anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C(=O)(C1=C(C(=CC=C1)N(C(C2=CC=CC=C2)=O)C)F)NC3=C(C=C(C=C3Br)C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F C(=O)(C1=C(C(=CC=C1)N(C(C2=CC=CC=C2)=O)C)F)NC3=C(C=C(C=C3Br)C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F is A benzamide obtained by formal condensation of the carboxy group of 3-[benzoyl(methyl)amino]-2-fluorobenzoic acid with the amino group of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline. An insecticide that exhibits high larvicidal activity against Spodoptera litura and is effective against pests with resistance to cyclodienes and fipronil. It has the role of insecticide . It has the role of agrochemical . It has the role of GABA antagonist .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzamides , bromobenzenes , organofluorine insecticide , (trifluoromethyl)benzenes .
The molecule CC1=CC(=CC2=C1C(=CC(=O)O2)O)O is a hydroxycoumarin that is 2H-chromen-2-one substituted by a hydroxy group at positions 4 and 7, and a methyl group at position 5. It has a role as an Aspergillus metabolite and a plant metabolite. It is a conjugate acid of a 4,7-dihydroxy-5-methylcoumarin(1-).
The molecule [O-]C(=O)\C=C\C([O-])=O [O-]C(=O)\C=C\C([O-])=O is A C4-dicarboxylate that is the E-isomer of but-2-enedioate(2-). It has the role of metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as butenedioate  . It is also related to or classified as C4-dicarboxylate  .
The molecule CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)N5CC[NH+](CC5)C is an organic cation obtained via selective monoprotonation of the piperazine ring of GR 127935. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a GR 127935.
The molecule CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)/C=C/C is an enoate ester obtained by formal condensation of the carboxy group of 3-methylacrylic acid with the phenolic hydroxy group of 2,4-dinitro-6-(octan-2-yl)phenol. It is a C-nitro compound and an enoate ester.
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O is an amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 3-position via an alpha-linkage and a galactosyl residue attached at the 4-position via a beta-linkage. It has the role of epitope . It has the role of antigen . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .
The molecule COc1cc(O)c2c(c1)oc1ccc(OC)c(O)c1c2=O COc1cc(O)c2c(c1)oc1ccc(OC)c(O)c1c2=O is A member of the class of  xanthones that is  swertianin in which the hydroxy group at position 2 has been replaced by a methoxy group. It has the role of plant metabolite . Its functional parent is swertianin . It is also related to or classified as polyphenol , aromatic ether , xanthones .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC(C)C)C(=C2C)C=C C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC(C)C)C(=C2C)C=C is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 12-ethyl-8-isobutyl-3-vinylbacteriochlorophyll d. It has the role of bacterial metabolite . It is a conjugate acid of 12-ethyl-8-isobutyl-3-vinylbacteriochlorophyllide d(1-) . It is also related to or classified as monocarboxylic acid , chlorophyllide .
The molecule CC1(CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)CC(O5)(C)O)OC)O is a dimeric naphthopyran with formula C32H30O12, isolated from several Aspergillus species. It has a role as an Aspergillus metabolite and a marine metabolite. It is a biaryl, a polyphenol, an aromatic ether, a cyclic hemiketal, an aromatic ketone, a cyclic ketone and a naphtho-gamma-pyrone.
The molecule CC(C)CCCC(C)CCC(=O)[O-] is a branched-chain saturated fatty acid anion that is nonanoate with methyl branches at C-4 and C-8. Major species at pH 7.3. It is a branched-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 4,8-dimethylnonanoic acid.
The molecule C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O is a triterpenoid saponin that is the glucosiduronide derivative of 3beta-hydroxy-11-oxoolean-12-en-30-oic acid. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and a plant metabolite. It is a glucosiduronic acid, a tricarboxylic acid, a pentacyclic triterpenoid, an enone and a triterpenoid saponin. It is a conjugate acid of a glycyrrhizinate(3-).
The molecule CC[N+](C)(C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\OCF)/C3=NSC(=N3)N)SC1)C(=O)[O-])CC(=O)N is a fourth-generation cephalosporin antibiotic having (1E)-3-[(2-amino-2-oxoethyl)(ethyl)methylazaniumyl]prop-1-en-1-yl and {(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(fluoromethoxy)imino]acetyl}amino side groups located at positions 3 and 7 respectively. It has a role as an antimicrobial agent. It is a cephalosporin and a member of thiadiazoles.
The molecule O[C@H]1C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O O[C@H]1C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O is A prephenate(2-) obtained by deprotonation of both carboxy groups of (1s,4s)-prephenic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as prephenate(2-)  .
The molecule C(C[N+](=O)[O-])CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O is a beta-D-glucoside having 3-nitropropyl as the anomeric alkyl group. It has a role as a phytotoxin. It is a C-nitro compound and a beta-D-glucoside. It derives from a beta-D-glucose.
The molecule CCC(C(=O)O)C(=O)O is a dicarboxylic acid obtained by substitution of one of the methylene hydrogens of malonic acid by an ethyl group. It has a role as a human metabolite. It derives from a malonic acid. It is a conjugate acid of an ethylmalonate and an ethylmalonate(2-).
The molecule S(OC[C@H]1O[C@@H](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H](NC(=O)C)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO)(O)(=O)=O S(OC[C@H]1O[C@@H](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H](NC(=O)C)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO)(O)(=O)=O is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-2,3,6-trihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .
The molecule CC(C)NC1=NC(=O)NC(=O)N1 is a dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-isopropyl substituent. It is a dihydroxy-1,3,5-triazine and a monoamino-1,3,5-triazine. It derives from an ammelide.
The molecule [H]C(=O)CCCC(N)C(O)=O [H]C(=O)CCCC(N)C(O)=O is an alpha-amino acid consisting of lysine having an oxo group in place of the side-chain amino group. It is also related to or classified as non-proteinogenic alpha-amino acid .
The molecule C=C1CCOC1=O is a butan-4-olide having a methylene group at the 3-position. It has a role as a gastrointestinal drug and an anti-ulcer drug.
The molecule C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-] is an amino acid betaine obtaine by exhaustive methylation of the alpha-amino group of L-tryptophan with concomitant deprotonation of the carboxy group. It has a role as a plant metabolite, a xenobiotic and a fungal metabolite. It is an amino-acid betaine, a L-tryptophan derivative and an indole alkaloid.
The molecule CC(C)(COP(O)(=O)OP(O)(=O)OCC1C(C(C(N2C=NC3=C(N)N=CN=C32)O1)O)OP(O)(O)=O)C(/C(=N/CC/C(=N/CCSC(CC(=O)O)=O)/O)/O)O.[Li] CC(C)(COP(O)(=O)OP(O)(=O)OCC1C(C(C(N2C=NC3=C(N)N=CN=C32)O1)O)OP(O)(O)=O)C(/C(=N/CC/C(=N/CCSC(CC(=O)O)=O)/O)/O)O.[Li] is malonyl-CoA lithium salt. Its functional parent is coenzyme A . It is also related to or classified as organic molecular entity .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA.
The molecule O=C1N2C3=C(C=CC=C3)[C@]([C@H]2NC4=C1C=CC=C4)(O)C[C@@H]5NC(=O)[C@H](CC6=CC=C(O)C=C6)NC5=O O=C1N2C3=C(C=CC=C3)[C@]([C@H]2NC4=C1C=CC=C4)(O)C[C@@H]5NC(=O)[C@H](CC6=CC=C(O)C=C6)NC5=O is Aspertryptanthrin A. It is also related to or classified as organonitrogen heterocyclic compound , organic heterotetracyclic compound .
The molecule C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O)O)[O-] is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of cyanidin(1+). It is a conjugate base of a cyanidin cation.
The molecule CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as caproyl (hexanoyl). It is a 2,3-diacyl-sn-glycerol and a hexanoate ester.
The molecule C1Cc2cccc3cccc1c23 C1Cc2cccc3cccc1c23 is A polycyclic aromatic hydrocarbon derived from naphthalene by the addition of an ethylene bridge connecting C-1 and C-8. It is also related to or classified as acenaphthenes .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=CC(=O)C=C[C@]34C is an androstanoid that is androsta-1,4,6-triene substituted by oxo groups at positions 3 and 17. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and a human xenobiotic metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1),Delta(4)-steroid.
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3 C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3 is 1-[(5R,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)CO)O is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a triol, a pentacyclic triterpenoid and a cyclic terpene ketone.
The molecule C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O is the acyclic form of L-rhamnose. It is also related to or classified as aldehyde  . It is also related to or classified as L-rhamnose .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-mannopyranosyl and 2-acetamido-beta-D-glucopyranosyl residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc and a beta-D-GlcpNAc-(1->4)-beta-D-Manp.
The molecule O=C1NC(=O)C=C1 O=C1NC(=O)C=C1 is A cyclic dicarboximide in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . Its functional parent is maleic acid .  It is also related to or classified as dicarboximide  . It is also related to or classified as maleimides .
The molecule CNC(=N)NCCC[C@H]([NH3+])C([O-])=O CNC(=N)NCCC[C@H]([NH3+])C([O-])=O is the zwitterion obtained from N(omega)-methyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group. It is also related to or classified as guanidines , amino-acid zwitterion .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)(O)O)O is a 1-acyl-sn-glycerol 3-phosphate in which the 1-O-acyl group is specified as arachidonoyl. It has a role as a metabolite. It derives from an arachidonic acid. It is a conjugate base of a 1-arachidonoyl-sn-glycerol 3-phosphate(2-).
The molecule O=C(N[C@@H]([C@H](O)[C@@H](C(=O)O)C)C(C)C)/C=[N+](/OC)\[O-] O=C(N[C@@H]([C@H](O)[C@@H](C(=O)O)C)C(C)C)/C=[N+](/OC)\[O-] is Nitracidomycin A. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O is a cyclohexenecarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a shikimic acid. It is a conjugate acid of a 4-coumaroylshikimate.
The molecule CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=C(C)C is an enoate ester obtained by formal condensation of the carboxy group of 3,3-dimethylacrylic acid with the phenolic hydroxy group of dinoseb. It is a C-nitro compound and an enoate ester. It derives from a dinoseb.
The molecule C1=CC(=CC=C1C(C(=O)O)O)O is a 2-hydroxy carboxylic acid that is mandelic acid bearing a phenolic hydroxy substituent at position 4. It has a role as a metabolite. It is a 2-hydroxy carboxylic acid and a member of phenols. It derives from a mandelic acid. It is a conjugate acid of a 4-hydroxymandelate.
The molecule S1C2=C(SC3=C1C(N(C3=O)C)=O)C(N(C2=O)C)=O S1C2=C(SC3=C1C(N(C3=O)C)=O)C(N(C2=O)C)=O is an organonitrogen heterocyclic compound that is 1H,5H-[1,4]dithiino[2,3-c:5,6-c']dipyrrole-1,3,5,7(2H,6H)-tetrone substituted at positions 2 and 6 by methyl groups. It has the role of antifungal agrochemical . Its functional parent is maleimide . It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound , organosulfur pesticide , dicarboximide fungicide .
The molecule Oc1cc(cc(O)c1O)C([O-])=O Oc1cc(cc(O)c1O)C([O-])=O is A trihydroxybenzoate that is the conjugate base of gallic acid. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It is also related to or classified as trihydroxybenzoate .
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](O)COP(=O)(OC[C@@H](O)COC(=O)CCCCCCC/C=C\\CCCCCCCC)[O-] is a 3,3'-lysobisphosphatidate obtained by deprotonation of the phosphate OH group of (S,S)-bis-(3-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (S,S)-bis-(3-oleoylglycero)-1-phosphate.
The molecule C1=NC(=O)NC(=C1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)N is a beta-D-glucoside derived from formal condensation of the hydroxy group of 5-(hydroxymethyl)cytosine with the anomeric hydroxy group of D-glucopyranose. It is a beta-D-glucoside, a pyrimidone and an aminopyrimidine. It derives from a 5-(hydroxymethyl)cytosine.
The molecule C(CC(=O)N[C@@H](CS[Se])C(=O)NCC(=O)O)[C@@H](C(=O)O)N is a glutathione derivative that is glutathione in which the hydrogen attached to the sulfur is replaced by a selenol group. It has a role as a metabolite and an Escherichia coli metabolite. It is a glutathione derivative and a thioselenide. It contains a selenol group. It is a conjugate acid of a glutathioselenol(1-).
The molecule [Na+].C=1(S(NC=2C=CC=CC2C(=O)NCC([O-])=O)(=O)=O)C=CC(OC(C(C)(C)C)=O)=CC1.O.O.O.O [Na+].C=1(S(NC=2C=CC=CC2C(=O)NCC([O-])=O)(=O)=O)C=CC(OC(C(C)(C)C)=O)=CC1.O.O.O.O is Sivelestat sodium hydrate. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .
The molecule C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\\C)/C=C/C(=O)[C@@]3(C[C@H](CC3(C)C)O)C is a epoxycarotenol that is capsanthin in which the 5,6-double bond has been epoxidised. It has a role as a plant metabolite. It is a carotenone and an epoxycarotenol. It derives from a capsanthin.
The molecule c1ccc2scnc2c1 c1ccc2scnc2c1 is an organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles. It has the role of xenobiotic . It has the role of plant metabolite . It has the role of environmental contaminant . It is also related to or classified as benzothiazoles .
The molecule O1C(O)(CC(=O)C2=C1C(=C(OC)C=C2O)C)C3=CC=CC=C3 O1C(O)(CC(=O)C2=C1C(=C(OC)C=C2O)C)C3=CC=CC=C3 is 2,5-Dihydroxy-7-methoxy-8-methylflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(C)=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(C)=O)O)NC(C)=O)O [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(C)=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(C)=O)O)NC(C)=O)O is A branched amino octasaccharide consisting of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide in which the mannose residue carries N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units through (1->3) and (1->6) linkages respectively. It is also related to or classified as amino octasaccharide .
The molecule C([C@@H](C(=O)[O-])[NH3+])OS(=O)(=O)[O-] is conjugate base of L-serine O-sulfate having the carboxylic acid and sulfate functions in anionic form and a protonated nitrogen. It is a conjugate base of a L-serine O-sulfate.
The molecule C1COC(=O)[C@H]1NC(=O)/C=C/C2=CC=C(C=C2)O is an N-acyl-L-homoserine lactone having 4-coumaroyl as the acyl substituent. It has a role as a signalling molecule and a metabolite.
The molecule COC1=C(C=C(C=C1)/C=C/C(=O)O)O is a ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 4 and 3 respectively on the phenyl ring. It has a role as a metabolite, a biomarker and an antioxidant.
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCOCC4 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCOCC4 is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](COP(O)(O)=O)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](COP(O)(O)=O)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O is adenosylcobalamin 5'-phosphate. Its functional parent is cobamamide . It is a conjugate acid of adenosylcobalamin 5'-phosphate(2-) . It is also related to or classified as organophosphate oxoanion .
The molecule C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O.[Cl-] is an anthocyanidin chloride that has pelargonidin as the cationic counterpart. It has a role as a phytoestrogen and a plant metabolite. It contains a pelargonidin.
The molecule CC=1C=2C=C(C=CC2SC1C=3C=C(NS(C4=CC=CC=C4Cl)(=O)=O)N(C)N3)Cl CC=1C=2C=C(C=CC2SC1C=3C=C(NS(C4=CC=CC=C4Cl)(=O)=O)N(C)N3)Cl is ML-60218. It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor . It is also related to or classified as organic molecular entity .
The molecule C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)[O-])[O-])O is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2'-3'-cGAMP; major species at pH 7.3. It derives from a Gp[2'-5']Ap[3'](3-). It is a conjugate base of a 2'-3'-cGAMP.
The molecule [9Be] is the stable isotope of beryllium with relative atomic mass 9.012182, 100 atom percent natural abundance and nuclear spin 3/2.
The molecule NCc1[nH]cc(CCC(O)=O)c1CC(O)=O NCc1[nH]cc(CCC(O)=O)c1CC(O)=O is A dicarboxylic acid that is pyrole bearing aminomethyl, carboxymethyl and 2-carboxyethyl substituents at positions 2, 3 and 4 respectively. It has the role of metabolite . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of porphobilinogen(1-) . It is also related to or classified as pyrroles , dicarboxylic acid , aralkylamino compound .
The molecule CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C is N-[(4S,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CNC(=O)C1=CC=CC2=C1C=CC(=C2)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)N)OC.Cl is a hydrochloride salt obtained by reaction of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide with one equivalent of hydrochloric acid. E-3810 is a dual VEGFR and FGFR inhibitor It has a role as an antineoplastic agent, a fibroblast growth factor receptor antagonist and a vascular endothelial growth factor receptor antagonist. It contains an E-3810(1+).
The molecule O1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO O1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO is A glycosylgalactose consisting of a beta-D-glucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->6) glycosidc bond. It is also related to or classified as glycosylgalactose .
The molecule O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O is A 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group. It has the role of plant metabolite . Its functional parent is shikimic acid . It is a conjugate acid of 3-dehydroshikimate . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as 4-oxo monocarboxylic acid , 4-hydroxy monocarboxylic acid , 5-hydroxy monocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is a tetradecaprenyl diphosphate having two (E)- and eleven (Z)-double bonds. It is a conjugate acid of a ditrans,polycis-tetradecaprenyl diphosphate(3-).