chromium(6+). It is also related to or classified as monoatomic hexacation  . It is also related to or classified as chromium cation .


The molecule <smiles>C1([C@@H](O)C[NH3+])=CC=C(O)C=C1</smiles> <smiles>C1([C@@H](O)C[NH3+])=CC=C(O)C=C1</smiles> is in nature, p-octopamine is believed to exist in only one stereoisomeric form, the L- or [R-(-)] form. Its functional parent is 2-phenylethylamine . It is also related to or classified as octopaminium  .


The molecule <smiles>[H][C@@]12CC=C(C)C=C1C(C)(C)CCC[C@H]2C</smiles> <smiles>[H][C@@]12CC=C(C)C=C1C(C)(C)CCC[C@H]2C</smiles> is A sesquiterpene that is (9aS)-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene substituted by methyl groups at positions 3, 5, 5 and 9R. It is a pheromone produced by males of several Phyllotreta species. It has the role of pheromone . It has the role of animal metabolite .  It is also related to or classified as sesquiterpene  . It is also related to or classified as volatile organic compound , carbobicyclic compound .


The molecule <smiles>O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)C)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(CO)=O)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(CO)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)CO)O)[H])C(O)=O</smiles> <smiles>O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)C)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(CO)=O)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(CO)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)CO)O)[H])C(O)=O</smiles> is A sialodiosylceramide consisting of the tetrasaccharide alpha-Neu5NGc-(2->8)-alpha-Neu5NGc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide. It is also related to or classified as sialodiosylceramide .


The molecule <smiles>O(C(=O)C(CC)C)CC1=CC=CC=C1</smiles> <smiles>O(C(=O)C(CC)C)CC1=CC=CC=C1</smiles> is Benzyl D-2-methylbutyrate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC(C)=CCC\C(C)=C/CCC(C)(O)C=C</smiles> <smiles>CC(C)=CCC\C(C)=C/CCC(C)(O)C=C</smiles> is A nerolidol in which the double bond at position 6 adopts a cis-configuration. It is also related to or classified as nerolidol  .


The molecule <smiles>O1C(C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(OC(=O)C)C(OC(=O)C)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C</smiles> <smiles>O1C(C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(OC(=O)C)C(OC(=O)C)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C</smiles> is Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>c1cn(cn1)[C@H](c1ccccc1)c1ccc(cc1)-c1ccccc1</smiles> <smiles>c1cn(cn1)[C@H](c1ccccc1)c1ccc(cc1)-c1ccccc1</smiles> is A 1-[biphenyl-4-yl(phenyl)methyl]imidazole that is the R-enantiomer of bifonazole. It is also related to or classified as 1-[biphenyl-4-yl(phenyl)methyl]imidazole  .


The molecule <smiles>CS(O)(=O)=O.CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=N)C=C2)C=C1</smiles> <smiles>CS(O)(=O)=O.CN(C)C(=O)COC(=O)CC1=CC=C(OC(=O)C2=CC=C(NC(N)=N)C=C2)C=C1</smiles> is A methanesulfonate (mesylate) salt prepared from equimolar amounts of camostat and methanesulfonic acid. It is a serine protease inhibitor approved and marketed  in Japan in 1985 for the alleviation of acute symptoms associated with chronic pancreatitis. In 1994, it was approved for the treatment of postoperative reflux esophagitis. It has the role of anticoronaviral agent . It has the role of antiviral agent . It has the role of antineoplastic agent . It has the role of antihypertensive agent . It has the role of antifibrinolytic drug . It has the role of serine protease inhibitor . It has the role of anti-inflammatory agent . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>C1(NC(CC1)(C(=O)[O-])O)=O</smiles> <smiles>C1(NC(CC1)(C(=O)[O-])O)=O</smiles> is an oxoproline derivative having an hydroxy group placed at the 2-position and the oxo group placed at the 5-position; major microspecies at pH 7.3. Its functional parent is 5-oxoprolinate . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>O1[C@@H](CC(=O)C2=C1C=C(O)C=C2OC)C3=CC=CC=C3</smiles> <smiles>O1[C@@H](CC(=O)C2=C1C=C(O)C=C2OC)C3=CC=CC=C3</smiles> is Alpinetin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+]</smiles> <smiles>[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+]</smiles> is an organic cation obtained by protonation of the primary amino groups of kanamycin C. It is a conjugate acid of kanamycin C . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>[H][C@]1(CCC(C)=C[C@H]1O)[C@H](C)CCC=C(C)C</smiles> <smiles>[H][C@]1(CCC(C)=C[C@H]1O)[C@H](C)CCC=C(C)C</smiles> is A sesquiterpenoid that is bisabolane having double bonds at positions 2 and 9 as well as a hydroxy substituent at position 1 (the 1S,6S,7R-stereoisomer). It is a male produced sex pheromone of Tibraca limbativentris. It has the role of pheromone . It has the role of animal metabolite . It is also related to or classified as volatile organic compound , sesquiterpenoid .


The molecule <smiles>[C@@]1(O[C@]([C@H](N)[C@H](C1)O)(CO)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> <smiles>[C@@]1(O[C@]([C@H](N)[C@H](C1)O)(CO)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> is A sialotriaosylceramide that is ganglioside GM2 (18:0) in which the sialo N-acetyl group has been deacetylated. Its functional parent is ganglioside GM2 (18:0) . It is also related to or classified as sialotriaosylceramide .


The molecule <smiles>CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O</smiles> <smiles>CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O</smiles> is A monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 4-chlorobenzoic acid with the amino group of 2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoic acid. Benafibrate is used for the treatment of hyperlipidaemia. It has the role of geroprotector . It has the role of antilipemic drug . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is propionic acid .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as monocarboxylic acid , aromatic ether , monochlorobenzenes .


The molecule <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)(CO)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)(CO)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> is A sialotriaosylceramide that is ganglioside GM2 (18:0) in which the sialo residue is truncated at C-7. Its functional parent is ganglioside GM2 (18:0) . It is also related to or classified as sialotriaosylceramide .


The molecule <smiles>C(C(OCC)=O)[C@@H](C(OCC)=O)SP(OC)(OC)=O</smiles> <smiles>C(C(OCC)=O)[C@@H](C(OCC)=O)SP(OC)(OC)=O</smiles> is A diethyl 2-[(dimethoxyphosphoryl)thio]succinate that is the S-enantiomer of malaoxon. It is also related to or classified as diethyl 2-[(dimethoxyphosphoryl)thio]succinate  .


The molecule <smiles>CC(C)CCCC(C)C1CCC(C)CC1</smiles> <smiles>CC(C)CCCC(C)C1CCC(C)CC1</smiles> is A cycloalkane that is cyclohexane substituted by a methyl group at position 1 and by a 6-methylheptan-2-yl at position 4. Its skeleton structure is found in many sesquiterpenes and sesquiterpenoids. It is also related to or classified as cycloalkane  . It is also related to or classified as sesquiterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>OC(CCC/C=C\C/C=C\C/C=C\CCCCC(O)=O)C</smiles> <smiles>OC(CCC/C=C\C/C=C\C/C=C\CCCCC(O)=O)C</smiles> is 17-hydroxy-linolenic acid. It is also related to or classified as octadecatrienoic acid , (omega-1)-hydroxy fatty acid .


The molecule <smiles>C(C(OCC)=O)[C@H](C(OCC)=O)SP(OC)(OC)=O</smiles> <smiles>C(C(OCC)=O)[C@H](C(OCC)=O)SP(OC)(OC)=O</smiles> is A diethyl 2-[(dimethoxyphosphoryl)thio]succinate that is the R-enantiomer of malaoxon. It is also related to or classified as diethyl 2-[(dimethoxyphosphoryl)thio]succinate  .


The molecule <smiles>OC12C3N(C[C@]4(C(C3(C5C6[C@]1(OC)C[C@H](OC)C(C5)C6OC)C(OC)CC4)C2OC)CO)CC</smiles> <smiles>OC12C3N(C[C@]4(C(C3(C5C6[C@]1(OC)C[C@H](OC)C(C5)C6OC)C(OC)CC4)C2OC)CO)CC</smiles> is 8-Methyllycoctonine. Its functional parent is aconitane . It is also related to or classified as diterpene alkaloid .


The molecule <smiles>OC(=O)[C@@H](N)CCC1=C([N+](CCCC[C@H](N)C(O)=O)=CC(=C1)CC[C@H](N)C(O)=O)/C(/CC[C@H](N)C(O)=O)=C/CCC[C@H](N)C(O)=O</smiles> <smiles>OC(=O)[C@@H](N)CCC1=C([N+](CCCC[C@H](N)C(O)=O)=CC(=C1)CC[C@H](N)C(O)=O)/C(/CC[C@H](N)C(O)=O)=C/CCC[C@H](N)C(O)=O</smiles> is Pentasine. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C(C(OCC)=O)C(C(OCC)=O)SP(OC)(OC)=O</smiles> <smiles>C(C(OCC)=O)C(C(OCC)=O)SP(OC)(OC)=O</smiles> is A diester that is diethyl succinate in which position 2 is substituted by a (dimethoxyphosphoryl)thio group. It is also related to or classified as ethyl ester  .  It is also related to or classified as diester  . It is also related to or classified as organic thiophosphate .


The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C3C(OC(=C(O)C3=O)C4=CC=C(O)C=C4)=CC(OC)=C2OC)C</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C3C(OC(=C(O)C3=O)C4=CC=C(O)C=C4)=CC(OC)=C2OC)C</smiles> is Eupalitin 5-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(C(OCC)=O)[C@@H](C(OCC)=O)SP(OC)(OC)=S</smiles> <smiles>C(C(OCC)=O)[C@@H](C(OCC)=O)SP(OC)(OC)=S</smiles> is A diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate that is the S-enantiomer of malathion. It is also related to or classified as diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate  .


The molecule <smiles>C(C(OCC)=O)[C@H](C(OCC)=O)SP(OC)(OC)=S</smiles> <smiles>C(C(OCC)=O)[C@H](C(OCC)=O)SP(OC)(OC)=S</smiles> is A diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate that is the R-enantiomer of malathion. It is also related to or classified as diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate  .


The molecule <smiles>OC(=O)CCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC</smiles> <smiles>OC(=O)CCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC</smiles> is 6,9,12,15,18,21-Tetracosahexaenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>O[C@@]1([C@@]2([C@](CC1)(C(=CO[C@H]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@H]3O)CO[C@@H]4OC[C@@](O)([C@@H]4O)CO)C(O)=O)[H])[H])C</smiles> <smiles>O[C@@]1([C@@]2([C@](CC1)(C(=CO[C@H]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@H]3O)CO[C@@H]4OC[C@@](O)([C@@H]4O)CO)C(O)=O)[H])[H])C</smiles> is 6-O-beta-D-Apiofuranosyl-mussaenosidic acid. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>C(C(OCC)=O)C(C(OCC)=O)SP(OC)(OC)=S</smiles> <smiles>C(C(OCC)=O)C(C(OCC)=O)SP(OC)(OC)=S</smiles> is A diester that is diethyl succinate in which position 2 is substituted by a (dimethoxyphosphorothioyl)thio group. Its functional parent is diethyl 2-sulfanylbutanedioate . It is also related to or classified as ethyl ester  .  It is also related to or classified as diester  . It is also related to or classified as organic thiophosphate .


The molecule <smiles>Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1</smiles> <smiles>Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1</smiles> is A bisbiguanide compound with a structure consisting of two (p-chlorophenyl)guanide units linked by a hexamethylene bridge. It has the role of antibacterial agent . It has the role of antiinfective agent . Its functional parent is biguanide . It is also related to or classified as biguanides , monochlorobenzenes .


The molecule <smiles>O1C(CC(O)C=2C1=CC(OC)=C(C2O)C(=O)CCC3=CC=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)(C)C</smiles> <smiles>O1C(CC(O)C=2C1=CC(OC)=C(C2O)C(=O)CCC3=CC=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)(C)C</smiles> is 6-{4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC(=O)CNC([C@H](CSC)NC(=O)CC[C@H]([NH3+])C(=O)[O-])=O</smiles> <smiles>OC(=O)CNC([C@H](CSC)NC(=O)CC[C@H]([NH3+])C(=O)[O-])=O</smiles> is A zwitterion resulting from the transfer of a proton for the carboxy group to the amino group of the L-gamma-glutamyl residue of S-methylglutathione. It is a conjugate acid of S-methyl glutathione(1-) . It is also related to or classified as zwitterion  .


The molecule <smiles>CCCCCCOC(=O)CCCCCC</smiles> <smiles>CCCCCCOC(=O)CCCCCC</smiles> is A heptanoate ester obtained by the formal condensation of the carboxy group of heptanoic acid (enanthic acid) with hexan-1-ol. It has the role of volatile oil component . It has the role of flavouring agent . It has the role of human metabolite . Its functional parent is hexan-1-ol . It is also related to or classified as heptanoate ester  .


The molecule <smiles>OC([C@H](CCC(N[C@H](C(NCC(O)=O)=O)CSC)=O)N)=O</smiles> <smiles>OC([C@H](CCC(N[C@H](C(NCC(O)=O)=O)CSC)=O)N)=O</smiles> is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a methyl group. It is also related to or classified as S-substituted glutathione  . It is also related to or classified as methyl sulfide  .


The molecule <smiles>[V++]</smiles> <smiles>[V++]</smiles> is vanadium(2+). It is also related to or classified as monoatomic dication  . It is also related to or classified as vanadium cation , divalent metal cation .


The molecule <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(OC)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(OC)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> is A sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been esterified to form its methyl ester. Its functional parent is ganglioside GM2 (18:0) . It is also related to or classified as methyl ester  . It is also related to or classified as sialotriaosylceramide .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)COC(=O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)COC(=O)C</smiles> is Formononetin 7-O-(6''-acetylglcoside). It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(NC)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(NC)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> is A sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been converted into an N-methylcarboxamide. Its functional parent is ganglioside GM2 (18:0) . It is also related to or classified as dicarboxylic acid diamide , sialotriaosylceramide .


The molecule <smiles>C=1(C=CC(=CC1)C(C)(C)C)C(C(=O)C=2C=CC=CC2C(F)(F)F)C#N</smiles> <smiles>C=1(C=CC(=CC1)C(C)(C)C)C(C(=O)C=2C=CC=CC2C(F)(F)F)C#N</smiles> is A beta-ketonitrile resulting from the hydrolysis and decarboxylation of the proherbicide cyflumetofen. It has the role of acaricide . It has the role of mitochondrial respiratory-chain inhibitor . It is also related to or classified as beta-ketonitrile , aromatic ketone , (trifluoromethyl)benzenes .


The molecule <smiles>[H]OB([O-])[O-]</smiles> <smiles>[H]OB([O-])[O-]</smiles> is hydrogenborate. It is a conjugate acid of borate . It is also related to or classified as borate ion .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(CC=C(C)C)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(CC=C(C)C)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C</smiles> is 3'-Prenylapigenin 7-[rhamnosyl-(1->6)-glucoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12</smiles> is A 2',3'-cyclic nucleotide(1-) which is obtained from 2',3'-cyclic GMP by removal of a proton from the cyclic phosphate group. It is also related to or classified as 2',3'-cyclic nucleotide(1-)  .


The molecule <smiles>[O-]C([C@H](CCC(N[C@H](C(NCC([O-])=O)=O)CSSC)=O)[NH3+])=O</smiles> <smiles>[O-]C([C@H](CCC(N[C@H](C(NCC([O-])=O)=O)CSSC)=O)[NH3+])=O</smiles> is an S-substituted glutathione(1-) resulting from the protonation of the primary amino group and the deprotonation of both of the carboxy groups of S-methylthio glutathione. The major microspecies at pH 7.3. Its functional parent is glutathionate(1-) . It is also related to or classified as S-substituted glutathione(1-)  .


The molecule <smiles>C(C/C=C\CCCCCCCCCCC)CCC(=O)[O-]</smiles> <smiles>C(C/C=C\CCCCCCCCCCC)CCC(=O)[O-]</smiles> is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of petroselinic acid. The major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as octadecenoate  . It is also related to or classified as unsaturated fatty acid anion .


The molecule <smiles>[O-]C([C@H](CCC(N[C@H](C(NCC([O-])=O)=O)CSC)=O)[NH3+])=O</smiles> <smiles>[O-]C([C@H](CCC(N[C@H](C(NCC([O-])=O)=O)CSC)=O)[NH3+])=O</smiles> is an S-substituted glutathione(1-) resulting from the protonation of the primary amino group and the deprotonation of both of the carboxy groups of S-methyl glutathione. The major microspecies at pH 7.3. It is also related to or classified as S-substituted glutathione(1-)  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C5=CC(O)=C(O)C(O)=C5</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C5=CC(O)=C(O)C(O)=C5</smiles> is 6''-O-Galloylquercimeritrin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>S(CC([C@H]([C@@H](COP(=O)([O-])[O-])O)O)=O)C</smiles> <smiles>S(CC([C@H]([C@@H](COP(=O)([O-])[O-])O)O)=O)C</smiles> is an organophosphate oxoanion that is the dianion of 1-methylthio-D-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major microspecies at pH 7.3. Its functional parent is D-xylulose 5-phosphate(2-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>NC(CCC(N)=O)C([O-])=O</smiles> <smiles>NC(CCC(N)=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of glutamine, arising from deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>O1C2C(OC3=C2C=4N(C=5C(C(=O)C4C(O)=C3)=CC=CC5)C)C(O)(C1)C</smiles> <smiles>O1C2C(OC3=C2C=4N(C=5C(C(=O)C4C(O)=C3)=CC=CC5)C)C(O)(C1)C</smiles> is Rutagravine. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(N)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(N)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> is A sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been converted into a carboxamide. Its functional parent is ganglioside GM2 (18:0) . It is also related to or classified as dicarboxylic acid diamide , sialotriaosylceramide .


The molecule <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)N)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)N)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> is A glycosphingolipid that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose linked (1<->1') to sphingosine [(2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol].  A synthetic modification of the natural ganglioside GM2. It is also related to or classified as glycosphingolipid .


The molecule <smiles>O(C1=C(OC)C=C(C=C1)/C=C/COC(=O)/C(/C)=C\C)C(=O)/C(/C)=C\C</smiles> <smiles>O(C1=C(OC)C=C(C=C1)/C=C/COC(=O)/C(/C)=C\C)C(=O)/C(/C)=C\C</smiles> is Coniferyl diangelate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)C)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)C)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> is A sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is acetyl. A synthetic modification of the natural ganglioside GM2. It is also related to or classified as sialotriaosylceramide .


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C(=O)N[C@@H](CCCC[NH3+])C([O-])=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C(=O)N[C@@H](CCCC[NH3+])C([O-])=O</smiles> is trianion of UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine. It is also related to or classified as dicarboxylic acid anion , organophosphate oxoanion .


The molecule <smiles>OC(CC(O)CCC1=CC(OC)=C(O)C=C1)CCCCCCC</smiles> <smiles>OC(CC(O)CCC1=CC(OC)=C(O)C=C1)CCCCCCC</smiles> is 8-Gingediol. It is also related to or classified as glycol  .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> is A sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is pentanoyl. A synthetic modification of the natural ganglioside GM2. It is also related to or classified as sialotriaosylceramide .


The molecule <smiles>[Cr+5]</smiles> <smiles>[Cr+5]</smiles> is chromium(5+). It is also related to or classified as monoatomic pentacation  . It is also related to or classified as chromium cation .


The molecule <smiles>OC(CC(O)CCC1=CC(OC)=C(O)C=C1)CCCCC</smiles> <smiles>OC(CC(O)CCC1=CC(OC)=C(O)C=C1)CCCCC</smiles> is 6-Gingediol. It is also related to or classified as glycol  .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> is A sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is octanoyl. A synthetic modification of the natural ganglioside GM2. It is also related to or classified as sialotriaosylceramide .


The molecule <smiles>O1[C@](C(O)[C@@H](O)[C@H](O)C1CO)(C2=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)COC(=O)/C=C/C4=CC(OC)=C(O)C=C4)C=C5OC(=CC(=O)C5=C2O)C6=CC=C(O)C=C6)[H]</smiles> <smiles>O1[C@](C(O)[C@@H](O)[C@H](O)C1CO)(C2=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)COC(=O)/C=C/C4=CC(OC)=C(O)C=C4)C=C5OC(=CC(=O)C5=C2O)C6=CC=C(O)C=C6)[H]</smiles> is Isovitexin 7-O-beta-[6'''-O-(E)-p-feruloyl]glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=C[C@H](O)CC4)C)(CC2)[H])[H])(CC1)[H])C</smiles> <smiles>O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=C[C@H](O)CC4)C)(CC2)[H])[H])(CC1)[H])C</smiles> is 3alpha-Hydroxy-androst-4-ene-17-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> is A sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is hexadecanoyl. A synthetic modification of the natural ganglioside GM2. It is also related to or classified as sialotriaosylceramide .


The molecule <smiles>[H+].OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccc(Cl)cc1)c1ccccn1</smiles> <smiles>[H+].OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccc(Cl)cc1)c1ccccn1</smiles> is an organic cation that is the conjugate acid of bepotastine. It is a conjugate acid of bepotastine . It is also related to or classified as organic cation .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC(CC(=O)C3C=C2)C4=CC=C(OC)C=C4)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC(CC(=O)C3C=C2)C4=CC=C(OC)C=C4)C</smiles> is 4'-Methylliquiritigenin 7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N[C@H](C(=O)O)[C@H](O)C</smiles> <smiles>C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N[C@H](C(=O)O)[C@H](O)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-threonine. Its functional parent is L-threonine . Its functional parent is L-tyrosine . It is also related to or classified as dipeptide  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=C2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=C2)CO</smiles> is Naringenin 4'-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N[C@H](C(=O)O)CO</smiles> <smiles>C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N[C@H](C(=O)O)CO</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-serine. Its functional parent is L-serine . Its functional parent is L-tyrosine . It is also related to or classified as dipeptide  .


The molecule <smiles>O[Bi]1Oc2cc(cc(O)c2O1)C(O)=O</smiles> <smiles>O[Bi]1Oc2cc(cc(O)c2O1)C(O)=O</smiles> is bismuth subgallate. It has the role of astringent . It is also related to or classified as bismuth coordination entity .


The molecule <smiles>[H]C(=O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H](O)COS([O-])(=O)=O</smiles> <smiles>[H]C(=O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H](O)COS([O-])(=O)=O</smiles> is dianion of 2-N,6-O-disulfo-D-glucosamine arising from deprotonation of both sulfate OH groups; major species at pH 7.3. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>O1CC(=NC=C1)C(O)=O</smiles> <smiles>O1CC(=NC=C1)C(O)=O</smiles> is Codopiloic acid. It is also related to or classified as azetidine-2-carboxylic acid  . It is also related to or classified as organonitrogen heterocyclic compound .


The molecule <smiles>C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N2[C@H](C(=O)O)CCC2</smiles> <smiles>C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N2[C@H](C(=O)O)CCC2</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-proline. Its functional parent is L-proline . Its functional parent is L-tyrosine . It is also related to or classified as dipeptide  .


The molecule <smiles>O(C(=O)CCCCCCCCCCCCC=CCCCCC)C/C(/C)=C\C#N</smiles> <smiles>O(C(=O)CCCCCCCCCCCCC=CCCCCC)C/C(/C)=C\C#N</smiles> is 3-O-14,15-Eicosylenoyl-1-cyano-2-methyl-1,2-propene. It is also related to or classified as nitrile  . It is also related to or classified as fatty acid ester  .


The molecule <smiles>O[C@H]1[C@@]([C@@]2([C@](C3[C@](CC2)([C@@]4(C(=CC3OC)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H]</smiles> <smiles>O[C@H]1[C@@]([C@@]2([C@](C3[C@](CC2)([C@@]4(C(=CC3OC)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)([C@@H](CCC=C(C)C)C)[H]</smiles> is Hebevinoside IV.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N[C@H](C(=O)O)CC(=O)O</smiles> <smiles>C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N[C@H](C(=O)O)CC(=O)O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-aspartic acid. Its functional parent is L-aspartic acid . Its functional parent is L-tyrosine . It is also related to or classified as dipeptide  .


The molecule <smiles>[Cr++]</smiles> <smiles>[Cr++]</smiles> is chromium(2+). It is also related to or classified as monoatomic dication  . It is also related to or classified as chromium cation , divalent metal cation .


The molecule <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCC=CCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCC=CCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> is A sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is octadec-9-enoyl. A synthetic modification of the natural ganglioside GM2. It is also related to or classified as sialotriaosylceramide .


The molecule <smiles>[H][C@]12CN3C(=O)CCC[C@]3([H])[C@]([H])(C[NH+]3CCCC[C@@]13[H])C2</smiles> <smiles>[H][C@]12CN3C(=O)CCC[C@]3([H])[C@]([H])(C[NH+]3CCCC[C@@]13[H])C2</smiles> is an organic cation that is the conjugate acid of lupanine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of lupanine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1</smiles> <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1</smiles> is A tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 5 and 8. While it is found in low concentrations in many vegetable oils, only cottonseed oil contains significant amounts. It has the role of plant metabolite . It has the role of food component . It is also related to or classified as tocopherol  . It is also related to or classified as vitamin E .


The molecule <smiles>C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N[C@H](C(=O)O)CC(=O)N</smiles> <smiles>C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N[C@H](C(=O)O)CC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-asparagine. Its functional parent is L-asparagine . Its functional parent is L-tyrosine . It is also related to or classified as dipeptide  .


The molecule <smiles>Oc1ccc(cc1)-c1coc2cc([O-])ccc2c1=O</smiles> <smiles>Oc1ccc(cc1)-c1coc2cc([O-])ccc2c1=O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of daidzein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor . It has the role of antineoplastic agent . It has the role of plant metabolite . It has the role of phytoestrogen . It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>OC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1</smiles> <smiles>OC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1</smiles> is A dicarboxylic acid monoamide that is the mono-(3,4-dichloroanilide) of malonic acid. Its functional parent is malonamic acid . It is a conjugate acid of N-(3,4-dichlorophenyl)malonamate . It is also related to or classified as dichlorobenzene  . It is also related to or classified as monocarboxylic acid , dicarboxylic acid monoamide .


The molecule <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> is A sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is tetracosanoyl. A synthetic modification of the natural ganglioside GM2. It is also related to or classified as sialotriaosylceramide .


The molecule <smiles>NC(=O)CCC([NH3+])C(O)=O</smiles> <smiles>NC(=O)CCC([NH3+])C(O)=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of glutamine, arising from protonation of the amino group. It is a conjugate acid of glutamine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(CC1=O)[H])C</smiles> <smiles>O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(CC1=O)[H])C</smiles> is 16-Oxoandrostenediol. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)O)[C@@H](C)O</smiles> <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)O)[C@@H](C)O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-threonine. Its functional parent is L-tryptophan . Its functional parent is L-threonine . It is also related to or classified as dipeptide  .


The molecule <smiles>O(C1=CC=C(CC(=O)C(OC)=O)C=C1)C</smiles> <smiles>O(C1=CC=C(CC(=O)C(OC)=O)C=C1)C</smiles> is Methyl 3-(4-methoxyphenyl)-2-oxopropanoate. Its functional parent is pyruvic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N3[C@H](C(=O)O)CCC3</smiles> <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N3[C@H](C(=O)O)CCC3</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-proline. Its functional parent is L-tryptophan . Its functional parent is L-proline . It is also related to or classified as dipeptide  .


The molecule <smiles>S(OC1C(O)C(OC(OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(O)C=C3)C1O)CO)(O)(=O)=O</smiles> <smiles>S(OC1C(O)C(OC(OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(O)C=C3)C1O)CO)(O)(=O)=O</smiles> is (Z)-Resveratrol 3-(3''-sulfoglucoside). It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)O)[C@@H](C)CC</smiles> <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)O)[C@@H](C)CC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-isoleucine. Its functional parent is L-tryptophan . Its functional parent is L-isoleucine . It is also related to or classified as dipeptide  .


The molecule <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)O)CC(=O)N</smiles> <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)O)CC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-asparagine. Its functional parent is L-tryptophan . Its functional parent is L-asparagine . It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O</smiles> is trianion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-) arising from deprotonation of diphosphate and carboxy groups and protonation of the side-chain amino group of the lysyl residue; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion , peptide anion .


The molecule <smiles>OC(CCCCCC(O)=O)/C=C/C=C\C/C=C\C=C\C(O)C/C=C\CC</smiles> <smiles>OC(CCCCCC(O)=O)/C=C/C=C\C/C=C\C=C\C(O)C/C=C\CC</smiles> is 7(S),17(S)-dihydroxy-8(E),10(Z),13(Z),15(E),19(Z)-Docosapentaenoic Acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>O1C2(C1(C(=O)C=3C(C2=O)=CC=CC3)C4=CC=CC=C4)CC(O)=O</smiles> <smiles>O1C2(C1(C(=O)C=3C(C2=O)=CC=CC3)C4=CC=CC=C4)CC(O)=O</smiles> is 2-Carboxymethyl-3-phenyl-2,3-epoxy-1,4-naphthoquinone. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>C(=O)([C@@H](N)[C@H](O)C)N[C@H](C(=O)O)[C@@H](C)CC</smiles> <smiles>C(=O)([C@@H](N)[C@H](O)C)N[C@H](C(=O)O)[C@@H](C)CC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-threonine with the amino group of L-isoleucine. Its functional parent is L-threonine . Its functional parent is L-isoleucine . It is also related to or classified as dipeptide  .


The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C</smiles> <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C</smiles> is 3alpha,17alpha-Dihydroxy-5beta-androstane. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>O1C(C=CC=2C=3N(C4=C(C(=O)C3C(O)=CC12)C=CC(OC)=C4O)C)(C)C</smiles> <smiles>O1C(C=CC=2C=3N(C4=C(C(=O)C3C(O)=CC12)C=CC(OC)=C4O)C)(C)C</smiles> is 2',2'-Dimethyl(pyrano-5',6':3:4)-1,5-dihydroxy-6-methoxy-10-methylacridone. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>C(=O)([C@@H](N)CO)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2</smiles> <smiles>C(=O)([C@@H](N)CO)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-serine with the amino group of L-tryptophan. Its functional parent is L-tryptophan . Its functional parent is L-serine . It is also related to or classified as dipeptide  .


The molecule <smiles>O=C(CCc1ccccc1)c1ccccc1</smiles> <smiles>O=C(CCc1ccccc1)c1ccccc1</smiles> is A member of the class of dihydrochalcones that is acetophenone in which one of the hydrogens of the methyl group is replaced by a benzyl group. It has the role of plant metabolite . It is also related to or classified as dihydrochalcones .


The molecule <smiles>[C@@H](NC([C@H]1NCCC1)=O)(C(=O)O)CCSC</smiles> <smiles>[C@@H](NC([C@H]1NCCC1)=O)(C(=O)O)CCSC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-methionine. Its functional parent is L-methionine . Its functional parent is L-proline . It is also related to or classified as dipeptide  .


The molecule <smiles>[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(CCCCCCC/C=C\CCCCCCCC)=O)([O-])=O)O)([O-])=O)COC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(CCCCCCC/C=C\CCCCCCCC)=O)([O-])=O)O)([O-])=O)COC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is 1,1',2-trioleoyl-2'-palmitoyl-cardiolipin(2-). Its functional parent is oleate . Its functional parent is hexadecanoate . It is also related to or classified as cardiolipin 70:3(2-)  .


The molecule <smiles>O(C(C(O)C)C1=C(OC(=O)C(CC)C)C=CC(OC)=C1)CC</smiles> <smiles>O(C(C(O)C)C1=C(OC(=O)C(CC)C)C=CC(OC)=C1)CC</smiles> is 2-(1-Ethoxy-2-hydroxy)propyl-4-methoxyphenol-2-methyl-butyrate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C(=O)([C@@H](N)CC1=CC=CC=C1)N[C@H](C(=O)O)CCCCN</smiles> <smiles>C(=O)([C@@H](N)CC1=CC=CC=C1)N[C@H](C(=O)O)CCCCN</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of L-lysine. Its functional parent is L-phenylalanine . Its functional parent is L-lysine . It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1</smiles> <smiles>[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1</smiles> is trianion of 5,6,7,8-tetrahydromethanopterin arising from deprotonation of carboxy and phosphate OH groups; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(=O)([C@@H](N)CCSC)N[C@H](C(=O)O)CC(=O)N</smiles> <smiles>C(=O)([C@@H](N)CCSC)N[C@H](C(=O)O)CC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-methionine with the amino group of L-asparagine. Its functional parent is L-methionine . Its functional parent is L-asparagine . It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@]12C[C@@H](O)[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@]12C[C@@H](O)[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2</smiles> is A 3-oxo-5beta-steroid that is 5beta-cholestan-3-one bearing an additional hydroxy substituent at position 7alpha . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 3-oxo-5beta-steroid  . It is also related to or classified as 7alpha-hydroxy steroid  .


The molecule <smiles>[H]OCl(=O)=O</smiles> <smiles>[H]OCl(=O)=O</smiles> is chloric acid. It is a conjugate acid of chlorate . It is also related to or classified as chlorine oxoacid .


The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@@H](C)CC</smiles> <smiles>N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@@H](C)CC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-threonine. Its functional parent is L-threonine . Its functional parent is L-isoleucine . It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)C1=COC(=O)C=C1</smiles> <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)C1=COC(=O)C=C1</smiles> is hellebrigenin. It has the role of autophagy inducer . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of antileishmanial agent . It has the role of animal metabolite . It has the role of plant metabolite . Its functional parent is 5beta-bufanolide .   It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as steroid aldehyde , steroid lactone , 14beta-hydroxy steroid , 19-oxo steroid , 5beta-hydroxy steroid .


The molecule <smiles>O=[Bi]OC(=O)O[Bi]=O</smiles> <smiles>O=[Bi]OC(=O)O[Bi]=O</smiles> is bismuth subcarbonate. Its functional parent is carbonic acid . It is also related to or classified as bismuth coordination entity , one-carbon compound .


The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)[C@@H](C)CC</smiles> <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)[C@@H](C)CC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-lysine. Its functional parent is L-isoleucine . Its functional parent is L-lysine . It is also related to or classified as dipeptide  .


The molecule <smiles>[H]OB(O[H])O[H]</smiles> <smiles>[H]OB(O[H])O[H]</smiles> is boric acid. It has the role of astringent . It is a conjugate acid of dihydrogenborate . It is also related to or classified as boric acids .


The molecule <smiles>[H][Sn](CCCC)(CCCC)CC(O)CC</smiles> <smiles>[H][Sn](CCCC)(CCCC)CC(O)CC</smiles> is A 1-stannylbutan-2-ol carrying two butyl groups on the tin atom. It is also related to or classified as 1-stannylbutan-2-ols .


The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)[C@@H](C)CC</smiles> <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)[C@@H](C)CC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-aspartic acid. Its functional parent is L-aspartic acid . Its functional parent is L-isoleucine . It is also related to or classified as dipeptide  .


The molecule <smiles>O(C(C(O)C)C1=C(O)C=CC(OC)=C1)CC</smiles> <smiles>O(C(C(O)C)C1=C(O)C=CC(OC)=C1)CC</smiles> is 2-(1-Ethoxy-2-hydroxy)propyl-4-methoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[V+]</smiles> <smiles>[V+]</smiles> is vanadium(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as vanadium cation .


The molecule <smiles>C(=O)([C@@H](N)CC=1N=CNC1)N[C@H](C(=O)O)CC=2C=CC=CC2</smiles> <smiles>C(=O)([C@@H](N)CC=1N=CNC1)N[C@H](C(=O)O)CC=2C=CC=CC2</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-histidine with the amino group of L-phenylalanine. Its functional parent is L-histidine . Its functional parent is L-phenylalanine . It is also related to or classified as dipeptide  .


The molecule <smiles>C(=O)([C@@H](N)CC=1N=CNC1)N[C@H](C(=O)O)[C@@H](C)CC</smiles> <smiles>C(=O)([C@@H](N)CC=1N=CNC1)N[C@H](C(=O)O)[C@@H](C)CC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-histidine with the amino group of L-isoleucine. Its functional parent is L-histidine . Its functional parent is L-isoleucine . It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo]4(=O)(SC5=C(S4)[C@]4([H])NC6=C(N[C@]4([H])O[C@@H]5COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C4N=C(N)NC5=O)N=C(N)NC6=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3</smiles> <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo]4(=O)(SC5=C(S4)[C@]4([H])NC6=C(N[C@]4([H])O[C@@H]5COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C4N=C(N)NC5=O)N=C(N)NC6=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of molybdate-bis(molybdopterin guanine dinucleotide); major species at pH 7.3. It is also related to or classified as Mo-molybdopterin cofactor , organophosphate oxoanion .


The molecule <smiles>[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(CCCCCCC/C=C\CCCCCCCC)=O)([O-])=O)O)([O-])=O)COC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(CCCCCCC/C=C\CCCCCCCC)=O)([O-])=O)O)([O-])=O)COC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is 1,1',2-trioleoyl-2'-palmitoleoyl-cardiolipin(2-). Its functional parent is oleate . Its functional parent is palmitoleate . It is also related to or classified as cardiolipin 70:4(2-)  .


The molecule <smiles>C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)O)[C@@H](C)CC</smiles> <smiles>C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)O)[C@@H](C)CC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of L-isoleucine. Its functional parent is L-glutamic acid . Its functional parent is L-isoleucine . It is also related to or classified as dipeptide  .


The molecule <smiles>[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(CCCCCCC/C=C\CCCCCCCC)=O)([O-])=O)O)([O-])=O)COC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>[C@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(CCCCCCC/C=C\CCCCCCCC)=O)([O-])=O)O)([O-])=O)COC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is 1,1',2-trioleoyl-2'-linoleoyl-cardiolipin(2-). Its functional parent is linoleate . Its functional parent is oleate . It is also related to or classified as cardiolipin 72:5(2-)  .


The molecule <smiles>NC(=O)C[C@@H]([NH3+])C([O-])=O</smiles> <smiles>NC(=O)C[C@@H]([NH3+])C([O-])=O</smiles> is A D-alpha-amino acid zwitterion that is D-asparagine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion  .


The molecule <smiles>C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)O)CCC(=O)N</smiles> <smiles>C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)O)CCC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of L-glutamine. Its functional parent is L-glutamic acid . Its functional parent is L-glutamine . It is also related to or classified as dipeptide  .


The molecule <smiles>CN(C(=O)C1=CC2=C(OC(F)(F)O2)C=C1)C1=CC=CC(C(=O)NC2=C(Br)C=C(C=C2OC(F)F)C(F)(C(F)(F)F)C(F)(F)F)=C1F</smiles> <smiles>CN(C(=O)C1=CC2=C(OC(F)(F)O2)C=C1)C1=CC=CC(C(=O)NC2=C(Br)C=C(C=C2OC(F)F)C(F)(C(F)(F)F)C(F)(F)F)=C1F</smiles> is A benzamide resulting from the formal condensation of the carboxy group of 3-{[(2,2-difluoro-1,3-benzodioxol-5-yl)carbonyl](methyl)amino}-2-fluorobenzoic acid with the amino group of 2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline. It is an insecticide developed by Jiangsu Yangnong Chemical Co., Ltd. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  .      It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzamides , aromatic ether , bromobenzenes , benzodioxoles , organofluorine insecticide .


The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCC(=O)N</smiles> <smiles>N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-valine. Its functional parent is L-valine . Its functional parent is L-glutamine . It is also related to or classified as dipeptide  .


The molecule <smiles>O1C(C1)(COC(=O)C(CC)C)C2=C(OC(=O)C(C)C)C=C(C=C2)C</smiles> <smiles>O1C(C1)(COC(=O)C(CC)C)C2=C(OC(=O)C(C)C)C=C(C=C2)C</smiles> is 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>OC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1</smiles> <smiles>OC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1</smiles> is A organochlorine compound comprising acetic acid having two 4-chlorophenyl substituents attached at the 2-position. Its functional parent is acetic acid . It is also related to or classified as monocarboxylic acid , monochlorobenzenes .


The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC=1C=CC(=CC1)O)CCC(=O)N</smiles> <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC=1C=CC(=CC1)O)CCC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-glutamine  with the amino group of L-tyrosine. Its functional parent is L-tyrosine . Its functional parent is L-glutamine . It is also related to or classified as dipeptide  .


The molecule <smiles>OC(=O)\C=C\C=C\C=C\CCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>OC(=O)\C=C\C=C\C=C\CCCCCCCCCCCCCCCCCCCCCC</smiles> is Nonacosa-trienoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2)CCC(=O)N</smiles> <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2)CCC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of  L-tryptophan. Its functional parent is L-tryptophan . Its functional parent is L-glutamine . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(C)C(\C([O-])=O)=C\C([O-])=O</smiles> <smiles>CC(C)C(\C([O-])=O)=C\C([O-])=O</smiles> is dicarboxylate anion of 2-isopropylmaleic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC=1C=CC=CC1)CCC(=O)N</smiles> <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC=1C=CC=CC1)CCC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-phenylalanine. Its functional parent is L-phenylalanine . Its functional parent is L-glutamine . It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo]4(=O)(SC5=C(S4)[C@]4([H])NC6=C(N[C@]4([H])O[C@@H]5COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C4N=C(N)NC5=O)N=C(N)NC6=O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3</smiles> <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo]4(=O)(SC5=C(S4)[C@]4([H])NC6=C(N[C@]4([H])O[C@@H]5COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C4N=C(N)NC5=O)N=C(N)NC6=O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3</smiles> is an Mo-molybdopterin cofactor comprising two molecules of molybdopterin guanine dinucleotide attached via their sulfur atoms to a central Mo(=O) moiety. It is a conjugate acid of Mo(=O)-bis(molybdopterin guanine dinucleotide)(4-) . It is also related to or classified as Mo-molybdopterin cofactor , molybdopterin dinucleotide .


The molecule <smiles>COc1ccc(cc1)C1COc2cc(O)cc(O)c2C1=O</smiles> <smiles>COc1ccc(cc1)C1COc2cc(O)cc(O)c2C1=O</smiles> is A hydroxyisoflavanone that is the 2,3-dihydro derivative of biochanin A. It has the role of metabolite . It has the role of antifungal agent . Its functional parent is biochanin A . It is a conjugate acid of 2,3-dihydrobiochanin A(1-) . It is also related to or classified as hydroxyisoflavanone , methoxyisoflavanone .


The molecule <smiles>CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyhexanoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCC(=O)N</smiles> <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-leucine. Its functional parent is L-leucine . Its functional parent is L-glutamine . It is also related to or classified as dipeptide  .


The molecule <smiles>O1C(C(O)(C)C)CC2=C1N(C3=C(C2=O)C=C(O)C=C3)C</smiles> <smiles>O1C(C(O)(C)C)CC2=C1N(C3=C(C2=O)C=C(O)C=C3)C</smiles> is Ribaline. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CCC(=O)N</smiles> <smiles>N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CCC(=O)N</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of  L-asparagine. Its functional parent is L-asparagine . Its functional parent is L-glutamine . It is also related to or classified as dipeptide  .


The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)C7(C)C)[H])[H])C</smiles> <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)C7(C)C)[H])[H])C</smiles> is Siamenoside I.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>C(=O)([C@@H](N)CC(=O)O)N[C@H](C(=O)O)[C@H](O)C</smiles> <smiles>C(=O)([C@@H](N)CC(=O)O)N[C@H](C(=O)O)[C@H](O)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-aspartic acid with the amino group of L-threonine. Its functional parent is L-threonine . Its functional parent is L-aspartic acid . It is also related to or classified as dipeptide  .


The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=C(OC)C(OC)=C(O)C=C3</smiles> <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=C(OC)C(OC)=C(O)C=C3</smiles> is Sphaerosin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CSCC[C@H](NC(=O)[C@@H]([NH3+])CC([O-])=O)C([O-])=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@@H]([NH3+])CC([O-])=O)C([O-])=O</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the aspartyl amino group of Asp-Met. Major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>C1=CC=CC(C(C2=CC=CC=C2)(C(OCC3[N+](CCCC3)(C)C)=O)O)=C1.S(=O)(=O)(OC)[O-]</smiles> <smiles>C1=CC=CC(C(C2=CC=CC=C2)(C(OCC3[N+](CCCC3)(C)C)=O)O)=C1.S(=O)(=O)(OC)[O-]</smiles> is bevonium methyl sulfate. It is also related to or classified as piperidines , glycolate ester , azaheterocycle sulfate salt .


The molecule <smiles>C(=O)([C@@H](N)CC(=O)O)N[C@H](C(=O)O)CCSC</smiles> <smiles>C(=O)([C@@H](N)CC(=O)O)N[C@H](C(=O)O)CCSC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-aspartic acid  with the amino group of L-methionine. Its functional parent is L-methionine . Its functional parent is L-aspartic acid . It is a conjugate acid of Asp-Met(1-) . It is also related to or classified as dipeptide  .


The molecule <smiles>S1[C@]2(N(CCC2)[C@@H](S[C@@H]1C)C)[H]</smiles> <smiles>S1[C@]2(N(CCC2)[C@@H](S[C@@H]1C)C)[H]</smiles> is Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine. It is also related to or classified as organic heteromonocyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>OC(=O)C=CC=CC=CCCCCCCCCCCCCCCCCC</smiles> <smiles>OC(=O)C=CC=CC=CCCCCCCCCCCCCCCCCC</smiles> is Tetracosatrienoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2</smiles> <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2</smiles> is A dipeptide obtained by formal condensation of the carboxy group of  L-asparagine with the amino group of L-tryptophan. Its functional parent is L-tryptophan . Its functional parent is L-asparagine . It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@@](C1)(C[C@@]2(C)O)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31OC2=O</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@@](C1)(C[C@@]2(C)O)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31OC2=O</smiles> is A C19-gibberellin, initially identified in Gibberella fujikuroi; it differs from gibberellin A1 in the absence of an OH group at C-7 and the substitution of the methylidene grouping at C-8 by alpha-OH and beta-Me groups (gibbane numberings).  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CC1=CC=CC=C1</smiles> <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CC1=CC=CC=C1</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-phenylalanine. Its functional parent is L-asparagine . Its functional parent is L-phenylalanine . It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O</smiles> is a branched N-glycan derivative that is an undecasaccharide derivative consisting of nine D-mannosyl residues and two N-acetylglucosamine residues (one at the reducing end). It is a N-glycan derivative, a high-mannose oligosaccharide and a polysaccharide derivative.


The molecule <smiles>C[C@H](C1=CNC2=CC=CC=C21)[C@@H](C(=O)[O-])O</smiles> is a (2S)-2-hydroxy monocarboxylic acid anion that is the conjugate base of indolmycenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an indolmycenic acid.


The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is an L-Fucp-(1->2)-[D-Galp-(1->3)]-D-Galp in which the disubstituted D-galactosyl residue has beta- configuration at the anomeric centre, while the L-fucosyl group at position 2 and the D-galactosyl group at position 3 have alpha- and beta- configuration, respectively. It is also related to or classified as L-Fucp-(1->2)-[D-Galp-(1->3)]-D-Galp  .


The molecule <smiles>C(/C=C/CCC)(O)=O</smiles> <smiles>C(/C=C/CCC)(O)=O</smiles> is the (E)-stereoisomer of hexenoic acid. It has the role of metabolite . It is a conjugate acid of (2E)-hexenoate . It is also related to or classified as 2-hexenoic acid  .


The molecule <smiles>CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O</smiles> is a pterin derivative that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 6 respectively. The parent of the class of biopterins; the L-erythro isomer occurs widely in nature. It has a role as a metabolite and a coenzyme.


The molecule <smiles>[H+].[Cl-].Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C</smiles> <smiles>[H+].[Cl-].Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C</smiles> is the hydrochloride salt of alosetron. It has the role of serotonergic antagonist . It has the role of antiemetic . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)O)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide comprised of a trisaccharide chain of N-acetyl-alpha-neuraminic acid, 6-O-sulfo-beta-D-glactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4), to the GlcNAC residue of which is also linked (1->3) an alpha-L-fucose residue. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4(C5=CC(=C(C(=C5C(=O)C=C4[C@]3(CC2)C)CO)OC)O)C)C)(C)C(=O)O</smiles> is a pentacyclic triterpenoid with formula C30H40O6, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a carbopolycyclic compound, an enone, an oxo monocarboxylic acid, an aromatic primary alcohol, a pentacyclic triterpenoid, a cyclic terpene ketone and a member of guaiacols.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO</smiles> is (8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O</smiles> is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which a hydrogen at the 3 pro-S position is replaced by a 3-oxododecanamido group. It has a role as an epitope. It derives from a 3-oxolauric acid.


The molecule <smiles>[Na+].OCCN1CCN(CC1)CCS([O-])(=O)=O</smiles> <smiles>[Na+].OCCN1CCN(CC1)CCS([O-])(=O)=O</smiles> is sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate. It is also related to or classified as organic sodium salt , N-(2-hydroxyethyl)piperazine , N-(sulfoalkyl)piperazine .


The molecule <smiles>COC1=C(C=C2C([NH2+]CCC2=C1)CC3=CC(=C(C=C3)O)OC)O</smiles> is the conjugate acid of nororientaline; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a nororientaline.


The molecule <smiles>CC1=C(C2=C(C=C1)C(=O)C3=CC=CC(=C3O2)CC(=O)O)C</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 5,6-dimethyl-9-oxoxanthen-4-yl group. It has a role as an antineoplastic agent. It is a member of xanthones and a monocarboxylic acid.


The molecule <smiles>OCCCCCCCC\C=C/CCCCCCCC(O)=O</smiles> <smiles>OCCCCCCCC\C=C/CCCCCCCC(O)=O</smiles> is an omega-hydroxy fatty acid that is 18-hydroxyoctadecanoic acid which has been dehydrogenated to introduce a trans double bond at the 9-10 position. It has the role of plant metabolite . Its functional parent is oleic acid . It is a conjugate acid of 18-hydroxyoleate .  It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as hydroxy monounsaturated fatty acid , straight-chain fatty acid .


The molecule <smiles>C#CCOCCOCCOCCC(C(=O)NCCN(CC(=O)NCCN)CC(=O)NCCN)C(=O)NCCN(CC(=O)NCCN)CC(=O)NCCN</smiles> is a dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl branch and with a 2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl substituent at C-2.


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C(=C3)CO)O</smiles> is a monohydroxyanthraquinone that is 9,10-anthraquinone substituted by a hydroxy group at position 2 and a hydroxymethyl group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is a primary alcohol and a monohydroxyanthraquinone.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=O)C=CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O</smiles> is a monosaccharide derivative resulting from the formal condensation of the hydroxy group of 2-methyl-4-oxo-4H-pyran-3-yl beta-D-glucopyranoside with the carboxy group of 3-hydroxy-3-methylglutaric acid. It has a role as a plant metabolite. It is a dicarboxylic acid monoester, a tertiary alcohol, a monosaccharide derivative and a beta-D-glucoside. It derives from a 3-hydroxy-2-methyl-4-pyrone, a beta-D-glucose and a 3-hydroxy-3-methylglutaric acid.


The molecule <smiles>O1CCC2=C1N=C3C(=C2)C=CC=C3OC</smiles> <smiles>O1CCC2=C1N=C3C(=C2)C=CC=C3OC</smiles> is 2,3-dihydro-8-methoxyfuro(2,3-b)quinoline. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>CN1CCN(CC1)C(=S)NC2=CC=C(C=C2)NC3=CC=C(C=C3)[N+](=O)[O-]</smiles> is a thiourea resulting from the formal condensation of the secondary amino group of 1-methylpiperazine and the primary amino group of N-(4-nitrophenyl)benzene-1,4-diamine with carbonothioic O,O-acid. It has a role as an antinematodal drug. It is a C-nitro compound, a N-methylpiperazine, a member of thioureas and a secondary amino compound. It derives from a diphenylamine.


The molecule <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CCCc1ccccc1)CCCc1ccccc1</smiles> <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CCCc1ccccc1)CCCc1ccccc1</smiles> is the citrate salt of alverine, resulting from the reaction of equimolar amounts of alvarine and citric acid. An antispasmodic that acts directly on intestinal and uterine smooth muscle, it is used in the treatment of irritable bowel syndrome. It has the role of cholinergic antagonist . It has the role of antispasmodic drug . It is also related to or classified as organoammonium salt , citrate salt .


The molecule <smiles>C1CCC(CC1)NC(=O)N2CC3(C2)[C@@H]([C@@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1CCC(CC1)NC(=O)N2CC3(C2)[C@@H]([C@@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is (2R,3R)-N-cyclohexyl-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>Cl.CCN(CCCc1ccccc1)CCCc1ccccc1</smiles> <smiles>Cl.CCN(CCCc1ccccc1)CCCc1ccccc1</smiles> is the hydrochloride salt of alverine. It has the role of antispasmodic drug . It is also related to or classified as hydrochloride , organoammonium salt .