mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</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]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosylgalactose consisting of alpha-D-galactose having an alpha-L-rhamnosyl attached at the 3-position. It has the role of epitope. It is also related to or classified as glycosylgalactose.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)O</smiles> is a steroid acid that is 23,24-bisnor-chol-4-en-22-oic acid bearing an additional oxo substituent at position 3. It is a steroid acid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a 3-oxo-23,24-bisnorchol-4-en-22-oate. It derives from a hydride of a pregnane.
The molecule <smiles>CC1=CC(=O)C2=C(O1)C3=C(C=C(C=C3C=C2O)OC)OC</smiles> is a naphtho-gamma-pyrone that is 4H-naphtho[1,2-b]pyran-4-one carrying a methyl substituent at position2, a hydroxy substituent at position 5 and two methoxy substotuents at positions 8 and 10. Originally isolated from Aspergillus niger. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor, an Aspergillus metabolite, a marine metabolite and an antiviral agent. It is a naphtho-gamma-pyrone, an aromatic ether and a member of phenols.
The molecule <smiles>C(C(=O)N)[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@@H](CC(=O)N)C(=O)N[C@H](C(N[C@H](C(N[C@@H](CC(=O)N)C(N[C@H](C(=O)N1[C@@H](CCC1)C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N2[C@H](C(=O)NCC(NCCN(CCNC(CCC(NCCN(CCNC(CCC(NCCN(CCNC(CCC(NCCN(CCNC(CCC(NCCN(CCNC(CCC(N)=O)=O)C(CCCCS(=O)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)=O)=O)=O)C(CCCCS(=O)CCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)=O)=O)=O)C(CCCCS(=O)CCO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)=O)=O)=O)C(CCCCS(=O)CCO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@@H]([C@H]([C@@H](O%10)C)O)O)O)O)=O)=O)=O)C(CCCCS(=O)CCO[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O)O[C@H]%12[C@@H]([C@@H]([C@H]([C@@H](O%12)C)O)O)O)O)=O)=O)CCC2)=O)CO)=O)CC%13=CC=C(C=C%13)O)=O)C)CCCNC(N)=N)=O)=O)CC%14=CC=C(C=C%14)O)=O)CO)=O)CC=%15N=CNC%15)C(C)C)=O)C(C)C)=O)CCC(=O)N)=O)CC=%16C=CC=CC%16)=O)CC(C)C)=O)N</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 amino group at C-1 of a 54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-ylamino chain, to the -NH- groups at positions 3, 14, 25, 36 and 47 of which are also linked alpha-L-rhamnosyl-(1->3)-beta-D-glucosyloxy disaccharide units via 5-(ethylsulfinyl)pentanoyl chains. It is also related to or classified as oligo(amidoamine).
The molecule <smiles>C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C</smiles> is a quaternary ammonium ion that is a depolarising muscle relaxant whose structure comprises a decane-1,10-diamine core in which each amino group carries three methyl substituents. It has a role as a muscle relaxant and a nicotinic acetylcholine receptor agonist. It derives from a hydride of a decane.
The molecule <smiles>[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O</smiles> is the D-enantiomer of mannaric acid. It is a conjugate acid of a D-mannarate(1-). It is an enantiomer of a L-mannaric acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5R,6R,9S)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[17OH2]</smiles> is the stable isotope of oxygen with relative atomic mass 16.999131. The least abundant (0.038 atom percent) isotope of naturally occurring oxygen.
The molecule <smiles>COC(=O)C[C@H]1[C@]2(C)C[C@@]3(OC(C)=O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(=O)C(C)(C)O)C4=C1[C@H](OC(C)=O)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> is A  limonoid that is the 1,30-diacetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has the role of plant metabolite. Its functional parent is 2-hydroxyisobutyric acid. Its functional parent is trichagmalin F. Its functional parent is tiglic acid. It is also related to or classified as delta-lactone .  It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol .    It is also related to or classified as acetate ester . It is also related to or classified as furans, bridged compound, organic heteropentacyclic compound, limonoid.
The molecule <smiles>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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)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)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is a branched amino oligosaccharide that is a pentacosasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear undecasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O</smiles> is A triacyl lipopeptide consisting of the tripeptide L-cysteinyl-L-seryl-L-serine with the cysteinyl residue carrying N-palmitoyl and S-2,3-bis(palmitoyloxy)propyl groups. It is also related to or classified as triacyl lipopeptide.
The molecule <smiles>C1CN[C@@H]([C@H]1O)C(=O)O</smiles> is the (3S)-trans-diastereomer of 3-hydroxy-L-proline. It has a role as a metabolite. It is a tautomer of a trans-3-hydroxy-L-proline zwitterion.
The molecule <smiles>CC1=C(C(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C)Br</smiles> is a sulfonamide consisting of 5-bromo-4,6-dimethylpyrimidine with a 4-aminobenzenesulfonamido group at the 2-position. A long-acting derivative of sulfamezathine, it is used in the poultry, swine and cattle industries for the treatment of coccidiosis and various bacterial infections. It has a role as an antibacterial agent. It derives from a sulfamethazine.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC</smiles> is a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as octanoyl. It derives from an octanoic acid.
The molecule <smiles>C(CC(=O)N[C@@H](CC#N)C(=O)O)[C@@H](C(=O)O)N</smiles> is a dipeptide composed of 3-cyano-L-alanine and L-glutamine joined by a peptide linkage formed from the side-chain of glutamine. It has a role as a plant metabolite and a mouse metabolite. It derives from a L-glutamine and a 3-cyano-L-alanine.
The molecule <smiles>CN1CCN(CC1)CCN</smiles> is a N-alkylpiperazine that is piperazine substituted by a methyl and a 2-aminoethyl group at the N atoms respectively. It has a role as a human metabolite.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4</smiles> is (6R,7S,8R)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>S(O[C@H]1[C@H](O)C(OS(O)(=O)=O)[C@@H](OC1C(O)=O)OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(OC)C=C4)(O)(=O)=O</smiles> is Isoscutellarein 4'-methyl ether 8-(2'',4''-disulfatoglucuronide). It is also related to or classified as glucosiduronic acid, flavonoids.
The molecule <smiles>[O-]C(CCCCCCCCCCCCCCCC(C)C)=O</smiles> is A branched-chain saturated fatty acid anion that is the conjugate base of 17-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as branched-chain saturated fatty acid anion, methyl-branched fatty acid anion.
The molecule <smiles>C1CCC(CC1)C2=NN=C(S2)NC(=O)C3=CC=CO3</smiles> is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-furancarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C[N+](C)(C)CCP(=O)(O)O</smiles> is a quaternary ammonium ion where three methyl groups and one 2-phosphoethyl group are attached to the nitrogen. It has a role as a mouse metabolite. It derives from a phosphonic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9S,10R)-16-[(4-chlorophenyl)sulfonylamino]-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-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)[C@H]1O[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A dicarboxylic acid diamide obtained by formal condensation of one molecule of alpha,alpha-trehalose dicarboxylic acid and two molecules of dioctadecylamine. It is also related to or classified as dicarboxylic acid diamide, glycosyl glycoside derivative.
The molecule <smiles>C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N</smiles> is a member of the class of pyrazines resulting from the formal monoacylation of guanidine with the carboxy group of 3,5-diamino-6-chloropyrazine-2-carboxylic acid. It has a role as a sodium channel blocker and a diuretic. It is a member of pyrazines, an organochlorine compound, an aromatic amine and a member of guanidines. It is a conjugate base of an amiloride(1+).
The molecule <smiles>C1=CC(=C(C(=C1)Br)O)Br</smiles> is a dibromophenol that is phenol in which both of the hydrogens that are ortho to the phenolic hydroxy group have been replaced by bromines. It has a role as a marine metabolite. It is a bromohydrocarbon and a dibromophenol. It derives from a 1,3-dibromobenzene.
The molecule <smiles>COC(=O)C[C@H]1[C@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(=O)C(C)(C)O)C4=C1[C@H](OC(C)=O)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> is A  limonoid that is the 30-acetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has the role of plant metabolite. Its functional parent is 2-hydroxyisobutyric acid. Its functional parent is trichagmalin F. Its functional parent is tiglic acid. It is also related to or classified as delta-lactone .  It is also related to or classified as methyl ester . It is also related to or classified as furans, bridged compound, organic heteropentacyclic compound, limonoid.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC=O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC=O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)OCCCCCN)O)O)O)O)NC=O</smiles> is a methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a methyl group. It is a methyl glycoside and a tetrasaccharide derivative.
The molecule <smiles>CCCN1C2=C(C(=O)N(C1=O)C)NC=N2</smiles> is an oxopurine that is 1-methyl-7H-xanthine in which the hydrogen attached to the nitrogen at position 3 has been replaced by a propyl group. It has a role as a bronchodilator agent. It derives from a 1-methyl-7H-xanthine and an enprofylline.
The molecule <smiles>COc1cc(ccc1OC(C)=O)[C@@H](OC(C)=O)C=C</smiles> is an acetate ester that is eugenol acetate substituted by an acetoxy group at position 1. It has the role of plant metabolite. Its functional parent is eugenol.   It is also related to or classified as acetate ester . It is also related to or classified as monomethoxybenzene, phenylpropanoid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=COC=N4</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxazolylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is A phosphoethanolamine consisting of ethanolamine having a cytidine 5'-diphosphate moiety attached to the oxygen. It has the role of mouse metabolite. It is a conjugate acid of CDP-ethanolamine(1-). It is also related to or classified as nucleotide-(amino alcohol)s, phosphoethanolamine.
The molecule <smiles>C1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)C4=CC=C(C=C4)F)O</smiles> is 2-[(3S,6aS,8S,10aS)-1-[(4-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)/C=C/C(=O)C4=CC=CC=C4</smiles> is a a monocarboxylic acid amide that is 2,2-diphenylacetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 4-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl group. It is an enone, a monocarboxylic acid amide and an aromatic ketone.
The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(=O)C(C)(C)O)C4=C1[C@H](O)[C@@]3(O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> is A limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has the role of plant metabolite. Its functional parent is 2-hydroxyisobutyric acid. Its functional parent is tiglic acid. It is also related to or classified as delta-lactone .  It is also related to or classified as methyl ester .    It is also related to or classified as enoate ester . It is also related to or classified as furans, bridged compound, organic heteropentacyclic compound, limonoid.
The molecule <smiles>[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H](CO)[C@]3([H])O[C@@H](O[C@H](CO)[C@]4([H])O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A galactotetraose composed of four beta-D-galactofuranose units joined by (1->5)-linkages. It is also related to or classified as galacotetraose.
The molecule <smiles>CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C</smiles> is a malonate ester that is diisopropyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. An insecticide and fungicide used to control a range of diseases including Pyricularia oryzae, Helminthosporium sigmoideum and Fusarium nivale. It has a role as an insecticide, an environmental contaminant, a phospholipid biosynthesis inhibitor and an antifungal agrochemical. It is a malonate ester, a member of dithiolanes and an isopropyl ester. It derives from a malonic acid. It derives from a hydride of a 1,3-dithiolane.
The molecule <smiles>C(/C=C/C=C/C(=O)O)C/C=C/C=C/C(=O)O</smiles> is a dodecatetraenedioic acid with double bonds at positions 2, 4, 8, and 10 (all E isomer). It has a role as a metabolite.
The molecule <smiles>[O-]C(=O)CCC=O</smiles> is the conjugate base of 4-oxobutanoic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as 4-oxo monocarboxylic acid anion, aldehydic acid anion.
The molecule <smiles>C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)[O-])C(=O)O</smiles> is conjugate base of N-benzoyl-4-hydroxyanthranilic acid; major species at pH 7.3. It is a conjugate base of a N-benzoyl-4-hydroxyanthranilic acid.
The molecule <smiles>CC1=C(C=C2C(=C1OC)C(=O)C3=C(C2=O)C=C(C=C3)O)O</smiles> is a member of the class of hydroxyanthraquinones that is anthracene-9,10-dione substituted by hydroxy groups at positions 3 and 6, a methoxy group at position 1 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is an aromatic ether and a dihydroxyanthraquinone.
The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8S,9S,10R)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
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)CC3=CC=CC=N3</smiles> is 2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COCC(COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is dianion of 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>COC(=O)C[C@H]1[C@]2(C)C[C@@]3(OC(C)=O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(C)=O)C4=C1[C@H](OC(C)=O)[C@@]3(OC(C)=O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> is A  limonoid that is the 15-acetyl derivative of trichagmalin E. It has been isolated from Trichilia connaroides. It has the role of plant metabolite. Its functional parent is trichagmalin E. Its functional parent is tiglic acid. It is also related to or classified as delta-lactone .  It is also related to or classified as methyl ester .    It is also related to or classified as acetate ester . It is also related to or classified as furans, bridged compound, organic heteropentacyclic compound, limonoid.
The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is A triacyl-sn-glycerol in which the 1-acyl group is tetradecanoyl while the 2- and 3-acyl groups are hexadecanoyl. It has the role of human blood serum metabolite. Its functional parent is hexadecanoic acid. Its functional parent is tetradecanoic acid. It is also related to or classified as triacyl-sn-glycerol . It is also related to or classified as triacylglycerol 46:0 .
The molecule <smiles>OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A linear trisaccharide composed of D-galactose having a alpha-L-arabinosyl-(1->3)-beta-D-galactosyl moiety attached at the 6-position. It is also related to or classified as trisaccharide.
The molecule <smiles>CC1=CC(=C(C2=CC(=C(C=C2)N)C)C3=CC(=C(C=C3)N)C)C=CC1=N.Cl</smiles> is a hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the minor constituents of Basic fuchsin, together with pararosanilin, rosanilin and magenta II. It has a role as a histological dye and a fluorochrome. It contains a new fuchsin(1+).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCC</smiles> is a triacylglycerol 38:0 in which the acyl groups at positions 1, 2 and 3 are specified as octanoyl, tetradecanoyl and hexadecanoyl respectively. It has a role as a Papio hamadryas metabolite. It is a triacylglycerol 38:0 and a triacyl-sn-glycerol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a hexacosanoic acid.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C</smiles> is an 11-oxo steroid that is corticosterone in which the hydroxy substituent at the 11beta position has been oxidised to give the corresponding ketone. It has a role as a human metabolite and a mouse metabolite. It is a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, an 11-oxo steroid, a corticosteroid and a primary alpha-hydroxy ketone. It derives from a corticosterone.
The molecule <smiles>COP(=S)(OC1=CC(Cl)=C(Br)C=C1Cl)C1=CC=CC=C1</smiles> is an organic phosphonate that is phenylphosphonothioic O,O-acid in which the hydroxy groups are substituted by methoxy and 4-bromo-2,5-dichlorophenoxy groups. It is also related to or classified as dichlorobenzene . It is also related to or classified as bromobenzenes, organic phosphonate, phosphonic ester.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CN(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3</smiles> is 2-(dimethylamino)-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(OC(C)=O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](O)C4=C1[C@H](OC(C)=O)[C@@]3(OC(C)=O)[C@H]2OC(=O)C(\C)=C\C)c1ccoc1</smiles> is A limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has the role of plant metabolite. Its functional parent is tiglic acid. It is also related to or classified as delta-lactone .  It is also related to or classified as methyl ester .    It is also related to or classified as acetate ester . It is also related to or classified as enoate ester . It is also related to or classified as furans, bridged compound, organic heteropentacyclic compound, limonoid.