mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@@]45CO[C@@](O)([C@H](O)[C@]4([H])[C@@](C)(CC[C@H]5O)COC(C)=O)[C@]3(C1)[C@H](O)C2=C</smiles> is Maoesin B, (rel)-. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCOS([O-])(=O)=O</smiles> is conjjugate base of 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>C(CS(=O)(=O)[O-])O</smiles> is the alkanesulfonate that is the anion formed from isethionic acid by loss of a proton from the sulfo group; major microspecies at pH 7.3. It is a conjugate base of an isethionic acid.
The molecule <smiles>CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCNCC1</smiles> is A quinolinemonocarboxylic acid with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin is bactericidal and its mode of action depends on blocking of bacterial DNA replication by binding itself to an enzyme called DNA gyrase. It has the role of xenobiotic. It has the role of antibacterial drug. It has the role of DNA synthesis inhibitor. It has the role of environmental contaminant. It is also related to or classified as quinolone, quinolinemonocarboxylic acid, N-arylpiperazine, quinolone antibiotic, fluoroquinolone antibiotic.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#25, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#25.
The molecule <smiles>C[C@](CCO)(CC(=O)O)O</smiles> is the (S)-enantiomer of mevalonic acid. It is a conjugate acid of a (S)-mevalonate. It is an enantiomer of a (R)-mevalonic acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-fluoro-N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-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>CC1=C(N=C2C(=O)NC(=NC2=N1)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O</smiles> is a methanopterin derivative in which the methanopterin is modified by amide formation with L-glutamic acid. It is a conjugate acid of a sarcinapterin(4-).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O</smiles> is chloramphenicol palmitate. Its functional parent is chloramphenicol. It is also related to or classified as hexadecanoate ester .
The molecule <smiles>O=[Cr](=O)=O</smiles> is A chromium oxide composed of a single chromium bound (oxidation state +6) to three oxygens; the acidic anhydride of chromic acid. It is also related to or classified as chromium oxide.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO</smiles> is N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>COc1cc(-c2ccccc2)c(OC)c(O)c1-c1ccc(O)c(O)c1</smiles> is A para-terphenyl that is the 4''-dehydro derivative of 3-hydroxyterphenyllin. It has been isolated from Aspergillus taichungensis. It has the role of antineoplastic agent. It has the role of Aspergillus metabolite. Its functional parent is 3-hydroxyterphenyllin. It is also related to or classified as catechols . It is also related to or classified as dimethoxybenzene, para-terphenyl.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC)C=C4)CO)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Kaempferol 4'-methyl ether 3-neohesperidoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]12C[C@H]3O[C@H](O)[C@]4([H])[C@](C)(COC(C)=O)[C@@H](C[C@@]5([H])OC(=O)[C@](C1)(C(=O)C2=C)[C@]3([H])[C@@]45CO)OC(C)=O</smiles> is 3alpha-Acetoxymaoesin A, (rel)-. It has the role of metabolite. It is also related to or classified as delta-lactone .
The molecule <smiles>CC(=C)C1CCC(C(=O)C1)(C)O</smiles> is a limonene monoterpenoid that consists of cyclohexanone bearing hydroxy and methyl substituents at position 2 as well as an isopropenyl substituent at position 5. It is a limonene monoterpenoid and a tertiary alpha-hydroxy ketone.
The molecule <smiles>COC(=O)C1CCC(N1)CO</smiles> is the methyl ester of 5-(hydroxymethyl)pyrrolidine-2-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol, a methyl ester, an alpha-amino acid ester, a non-proteinogenic amino acid derivative and a secondary amino compound.
The molecule <smiles>CCCCCCCCCC1=CC=C(C=C1)O</smiles> is a member of the class of phenols that is phenol which is para-substituted with a nonyl group. It has a role as an environmental contaminant.
The molecule <smiles>CCCCCCCC(CC(=O)O)O</smiles> is a medium-chain fatty acid that is decanoic acid substituted at position 3 by a hydroxy group. It has a role as an antimitotic and an Escherichia coli metabolite. It is a 3-hydroxy fatty acid and a medium-chain fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 3-hydroxydecanoate.
The molecule <smiles>COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)OC</smiles> is a member of the class of xanthones that is xanthone substituted by a hydroxy group at position 1 and methoxy groups at positions 1, 2 and 6. It has been isolated from Centaurium erythraea and Gentiana verna. It has a role as a plant metabolite. It is a member of xanthones, an aromatic ether and a member of phenols.
The molecule <smiles>S([C@@]1(N(C(=O)[C@@](OC)(CC=2C3=C(C=CC=C3)NC2)NC1=O)C)CO)C</smiles> is Chetocochliodin B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C=1(C=C(C(=C(C1C)O)C=O)CC(/C=C/C(=C/[C@H](CC)C)/C)=O)O</smiles> is 6-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-2,4-dihydroxy-3-methylbenzaldehyde. It is also related to or classified as polyketide . It is also related to or classified as dihydroxybenzaldehyde .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-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>C(CCCCCCCC(=O)O)CCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a beta-D-glucoside resulting from the formal condensation of the omega-hydroxy group of 16-hydroxyhexadecanoic acid (16-hydroxypalmitic acid) with beta-D-glucose. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of a 16-(beta-D-glucopyranosyloxy)hexadecanoate.
The molecule <smiles>COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1cc(O)c(O)c(CC=C(C)C)c1</smiles> is A para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 5 and hydroxy groups at positions 2', 3, 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has the role of antineoplastic agent. It has the role of Aspergillus metabolite. It is also related to or classified as catechols . It is also related to or classified as dimethoxybenzene, para-terphenyl.
The molecule <smiles>OOC1CCOP(=O)(N1)N(CCCl)CCCl</smiles> is A phosphorodiamide that is the active metabolite of the nitrogen mustard cyclophosphamide. It has potent antineoplastic and immunosuppressive properties. It has the role of alkylating agent. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of drug allergen.  It is also related to or classified as peroxol . It is also related to or classified as organochlorine compound . It is also related to or classified as phosphorodiamide, nitrogen mustard.
The molecule <smiles>[H][C@]12C[C@H]3O[C@H](O)[C@]4([H])[C@@](C)(CC[C@@]5([H])OC(=O)[C@](C1)(C(=O)C2=C)[C@]3([H])[C@@]45CO)COC(C)=O</smiles> is Maoesin A, (rel)-. It has the role of metabolite. It is also related to or classified as delta-lactone .
The molecule <smiles>CCCC(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETE that consists of arachidonic acid bearing an additional hydroxy substituent at position 17. It derives from an icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of a 17-HETE(1-).
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(5S,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>B1(OC(=O)C(O1)(CC(=O)O)CC(=O)O)[C@H](CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl</smiles> is a glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of 2,2'-{2-[(1R)-1-amino-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid. A prodrug for ixazomib that is used in combination therapy for treatment of multiple myeloma. It has a role as a prodrug, a proteasome inhibitor, an orphan drug, an antineoplastic agent and an apoptosis inducer. It is a glycine derivative, a member of benzamides, a dichlorobenzene, an oxo dicarboxylic acid and a 1,3,2-dioxaborolane. It derives from an ixazomib.
The molecule <smiles>CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO</smiles> is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the nitogen atom and an acetyl group at position 2. It has a role as a phenothiazine antipsychotic drug. It is a member of phenothiazines, a N-alkylpiperazine and a N-(2-hydroxyethyl)piperazine. It derives from a 10H-phenothiazine.
The molecule <smiles>CCCc1cc(ccn1)C(=O)[C@H]1C=CN(C=C1C(N)=O)[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 nicotinamide dinucleotide comprising NADH having an (S)-2-propylisonicotinoyl group at the 4-position on the dihydronicotinamide ring. Its functional parent is NADH. It is also related to or classified as nicotinamide dinucleotide.
The molecule <smiles>[C@H]([C@@H](C(=O)[O-])O)(C(=O)[O-])[NH3+]</smiles> is conjugate base of (3S)-3-hydroxy-L-aspartic acid. It is a conjugate base of a (3S)-3-hydroxy-L-aspartic acid. It is an enantiomer of a (3R)-3-hydroxy-D-aspartate(1-).
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCC=CCC=CCC=CCC=CCC</smiles> is (2E,6Z,9Z,12Z,15Z)-octadecapentaenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as 4-saturated trans-2-enoyl-CoA(4-) .
The molecule <smiles>[H][C@@]12C[C@@H](C[C@@H](OC(C)=O)[C@@]1([H])[C@]1(C)CCCC(C)(C)[C@@]1([H])[C@H](O)C2=O)C(=C)CO</smiles> is Eriocasin E. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>OC[C@H]1OC(O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O</smiles> is the N-sulfoglucosamine formed by sulfating the amino group of D-glucosamine. It is a conjugate acid of N-sulfo-D-glucosamine(1-). It is also related to or classified as N-sulfoglucosamine .
The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)O)OP(=O)([O-])[O-]</smiles> is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-alpha-D-manno-heptose 1,7-bisphosphate. It is a conjugate base of a D-glycero-alpha-D-manno-heptose 1,7-bisphosphate.
The molecule <smiles>COc1cc(-c2ccc(O)c(CC=C(C)C)c2)c(OC)c(O)c1-c1ccc(O)cc1</smiles> is A para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3'' and hydroxy groups at positions 2', 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has the role of antineoplastic agent. It has the role of Aspergillus metabolite. It is also related to or classified as phenols . It is also related to or classified as dimethoxybenzene, para-terphenyl.
The molecule <smiles>C1=C(NC(=C1)C=O)CO</smiles> is a pyrrole having formyl and hydroxymethyl substituents at positions 2 and 5 respectively; useful as indicator of advanced stages of the Maillard reaction, which produces advanced glycation end-products (AGEs). It has a role as a hapten. It is a member of pyrroles, an aldehyde and an aromatic primary alcohol.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(O)C(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO[C@@H]4O[C@@H]([C@@H](O)[C@@H](O)[C@H]4O)CO</smiles> is Okanin 4'-gentiobioside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCOC(=O)C1=C2C(=C(S1)C)C(=O)NC(N2)C3=CC=C(C=C3)Cl</smiles> is 2-(4-chlorophenyl)-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(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]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O</smiles> is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc with beta configuration at the anomeric position of the reducing-end N-acetyl-D-glucosamine residue. It has a role as an epitope.
The molecule <smiles>CC(C)C1CCC(C)C23CCC4(C)C(CC=C(C)C24)C13</smiles> is A diterpene produced by a diterpene synthase from Allokutzneria albata. It has the role of bacterial metabolite. It is also related to or classified as diterpene . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])[O-]</smiles> is a phenolate anion that is the conjugate base of 4-nitrophenol; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 4-nitrophenol.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)CO)[C@@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O</smiles> is A trisaccharide consisting of beta-D-galctopyranose, beta-D-glucopyranose and D-galactopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is also related to or classified as trisaccharide.
The molecule <smiles>[H][C@@]12CCCC[C@]11CC[N@]2Cc2cc3OCOc3cc12</smiles> is crinan. It is also related to or classified as isoquinoline alkaloid, isoquinoline alkaloid fundamental parent.
The molecule <smiles>CC(C)NC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C3CCCC3)CO)C4=CC=CC=C4</smiles> is (2S,3S)-1-[cyclopentyl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)[O-]</smiles> is a monohydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 5-nitrosalicylic acid. It is a salicylate and a monohydroxybenzoate. It is a conjugate base of a 5-nitrosalicylic acid.
The molecule <smiles>CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O.Br</smiles> is the hydrobromide salt of fenoterol. A beta2-adrenergic agonist, it is used as a bronchodilator in the management of reversible airway obstruction. It has a role as a bronchodilator agent, a beta-adrenergic agonist and a sympathomimetic agent. It contains a fenoterol.
The molecule <smiles>CC(=CCC[C@@]1(CC[C@@]2([C@H]3CC=C4[C@H]([C@@]3(CC[C@]2(C1)C)C)CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid that is chrysene which has been fully hydrogenated except for a double bond between the 12 and 12a positions and which is substituted by methyl groups at positions 1, 1, 4b, 6a, 8 and 10a positions, and by a 4-methylpent-3-en-1-yl group at position 8 (the 2S,4aS,4bR,6aS,8R,10aR,10bS-diastereoisomer). It has been isolated from the root bark of the Panamanian tree Maytenus blepharodes. It has a role as a metabolite. It is a tetracyclic triterpenoid and a secondary alcohol.
The molecule <smiles>NCC(=O)NCCCC[C@H](N)C(O)=O</smiles> is A L-lysine derivative with a glycyl group at the N(6)-position. It is also related to or classified as L-lysine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO</smiles> is conjugate base of 5(S)-HPETE arising from deprotonation of the carboxylic acid function. It has the role of human metabolite. It is also related to or classified as HPETE anion.
The molecule <smiles>CC(C1=CC=CC=C1)NC(=O)COC(=O)C2=CC=C(S2)[N+](=O)[O-]</smiles> is 5-nitro-2-thiophenecarboxylic acid [2-oxo-2-(1-phenylethylamino)ethyl] ester. It is also related to or classified as thiophenes, C-nitro compound.
The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Kaempferol 3-glucosyl-(1->6)-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O</smiles> is 3beta-Acetoxyeriocasin D. It has the role of metabolite. It is also related to or classified as 7alpha-hydroxy steroid .
The molecule <smiles>C(CS(=O)[O-])C(=O)[O-]</smiles> is a monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfino groups of 3-sulfinopropionic acid. Major microspecies at pH 7.3 It is an organosulfinate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 3-sulfinopropionic acid.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)[O-])O)O</smiles> is a DiHETE(1-) that is the conjugate base of 8(S),15(S)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a dihydroxyicosatetraenoate and a long-chain fatty acid anion. It is a conjugate base of an 8(S),15(S)-DiHETE.
The molecule <smiles>CCNC1=C(N=C(C(=N1)C)CN(C2=CC=CC=C2)C(=O)C)C#N</smiles> is N-[[6-cyano-5-(ethylamino)-3-methyl-2-pyrazinyl]methyl]-N-phenylacetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2</smiles> is a sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8, a methylidene group at position 3 and an acetoxy group at position 4. Isolated from Inula hupehensis, it exhibits antineoplastic activity. It has a role as an apoptosis inducer, an immunomodulator, an antineoplastic agent and a plant metabolite. It is an acetate ester, an organic heterotricyclic compound, a sesquiterpene lactone, a cyclic ketone and a gamma-lactone.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is 1-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-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 <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O</smiles> is a branched amino pentasaccharide consisting of four alpha-L-rhamnose residues (one at the reducing end) and a single beta-D-N-acetylglucosamine residue.
The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1</smiles> is A cardenolide glycoside that consists of strophanthidin having a 6-deoxy-alpha-L-mannopyranosyl (L-rhamnosyl) group attached at position 3. It has the role of metabolite. It has the role of vasodilator agent. Its functional parent is strophanthidin.   It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as steroid aldehyde, steroid lactone, 14beta-hydroxy steroid, 19-oxo steroid, 5beta-hydroxy steroid.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(2-chlorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#13, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#13.
The molecule <smiles>CNC(=O)O[C@@H](CC(C)C)c1nc(cs1)[C@H]1OC(=O)C\C=C\C(C)=C\[C@@H](O)[C@@H](C)\C=C(C)/C=C(C)\C=C\[C@@H](O)[C@H](C)[C@H](OC)\C(C)=C\C=C\[C@@H]1C</smiles> is archazolid F. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N[C@H]2CO)CN(CC(C)C)C(=O)C3=CC=CC=N3</smiles> is LSM-42556. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H]C(CC)=CCCCCCCC([O-])=O</smiles> is an undecenoate that is the conjugate base of 8-undecenoic acid. It is also related to or classified as undecenoate.
The molecule <smiles>[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O</smiles> is 3-acetyleriocasin C, (rel)-. It has the role of metabolite. It is also related to or classified as 7alpha-hydroxy steroid .
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@H](O4)NC(=[NH+]CCC[C@@H](C(=O)[O-])[NH3+])N)O)O)O)O)N</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of N(omega)-(ADP-D-ribosyl)-L-arginine; major species at pH 7.3. It is a conjugate base of a N(omega)-(ADP-D-ribosyl)-L-arginine.
The molecule <smiles>C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C=C/C12C(CCCC1(O2)C)(C)C</smiles> is a monocarboxylic acid anion that is the conjugate base of 5,6-epoxyretinoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a monocarboxylic acid anion and a retinoid anion. It is a conjugate base of a 5,6-epoxyretinoic acid.