anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA(4-).
The molecule CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)N=NC2=CC=CC=C2)C(=O)NCC(=O)NCC(=O)O is a tripeptide consisting of AcTyrGlyGly with a phenyldiazenyl substituent at the 3-position on the tyrosine phenyl ring. It is a tripeptide and a monoazo compound.
The molecule Br\C=C\C(O)=O Br\C=C\C(O)=O is 3-bromo-2E-acrylic acid. Its functional parent is acrylic acid . It is also related to or classified as olefinic compound .
The molecule O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O is A disaccharide that is alpha-D-arabinopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucoside. Its functional parent is alpha-L-arabinopyranose .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as glycosylarabinose .
The molecule OC[C@@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O OC[C@@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O is A L-galactose 1-phosphate compound having beta-configuration about the anomeric centre. Its functional parent is beta-L-galactose . It is a conjugate acid of beta-L-galactose 1-phosphate(2-) . It is also related to or classified as L-galactose 1-phosphate  .
The molecule CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O is an N-acetylamino acid that is the N-acetyl derivative of tryptophan. It has a role as a metabolite. It is a N-acetyl-amino acid and a tryptophan derivative. It is a conjugate acid of a N-acetyltryptophanate.
The molecule C(CCCCCCCCCCCCCCC(=O)[O-])CCCCCCCCCCCCCCO is a hydroxy fatty acid anion that is the conjugate base of omega-hydroxytriacontanoic acid, obtained by deprotonation of the carboxy group. It is an ultra-long-chain fatty acid anion and an omega-hydroxy-ultra-long-chain fatty acid anion. It is a conjugate base of an omega-hydroxytriacontanoic acid.
The molecule N[C@@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccc(cc1)[As](O)O)C(=O)NCC(O)=O)C(O)=O N[C@@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccc(cc1)[As](O)O)C(=O)NCC(O)=O)C(O)=O is S-{2-[4-(dihydroxyarsino)phenylamino]-2-oxoethyl}-glutathione. Its functional parent is p-aminophenylarsonous acid . It is also related to or classified as glutathione derivative .
The molecule [C@@]12(C([C@@]3(C[C@@](CO)(C)CC[C@@]3(CC1)C(=O)O)[H])=CC[C@@]4([C@]5(CC[C@@H](C([C@@]5(CC[C@@]24C)[H])(C)C)O)C)[H])C [C@@]12(C([C@@]3(C[C@@](CO)(C)CC[C@@]3(CC1)C(=O)O)[H])=CC[C@@]4([C@]5(CC[C@@H](C([C@@]5(CC[C@@]24C)[H])(C)C)O)C)[H])C is A pentacyclic triterpenoid with formula C30H48O4, originally isolated from Akebia quinata and Stauntonia hexaphylla. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .
The molecule COC1=CC=C(C=C1)NC2=NC(=O)C(=CC3=CC(=C(C=C3)O)OC)S2 COC1=CC=C(C=C1)NC2=NC(=O)C(=CC3=CC(=C(C=C3)O)OC)S2 is 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methoxyanilino)-4-thiazolone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule OC(=O)[C@H]1C[C@H](N)CC1 OC(=O)[C@H]1C[C@H](N)CC1 is trans-3-Aminocyclopentane-1-carboxylic acid. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule OP=O OP=O is hydroxyphosphanone. It is a conjugate acid of dioxidophosphate(1-) . It is also related to or classified as phosphorus oxoacid .
The molecule O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[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[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[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[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO is A high-mannose oligosaccharide that is beta-D-mannopyranose in which the hydrogens of hydroxy groups are replaced by an alpha-D-mannopyranosyl-group at position 6, an alpha-D-mannopyranosyl-(1right2)-alpha-D-mannopyranosyl-(1right2)-alpha-D-mannopyranosyl group at position 3, and a chitobiose group at position 1. It is also related to or classified as acetamide  . It is also related to or classified as amino sugar , high-mannose oligosaccharide , amino heptasaccharide .
The molecule C1C(=O)N(C(=O)S1)CC(=O)NC2=C(C(=C(C=C2)F)F)F C1C(=O)N(C(=O)S1)CC(=O)NC2=C(C(=C(C=C2)F)F)F is 2-(2,4-dioxo-3-thiazolidinyl)-N-(2,3,4-trifluorophenyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule OS(=O)(=O)c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O OS(=O)(=O)c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O is the arenesulfonic acid that is benzenesulfonic acid with two nitro substituents in the 2- and 4-positions. It is a conjugate acid of 2,4-dinitrobenzenesulfonate . It is also related to or classified as arenesulfonic acid , C-nitro compound .
The molecule C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2[O-])O)O)O is a phenolate anion that is the conjugate base of 2',4,4',6'-tetrahydroxychalcone, obtained by deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It has a role as an anti-allergic agent, an anti-inflammatory agent and a metabolite. It is a phenolate anion, a 2',4,4',6'-tetrahydroxychalcone and a 2-acyl-4-prenylphloroglucinol(1-).
The molecule CC(=O)N[C@H](C=O)[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O is an organophosphate oxoanion resulting from the removal of both protons from the phosphate group of N-acetyl-D-mannosamine 6-phosphate. It has a role as a human metabolite. It is a conjugate base of an aldehydo-N-acetyl-D-mannosamine 6-phosphate.
The molecule C1=CC=NC=C1C2=CC=C(O2)CN C1=CC=NC=C1C2=CC=C(O2)CN is A member of the class of furans that is furan which is substituted by aminomethyl and pyridy-3-yl groups at positions 2 and 5 respectively. It is also related to or classified as furans , pyridines .
The molecule [C@H]1([C@H](C(O[C@@H]([C@@H]1OS([O-])(=O)=O)CO)O)NC(C)=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C([O-])=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS([O-])(=O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C([O-])=O)O)O)O)NC(C)=O)O)O [C@H]1([C@H](C(O[C@@H]([C@@H]1OS([O-])(=O)=O)CO)O)NC(C)=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C([O-])=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS([O-])(=O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C([O-])=O)O)O)O)NC(C)=O)O)O is alpha-L-iduronyl-(1->3)-N-acetyl-beta-D-4-sulfogalactosaminyl-(1->4)-alpha-L-iduronyl-(1->3)-N-acetyl-D-4-sulfogalactosamine(4-). It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organosulfate oxoanion  .
The molecule CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2=CC3=[N+]4C(=Cc5c(CCC([O-])=O)c(C)c6C=C7C(C=C)=C(C)C8=[N+]7[Fe--]4(n56)n2c1=C8)C(CCC([O-])=O)=C3C CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2=CC3=[N+]4C(=Cc5c(CCC([O-])=O)c(C)c6C=C7C(C=C)=C(C)C8=[N+]7[Fe--]4(n56)n2c1=C8)C(CCC([O-])=O)=C3C is the cyclic tetrapyrrole anion that is ferroheme o protonated to pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion .
The molecule O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@H]2[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O)[C@@H]2O)CO)O[C@@H]([C@H]1O)CO)[C@@H]5O[C@@H]([C@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6NC(=O)C)CO)[C@H](O[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)CO O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@H]2[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O)[C@@H]2O)CO)O[C@@H]([C@H]1O)CO)[C@@H]5O[C@@H]([C@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6NC(=O)C)CO)[C@H](O[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)CO is A member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranosyl, residues by (2->3), (1->3), (1->3) and (1->4) glycosidic linkages. The galactosyl residue attached to the neuraminic acid is glycosylated at position 4 by a beta-D-acetamidogalactosyl residue, while the other galactosyl residue has been glycosylated at position 4 by a 2-acetamido-beta-D-galactopyranosyl residue. It is also related to or classified as neuraminic acids , heptasaccharide derivative .
The molecule CC(C(=O)O)NC(C)C(=O)O is an amino dicarboxylic acid that is 2,2'-iminodiacetic acid substituted by methyl groups at positions 2 and 2'. It is an amino dicarboxylic acid and an amino acid opine. It derives from a propionic acid. It is a conjugate acid of a 2,2'-iminodipropanoate and a 2,2'-iminodipropanoate(1-).
The molecule [O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O [O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O is the arenesulfonate oxoanion that is benzenesulfonate anion with two nitro substituents in the 2- and 4-positions. It is also related to or classified as arenesulfonate oxoanion , C-nitro compound .
The molecule OC[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O OC[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O is A L-galactose 1-phosphate(2-) in which the anomeric center has beta-configuration. It has the role of fundamental metabolite . It is also related to or classified as L-galactose 1-phosphate(2-)  .
The molecule C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)O is a non-proteinogenic L-alpha-amino acid that is L-tyrosine phosphorylated at the phenolic hydroxy group. It has a role as an Escherichia coli metabolite and an immunogen. It is a L-tyrosine derivative, an O(4)-phosphotyrosine and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of an O(4)-phosphonato-L-tyrosine(2-). It is an enantiomer of an O(4)-phospho-D-tyrosine.
The molecule C1=CC=C2C(=C1)N=C3C=CC=CC3=N2 is an azaarene that is anthracene in which the carbon atoms at positions 9 and 10 are replaced by nitrogen atoms. It is a mancude organic heterotricyclic parent, a heteranthrene, a polycyclic heteroarene, a member of phenazines and an azaarene.
The molecule [C@@]123[C@@](N(C4=C1C=CC(=C4)O)C)([C@]([C@@H]([C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H] [C@@]123[C@@](N(C4=C1C=CC(=C4)O)C)([C@]([C@@H]([C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H] is the conjugate acid of 11-O-demethyl-17-O-deacetylvindoline arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of 11-O-demethyl-17-O-deacetylvindoline . It is also related to or classified as vinca alkaloid cation .
The molecule NCCCCNCCCNC(CC(O)=O)=O NCCCCNCCCNC(CC(O)=O)=O is iUPAC name: 3-((3-((4-aminobutyl)amino)propyl)amino)-3-oxopropanoic acid; SMID (https://www.smid-db.org/): maspid#8. It is also related to or classified as organic molecular entity .
The molecule OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1 is an apigenin flavone glycoside, which is found in the passion flower, bamboo leaves and pearl millet. It has the role of antineoplastic agent . It has the role of platelet aggregation inhibitor . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of plant metabolite . Its functional parent is apigenin . It is a conjugate acid of vitexin-7-olate . It is also related to or classified as C-glycosyl compound , trihydroxyflavone .
The molecule [C@@]12(CC[C@]3([C@](CCC([C@@H]3C)=O)([H])[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@](C)(CO)CC5)[H])C)C)C)C)C)[H] [C@@]12(CC[C@]3([C@](CCC([C@@H]3C)=O)([H])[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@](C)(CO)CC5)[H])C)C)C)C)C)[H] is A pentacyclic triterpenoid with formula C30H50O2, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone .
The molecule O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@H]2[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3NC(=O)C)CO)[C@H](O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@@H]5CO)O)[C@@H]2O)CO)O[C@@H]([C@H]1O)CO)[C@@H]6O[C@@H]([C@H](O[C@@H]7O[C@@H]([C@H](O)[C@H](O)[C@H]7NC(=O)C)CO)[C@H](O[C@]8(O[C@H]([C@H](NC(=O)C)[C@@H](O)C8)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]6O)CO O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@H]2[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3NC(=O)C)CO)[C@H](O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@@H]5CO)O)[C@@H]2O)CO)O[C@@H]([C@H]1O)CO)[C@@H]6O[C@@H]([C@H](O[C@@H]7O[C@@H]([C@H](O)[C@H](O)[C@H]7NC(=O)C)CO)[C@H](O[C@]8(O[C@H]([C@H](NC(=O)C)[C@@H](O)C8)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]6O)CO is A member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranosyl, residues by (2->3), (1->3), (1->3) and (1->4) glycosidic linkages. The galactosyl residue attached to the neuraminic acid is glycosylated at position 4 by a beta-D-acetamidogalactosyl residue, while the other galactosiyl residue has been glycosylated at position 4 by a beta-D-galactopyranosyl-(1->3)-2-acetamido-beta-D-galactopyranosyl residue. Its functional parent is beta-D-GalpNAc-(1->4)-[beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp . It is also related to or classified as neuraminic acids , octasaccharide derivative .
The molecule [H][C@@]1(CC[C@H](C)CN1)[C@@H](C)[C@]1([H])CC[C@]2([H])C(C[C@@]3([H])[C@@]2([H])CC=C2CCCC[C@]32C)=C1C [H][C@@]1(CC[C@H](C)CN1)[C@@H](C)[C@]1([H])CC[C@]2([H])C(C[C@@]3([H])[C@@]2([H])CC=C2CCCC[C@]32C)=C1C is veratraman. It is also related to or classified as piperidine alkaloid , piperidine alkaloid fundamental parent .
The molecule O=c1c(-c2ccccc2)c1-c1ccccc1 O=c1c(-c2ccccc2)c1-c1ccccc1 is A cyclopropenone compound having phenyl substituents at the 2- and 3-positions. It has the role of photosensitizing agent . It has the role of hapten . It has the role of drug allergen . It is also related to or classified as cyclopropenone .
The molecule C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O is tetraanion of 7,8-dihydroneopterin 3'-triphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 7,8-dihydroneopterin 3'-triphosphate.
The molecule C[C@H](CC[C@@H](C(C)C)OS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C is a steroid sulfate oxoanion obtained by deprotonation of the sulfo groups of (24S)-hydroxycholesterol 3,24-disulfate. It is a conjugate base of a (24S)-hydroxycholesterol 3,24-disulfate.
The molecule NCCCNCCCCNC(CC(O)=O)=O NCCCNCCCCNC(CC(O)=O)=O is iUPAC name: 3-((4-((3-aminopropyl)amino)butyl)amino)-3-oxopropanoic acid; SMID (https://www.smid-db.org/):maspid#7. It is also related to or classified as organic molecular entity .
The molecule C1CCC(CC1)NC(=O)C(C2=CC=CO2)N(CC3=CC=CO3)C(=O)C4=CC=CO4 C1CCC(CC1)NC(=O)C(C2=CC=CO2)N(CC3=CC=CO3)C(=O)C4=CC=CO4 is N-[2-(cyclohexylamino)-1-(2-furanyl)-2-oxoethyl]-N-(2-furanylmethyl)-2-furancarboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO is A alpha-D-Gal-(1->4)-D-Gal in which both galactose residues have alpha- configuration at the anomeric centre. It is also related to or classified as alpha-D-Gal-(1->4)-D-Gal  .
The molecule [C@@]12(CCC3=C(C=C(C(=C3C)O)O)[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C)[H] [C@@]12(CCC3=C(C=C(C(=C3C)O)O)[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C)[H] is A pentacyclic triterpenoid with formula C29H42O4, originally isolated from Tripterygium sp. It has the role of plant metabolite .  It is also related to or classified as catechols  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .
The molecule [H][C@@]1(OC(=O)C(\C)=C/C)[C@@H](OC(=O)CCCCCCC)[C@@]2([H])C(=C1C)[C@]1([H])OC(=O)[C@@](C)(O)[C@@]1(O)[C@H](C[C@]2(C)OC(C)=O)OC(=O)CCC [H][C@@]1(OC(=O)C(\C)=C/C)[C@@H](OC(=O)CCCCCCC)[C@@]2([H])C(=C1C)[C@]1([H])OC(=O)[C@@](C)(O)[C@@]1(O)[C@H](C[C@]2(C)OC(C)=O)OC(=O)CCC is an organic heterotricyclic compound that is a hexa-oxygenated 6,7-guaianolide isolated fron the roots of Thapsia garganica L., Apiaceae. A potent skin irritant, it is used in traditional medicine as a counter-irritant. Thapsigargin inhibits Ca(2+)-transporting ATPase mediated uptake of calcium ions into sarcoplasmic reticulum and is used in experimentation examining the impacts of increasing cytosolic calcium concentrations. It has the role of calcium channel blocker . It has the role of EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor .   It is also related to or classified as butyrate ester  . It is also related to or classified as organic heterotricyclic compound , sesquiterpene lactone .
The molecule C([C@@H]1[C@@]2([C@H]([C@@H](O1)N3[C@@H]2NC4=C3N=C(NC4=O)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O is a cyclic purine nucleotide obtained by formation of a bond between positions 3' and 8 of guanosine 5'-triphosphate. It is a conjugate acid of an (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate(4-).
The molecule CC(=CCC[C@]\\1(C/C=C(\\C(=O)/C=C/[C@@]([C@@H](/C=C1)OC(=O)C=C(C)C)(C)O)/CO)C)C is a vibsane diterpenoid that is (2Z,6E,10E)-cycloundeca-2,6,10-trien-1-one which is substituted at positions 2, 5, 5, 8, 9, and 9 by hydroxymethyl, methyl, 2-methylpent-2-en-5-yl, 3-methylbut-2-enoyloxy, hydroxy, and methyl groups, respectively (the 5S,8R,9R stereoisomer). It has been found to inhibit root growth in rice seedlings (IC50 0.14 mM). It has a role as a plant metabolite and a plant growth retardant. It is a vibsane diterpenoid, an enone, a cyclic terpene ketone and a tertiary alcohol. It derives from a 3-methylbut-2-enoic acid.
The molecule [H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O [H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O is an organosulfonic acid comprising stilbene having 4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino groups at the 4 and 4'-positions and sulfo groups at the 2- and 2'-positions. It has the role of fluorochrome . It is a conjugate acid of 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonate .  It is also related to or classified as organosulfonic acid  . It is also related to or classified as 1,3,5-triazines .
The molecule NCCCCNCCCNC(CCC(O)=O)=O NCCCCNCCCNC(CCC(O)=O)=O is iUPAC name: 4-((3-((4-aminobutyl)amino)propyl)amino)-4-oxobutanoic acid; SMID (https://www.smid-db.org/): maspid#6. It is also related to or classified as organic molecular entity .
The molecule CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O is N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine. Its functional parent is beta-D-glucosaminyl-(1->4)-alpha-D-glucosamine . It is also related to or classified as N,N'-diacetylchitobiose  .
The molecule CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)C2=C(N=CC=C2)NC3=CC=CC=C3F CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)C2=C(N=CC=C2)NC3=CC=CC=C3F is 2-(2-fluoroanilino)-3-pyridinecarboxylic acid [2-[(1,1-dioxo-3-thiolanyl)-methylamino]-2-oxoethyl] ester. It is also related to or classified as pyridines , aromatic carboxylic acid .
The molecule CCCCCCC/C=C/C12O[C@@H]3C4C5C(O5)(C(C6(CC(=CC6C4(O1)C(C([C@@]3(O2)C(=C)C)OC(=O)/C=C/C7=CC=CC=C7)C)C)O)O)CO is a diterpenoid isolated from the leaves of Daphne mucronata and exhibits anti-tumour and anti-metastatic activities. It has a role as a metabolite, an antineoplastic agent and an apoptosis inducer. It is a diterpenoid, an organic heterohexacyclic compound, an epoxide, a cinnamate ester, a triol and a bridged compound. It derives from a trans-cinnamic acid.
The molecule CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC is a 1-acyl-2-dodecanoyl-sn-glycerol-3-phosphate in which the 1-acyl group is also dodecanoyl (lauroyl). It is a 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate and a dodecanoate ester. It is a conjugate acid of a 1,2-dilauroyl-sn-glycero-3-phosphate(2-).
The molecule C(CCN)CC=O is an omega-aminoaldehyde that is pentanal which is substituted at position 5 by an amino group. It is an intermediate in the biosynthesis of L-lysine derived alkaloids. It has a role as a plant metabolite. It is a conjugate base of a 5-ammoniopentanal.
The molecule NCCCNCCCCNC(CCC(O)=O)=O NCCCNCCCCNC(CCC(O)=O)=O is iUPAC name: 4-((4-((3-aminopropyl)amino)butyl)amino)-4-oxobutanoic acid; SMID (https://www.smid-db.org/): maspid#5. It is also related to or classified as organic molecular entity .
The molecule CC\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1 CC\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1 is tamoxifen. It has the role of antineoplastic agent . It has the role of EC 2.7.11.13 (protein kinase C) inhibitor . It has the role of angiogenesis inhibitor . It has the role of bone density conservation agent . It has the role of estrogen receptor modulator . It has the role of estrogen receptor antagonist . It has the role of estrogen antagonist . It has the role of EC 1.2.3.1 (aldehyde oxidase) inhibitor . It is also related to or classified as stilbenoid , tertiary amino compound .
The molecule [H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].Cl[Sr]Cl [H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].Cl[Sr]Cl is strontium dichloride hexahydrate. It is also related to or classified as hydrate , strontium salt .
The molecule O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@@H]3O)CO O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@@H]3O)CO is an amino tetrasaccharide consisting of alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-glucosamine joined together in sequence by (1->3), (1->4) and (1->4) glycosidic linkages. Its functional parent is N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine . It is also related to or classified as amino tetrasaccharide .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)C5=CC=C(C=C5)O)O)O)O)O is a glycosyloxyflavone that is kaempferol attached to a beta-D-apiofuranosyl group at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via a glycosidic linkage. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase II. It has a role as a metabolite, a plant metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a dihydroxyflavone, a glycosyloxyflavone and an alpha-L-rhamnoside. It derives from a kaempferol.