mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CN(C)CC/C=C/1\\C2=CC=CC=C2SC3=C1C=C(C=C3)Cl</smiles> is a tertiary amine and a member of thioxanthenes. It has a role as a non-narcotic analgesic, an antiemetic, a sedative, a cholinergic antagonist, a dopaminergic antagonist and a first generation antipsychotic.
The molecule <smiles>C1=CC2=C(C=C[NH+]=C2)C(=C1)S(=O)(=O)NCC[NH2+]CC=CC3=CC=C(C=C3)Br</smiles> is an organic cation obtained by protonation of the isoquinoline and secondary amino functions of N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide.
The molecule <smiles>[H]C(=O)C(C)=O</smiles> is A 2-oxo aldehyde derived from propanal. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite.  It is also related to or classified as 2-oxo aldehyde . It is also related to or classified as propanals.
The molecule <smiles>CCC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> is (6R,7S,8R)-8-(hydroxymethyl)-4-(1-oxopropyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is an amino tetrasaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranos, beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a member of acetamides and an amino tetrasaccharide. It derives from a beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp.
The molecule <smiles>[NH3+]CCP(O)([O-])=O</smiles> is zwitterionic form of (2-aminoethyl)phosphonic acid. It is also related to or classified as zwitterion .
The molecule <smiles>CC(=CCC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)CC=C(C)C)O)C</smiles> is a dihydroxyflavone that is chrysin substituted by prenyl groups at positions 6 and 8 respectively. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO</smiles> is N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-methyl-4-imidazolyl)sulfonyl]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>O=C1N[C@@](O)(C(=O)N[C@]1(O)CC2=CC=CC=C2)CC(C)C</smiles> is Lepistamide B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(O)=O)O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A beta-D-Xylp-(1->4)-D-GlcpA in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-xylose. Its functional parent is beta-D-glucuronic acid. It is also related to or classified as beta-D-Xylp-(1->4)-D-GlcpA .
The molecule <smiles>C1=C(C=C(C2=C1C(=O)C(=O)C(=C2[O-])C3=C(C4=C(C=C(C=C4O)O)C(=O)C3=O)[O-])O)O</smiles> is dianion of 3,3'-biflaviolin arising from selective deprotonation of the OH groups at the 2- and 2'-positions. It is a conjugate base of a 3,3'-biflaviolin. It is a conjugate acid of a 3,3'-biflaviolin(3-).
The molecule <smiles>COC1=C(C(=C2C(=O)C=COC2=C1)O)OC</smiles> is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and methoxy groups at positions 6 and 7 respectively. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, an aromatic ether and a member of phenols. It derives from a chromone.
The molecule <smiles>CC(CC(=O)O[C@@H]1[C@H]([C@@H](O[C@H]2[C@@H]1O[C@](OC2)(C)C(=O)[O-])O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)O)OC(=O)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)[O-])O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)[O-])O)O)O)O)OC(=O)C)O)O)CO)CO)CO)O)O)O</smiles> is a branched polysaccharide acid oxoanion comprised of an octasaccharide repeating unit consisting of a backbone of two glucose and two glucuronic acid residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two pyruvyl and one non-stoichiometric O-acetyl group, and one non-stoichiometric hydroxybutanoyl group. Note that the structure shown and its molfile represent only one of the possible substitution patterns.
The molecule <smiles>C1[C@H](N=C(C=C1C=CN2[C@@H](CC3=CC(=O)C(=O)C=C32)C(=O)O)C(=O)O)C(=O)O</smiles> is an indoledione obtained by formal oxidation of the dihydroxyindole moiety of betanidin to the corresponding quinone. It is a member of orthoquinones, a tricarboxylic acid, an indoledione, an olefinic compound and a dihydropyridine. It derives from a betanidin.
The molecule <smiles>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]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A highly branched amino nonasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. Found on Cry j 1, the major allergen of Cryptomeria japonica pollen. It has the role of carbohydrate allergen. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide, oligosaccharide derivative.
The molecule <smiles>CC(C)[C@@H](C(=O)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by removal of a proton from both carboxy groups of (2S)-2-isopropyl-3-oxosuccinic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a succinate(2-). It is a conjugate base of a (2S)-2-isopropyl-3-oxosuccinic acid.
The molecule <smiles>O=C(NC1=CN(C)C(=C1)C(=O)NCCC(=N)N)C=2N(C=C(C2)NC(=O)[C@H]3N=C(N)CC3)C</smiles> is Anthelvencin C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=C(C(=CC=C1)C=O)O</smiles> is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen ortho- to the hydroxy group is substituted by a methyl group. It is a member of benzaldehydes and a member of phenols. It derives from a salicylaldehyde.
The molecule <smiles>C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of (2S,3S)-2,3-dihydroxy-2-isopropylbutanoic acid with the hydroxy group of (7aS)-2,3,5,7a-tetrahydropyrrolizin-7-ylmethanol. It has a role as a plant metabolite. It is a member of pyrrolizines, a butyrate ester, a carboxylic ester, a secondary alcohol, a tertiary alcohol and a pyrrolizidine alkaloid.
The molecule <smiles>C(=O)(C(=O)O)C(=O)[O-]</smiles> is a dicarboxylic acid monoanion. It derives from a malonate(1-). It is a conjugate base of an oxomalonic acid. It is a conjugate acid of an oxomalonate(2-).
The molecule <smiles>CN1[C@H]2CCC[C@@H]1CC2</smiles> is tropane. It is also related to or classified as alkaloid fundamental parent, tropane alkaloid, saturated organic heterobicyclic parent, azabicycloalkane.
The molecule <smiles>O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=CC=C(C8C7C[C@@H]6CC5)C[C@H](O)C(O)(C)C)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1[C@H]9OC9(C)C)O4)(C)C</smiles> is Tolypocladin I. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1=NC(=NC(=N1)OC)N</smiles> is a monoamino-1,3,5-triazine that is 1,3,5-triazin-2-amine substituted by a methoxy group at position 4 and a methyl group at position 6. It is a metabolite of the herbicide thifensulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is a monoamino-1,3,5-triazine and an aromatic ether.
The molecule <smiles>CCCCC/C=C\\C(/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETE that is arachidonic acid carrying a hydroxy substituent at position 13. It has a role as a rat metabolite. It is a HETE and a secondary allylic alcohol. It derives from an arachidonic acid. It is a conjugate acid of a 13-HETE(1-).
The molecule <smiles>[O-][O+]=O</smiles> is an elemental molecule with formula O3. An explosive, pale blue gas (b.p. -112℃) that has a characteristic, pleasant odour, it is continuously produced in the upper atmosphere by the action of solar ultraviolet radiation on atmospheric oxygen. It is an antimicrobial agent used in the production of bottled water, as well as in the treatment of meat, poultry and other foodstuffs. It has a role as a member of greenhouse gas, a disinfectant, a tracer, an electrophilic reagent, a mutagen, an oxidising agent and an antiseptic drug. It is a member of reactive oxygen species, an elemental molecule, a triatomic oxygen and a gas molecular entity.
The molecule <smiles>C1CC(C1)C(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6R,7S,8S)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O1C2=C(O[C@@](C=3NCCN3)(C1)[H])C=CC=C2</smiles> is an idazoxan that has S configuration. It is also related to or classified as idazoxan .
The molecule <smiles>CCCCC1CC(=O)OC1</smiles> is a butan-4-olide that is gamma-butyrolactone substituted by a butyl group at position 4. It has a role as a metabolite. It derives from a gamma-butyrolactone.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)COP(=O)([O-])[O-])O)O)O)O</smiles> is dianion of 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OS(=O)(=O)O)O</smiles> is an amino disaccharide composed of 3-sulfated beta-D-galactose and N-acetyl-alpha-D-galactosaminyl residues in beta-(1->3) linkage. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
The molecule <smiles>C=1(C(OC(=CC1O)C(CC/C=C/NC(OC)=O)C)=O)C(/C(=C/C=C(/CCC)\C)/C)=O</smiles> is myxopyronin A. It is also related to or classified as carbamate ester, organooxygen heterocyclic antibiotic, 2-pyranones.
The molecule <smiles>C[C@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-38259. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NC(=O)Cc1ccccc1</smiles> is A monocarboxylic acid amide that is acetamide substituted by a phenyl group at position 2. It has the role of mouse metabolite. Its functional parent is phenylacetic acid. It is also related to or classified as monocarboxylic acid amide .
The molecule <smiles>C1=CC2=C(C=C1O)C3=C4N2C(=O)C=CC4=NC=C3</smiles> is an indole alkaloid that is canthin-6-one substituted by a hydroxy group at position 10. Isolated from Simaba multiflora, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an indole alkaloid and an organic heterotetracyclic compound. It derives from a canthin-6-one.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O</smiles> is a trianionic form of UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine having anionic carboxylic acid and diphosphate groups and a protonated primary amino group (at the side-chain of the lysine residue; major species at pH7.3. It is a nucleotide-sugar oxoanion and a dicarboxylic acid anion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine.
The molecule <smiles>O(C1=C(O)C(=C(O)C=C1)C[C@H](O)C)C</smiles> is (2′R)-2-(2′-hydroxypropyl)-4-methoxyl-1,3-benzenediol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[H][C@]12CN=C(N)N1c1ccccc1Cc1ccccc21</smiles> is an epinastine that has S configuration at the chiral centre. It is also related to or classified as epinastine .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid. It is a very long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA(4-).
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as stearoyl. It has a role as a human metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 18:0. It derives from an octadecanoic acid. It is a tautomer of a 1-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5CCCCC5</smiles> is 1-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-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-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1</smiles> is minaprine. It has the role of antidepressant. It has the role of cholinergic drug. It has the role of antiparkinson drug. It has the role of serotonin uptake inhibitor. It has the role of dopamine uptake inhibitor. It is also related to or classified as secondary amine . It is also related to or classified as pyridazines, morpholines.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1</smiles> is a tripeptide consisting of Z-Val-Ala-Asp(OMe) in which the C-terminal OH group has been replaced by a fluoromethyl group. An irreversible pan-caspase inhibitor. It has a role as an apoptosis inhibitor and a protease inhibitor. It is a carbamate ester, a tripeptide and an organofluorine compound.
The molecule <smiles>O=C1OC(=C(C)C(=C1C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H]4[C@]3(CC[C@H](O4)C(O)(C)C)C)C)O)C</smiles> is Higginsianin C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
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)OCCS(=O)CCCCC(=O)N(CCNC(=O)CCC(=O)N)CCNC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC7=CNC=N7)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)N)CO)O)O)O)O</smiles> is a carbohydrate-functionalised sequence-defined oligo(amidoamine) in which an Asn-Leu-Phe-Gln-Val-Val-His-Asn-Ser-Tyr-Asn-Arg-Pro-Ala-Tyr-Ser-Pro-Gly amino acid sequence is linked via its terminal glycine residue to the terminal amino group of a (2-{[2-(4-amino-4-oxobutanamido)ethyl]amino}ethyl)amino chain, to the -NH- group proximal to the amino-acid-linked amino group of which is also linked an alpha-L-rhamnosyl-(1->3)-beta-D-glucosyloxy disaccharide unit via a 5-(ethylsulfinyl)pentanoyl chain.
The molecule <smiles>[H]C(=O)CCCNCCCNC(C)=O</smiles> is the N-(3-acetamidopropyl)-derivative of 4-aminobutanal. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as alpha-CH2-containing aldehyde .
The molecule <smiles>CN</smiles> is the simplest of the methylamines, consisting of ammonia bearing a single methyl substituent. It has a role as a mouse metabolite. It is a primary aliphatic amine, a one-carbon compound and a member of methylamines. It is a conjugate base of a methylammonium.
The molecule <smiles>CCC#CC#CC#CC(=O)N</smiles> is a triyne amide produced by the Brazilian fungus Agrocybe perfecta (Basidiomycota). It has a role as a metabolite. It is a triyne, a ynamide and a primary carboxamide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(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</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6S,7S,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@@H](OC2=C(C1=O)C(=CC3=C2[C@@H]4C[C@](O3)(OC5=CC(=CC(=C45)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O</smiles> is a biflavonoid isolated from the rhizome of Sarcophyte piriei and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a biflavonoid, a monosaccharide derivative, a beta-D-glucoside and a hydroxyflavonoid. It derives from an eriodictyol.
The molecule <smiles>CC(C)[N+]([O-])=O</smiles> is A secondary nitroalkane that is propane in which a hydrogen at position 2 has been replaced by a nitro group. Mainly used as a solvent (b.p. 120degreeC). It has the role of xenobiotic. It has the role of polar aprotic solvent. It has the role of carcinogenic agent. It has the role of hepatotoxic agent. It is also related to or classified as secondary nitroalkane .
The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)C)OC1</smiles> is a spirostanyl glycoside that is pennogenin attached to a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the stem bark of Dracaena mannii, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a spirostanyl glycoside, a 17alpha-hydroxy steroid, a beta-D-glucoside and a monosaccharide derivative. It derives from a pennogenin.
The molecule <smiles>N[NH-]</smiles> is hydrazinide. It is a conjugate acid of hydrazine-1,2-diide. It is a conjugate acid of hydrazine-1,1-diide. It is also related to or classified as nitrogen hydride.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O</smiles> is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)(1-).
The molecule <smiles>C[C@@](CO)(OP(O)(O)=O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is 4-CDP-2-C-methyl-D-erythritol 2-phosphate. It has the role of Escherichia coli metabolite. It is a conjugate acid of 4-CDP-2-C-methyl-D-erythritol 2-phosphate(4-).   It is also related to or classified as nucleotide-alditol . It is also related to or classified as alditol 4-phosphate, tetritol phosphate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a hexatriacontatetraenoate that is the conjugate base of (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is 1-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-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-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C12CCC(=C)C1C2</smiles> is a thujene that is a bicyclic monoterpene isolated from the essential oils of various plant species. It has a role as a plant metabolite.
The molecule <smiles>NC(=O)CC(=O)C(O)=O</smiles> is A dicarboxylic acid monoamide that is  succinamic acid substituted by an oxo group at position 2. Its functional parent is succinamic acid. It is a conjugate acid of 2-oxosuccinamate. It is also related to or classified as oxo carboxylic acid, dicarboxylic acid monoamide.
The molecule <smiles>C=1(C(=O)OC2=CC(=CN=C2)Cl)C=3NC=CC3C=CC1</smiles> is (5-Chloropyridin-3-yl) 1H-indole-7-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as indoles.
The molecule <smiles>[O-]C(=O)[C@H](CS([O-])(=O)=O)OP([O-])([O-])=O</smiles> is A quadruply-charged carboxyalkyl phosphate oxoanion resulting from global deprotonation of (2R)-O-phospho-3-sulfolactic acid. Its functional parent is (R)-lactate. It is also related to or classified as O-phospho-3-sulfolactate(4-) . It is also related to or classified as carboxyalkyl phosphate oxoanion.
The molecule <smiles>C[C@]12CCC3=C([C@@H]1C(=O)C(=C2)Cl)C(=O)C=C4[C@@]3([C@@H]([C@H](C=C4)Cl)Cl)CCl</smiles> is an androstanoid that is androsta-3,5,8,16-tetraene substituted by chloro groups at positions 1, 2, 16 and 19 and oxo groups at positions 7 and 15 (the 1beta,2alpha stereoisomer). It is isolated from burrowing sponge Cliona nigricans and exhibits cytotoxic efficacy. It has a role as a metabolite and an antineoplastic agent. It is a 15-oxo steroid, a 7-oxo steroid, an androstanoid and a chlorinated steroid.
The molecule <smiles>CCC(CC(=O)O)O</smiles> is a short-chain fatty acid that is valeric acid in which one of the methylene hydrogens at position 3 has been replaced by a hydroxy group. It is a short-chain fatty acid, a 3-hydroxy fatty acid and a ketone body. It derives from a valeric acid.
The molecule <smiles>Cc1cccc(O)c1C(O)=O</smiles> is A monohydroxybenzoic acid that is salicylic acid in which the hydrogen ortho to the carboxylic acid group is substituted by a methyl group. It has the role of plant metabolite. It has the role of Penicillium metabolite. Its functional parent is salicylic acid. It is a conjugate acid of 6-methylsalicylate. It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a tripeptide composed of L-glutamic acid, L-isoleucine and L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-isoleucine and a L-serine.