mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Cc1c(O)c2C(=O)C[C@H](Oc2c(C)c1O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O</smiles> is A flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (6''-O-p-hydroxybenzoyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside .    It is also related to or classified as 4-hydroxybenzoate ester . It is also related to or classified as trihydroxyflavanone, monosaccharide derivative, flavanone glycoside.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)OC1OCCCCCC(O)=O</smiles> is A glycoside that consists of alpha-D-galactosyl-(1->3)-alpha-D-galactosyl-(1->4)-N-acetyl-D-glucosamine in which the hydrogen at the reducing end is substituted by a carboxypentyl group. It is also related to or classified as glycoside . It is also related to or classified as monocarboxylic acid, trisaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCC(=O)N(C)C</smiles> is a fatty amide obtained by formal condensation of the carboxy group of hexadec-9-enoic acid with dimethylamine. Skin and eye irritant. It has a role as an epitope. It derives from a tetradecanoic acid and a dimethylamine.
The molecule <smiles>CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc(N)[nH]c2=O</smiles> is guanosine with the hydrogen on the hydroxyl at position C-2' substituted with a methyl group. It has the role of metabolite. It is also related to or classified as methylguanosine.
The molecule <smiles>CCC(O)=O</smiles> is A short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group. It has the role of antifungal drug. It is a conjugate acid of propionate.  It is also related to or classified as short-chain fatty acid . It is also related to or classified as saturated fatty acid.
The molecule <smiles>C(CO)N</smiles> is a member of the class of ethanolamines that is ethane with an amino substituent at C-1 and a hydroxy substituent at C-2, making it both a primary amine and a primary alcohol. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary amine, a primary alcohol and a member of ethanolamines. It is a conjugate base of an ethanolaminium(1+).
The molecule <smiles>Cc1c(O)c2C(=O)C[C@H](Oc2c(C)c1O[C@@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O</smiles> is A flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (6''-O-p-coumaroyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has the role of metabolite. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor. Its functional parent is trans-4-coumaric acid. It is also related to or classified as beta-D-glucoside . It is also related to or classified as cinnamate ester, trihydroxyflavanone, monosaccharide derivative, flavanone glycoside.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-Galp in which the configuration of the D-galactosyl residue at the reducing end is beta. It is also related to or classified as beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-Galp .
The molecule <smiles>CC[C@H](/C=C/[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)C(C)C</smiles> is a member of the class of phytosterols that is stigmasta-5,22-diene substituted by hydroxy groups at positions 3 and 20 (the 3beta,22E stereoisomer). Isolated from the whole plants of Leucas urticifolia, it exhibits cholinesterase inhibitory activity. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a member of phytosterols, a 3beta-sterol, a tertiary alcohol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a stigmastane.
The molecule <smiles>N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> is the N(6)-(1,3-dicarboxypropan-1-yl) derivative of L-lysine. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of L-saccharopinate(1-). It is also related to or classified as L-lysine derivative, amino acid opine.
The molecule <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O</smiles> is A hydroperoxy fatty acid anion that is the conjugate base of 12(R)-HPETE, obtained by deprotonation of the carboxy group. It is also related to or classified as HPETE anion.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C</smiles> is A 3-oxo-5beta-steroid that is 7-deoxycholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has the role of human metabolite. It is a conjugate acid of 12alpha-hydroxy-3-oxo-5beta-cholan-24-oate. It is also related to or classified as 3-oxo-5beta-steroid . It is also related to or classified as bile acid, monohydroxy-5beta-cholanic acid, 12alpha-hydroxy steroid.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is conjugate base of dolichyl beta-D-glucosyl phosphate arising from deprotonation of the free OH group of the phosphate. It is a conjugate base of a dolichyl beta-D-glucosyl phosphate.
The molecule <smiles>[NH3+][C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups and protonation of the amino group of L-gamma-glutamyl phosphate; 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 organophosphate oxoanion.
The molecule <smiles>C1=CC=C(C=C1)CNC(=O)NC(=O)COC(=O)C2=CC=C(S2)[N+](=O)[O-]</smiles> is 5-nitro-2-thiophenecarboxylic acid [2-oxo-2-[[oxo-[(phenylmethyl)amino]methyl]amino]ethyl] ester. It is also related to or classified as thiophenes, C-nitro compound.
The molecule <smiles>Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 5', methyl group at positions 6 and 8 and a beta-D-glucopyranosyloxy residue at position 2'. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has the role of metabolite. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor. It is also related to or classified as beta-D-glucoside . It is also related to or classified as trihydroxyflavanone, monosaccharide derivative, flavanone glycoside.
The molecule <smiles>[NH4+].CC([O-])=O</smiles> is an ammonium salt obtained by reaction of ammonia with acetic acid. A deliquescent white crystalline solid, it has a relatively low melting point (114degreeC) for a salt. Used as a food acidity regulator, although no longer approved for this purpose in the EU. It has the role of buffer. It has the role of food acidity regulator. It is also related to or classified as ammonium salt, acetate salt.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)[C@H](C)N</smiles> is a sphingoid consisting of 3-dehydrosphinganine in which the terminal hydroxy group is replaced by a hydrogen. It derives from a 3-dehydrosphinganine. It is a conjugate base of a 1-deoxy-3-dehydrosphinganine(1+).
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C</smiles> is A 3-oxo steroid that is cholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has the role of human metabolite. It is a conjugate acid of 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate. It is also related to or classified as 3-oxo-5beta-steroid .   It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as dihydroxy-5beta-cholanic acid, bile acid, 12alpha-hydroxy steroid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is the 2-hydroxy derivative of octacosanoic acid. It is a 2-hydroxy fatty acid and an ultra-long-chain fatty acid. It derives from an octacosanoic acid. It is a conjugate acid of a 2-hydroxyoctacosanoate.
The molecule <smiles>O=C1N([C@H]([C@H](O)CC(=O)O[C@@H](CC(O[C@H]1C(C)C)=O)CCCCCCC)CC2=CC=CC=C2)C</smiles> is Hapalosin D. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>COc1ccc(O)c(c1)[C@@H]1CC(=O)c2c(O)c(C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2O1</smiles> is A flavanone glycoside that is (2S)-flavanone substituted by methyl groups at positions 6 and 8, hydroxy groups at positions 5 and 2', a methoxy group at position 5' and a beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against alpha-glucosidase and aldose reductase. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monomethoxyflavanone, dihydroxyflavanone, monosaccharide derivative, flavanone glycoside.
The molecule <smiles>[O-]C(=O)[C@@H]1CC(=O)C[NH2+]1</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 4-oxo-L-proline; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>Cl.C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CNC=3C(C(C3N)=O)=O</smiles> is the hydrochloride salt of pibutidine. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It was in phase III clinical trials in Japan (now discontinued). It has the role of H2-receptor antagonist. It has the role of anti-ulcer drug. It is also related to or classified as hydrochloride.
The molecule <smiles>C(=C\\C=O)\\C=C(/C(=O)O)\\N</smiles> is a muconic semialdehyde having a 2-amino substituent. It has a role as a mouse metabolite. It is a muconic semialdehyde and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-aminomuconate 6-semialdehyde(1-). It is a tautomer of a 2-aminomuconic 6-semialdehyde zwitterion.
The molecule <smiles>C1=CSC(=C1)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of thiophene-2-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a thiophene-2-carboxylic acid.
The molecule <smiles>CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1c1c[nH]c(=O)[nH]c1=O</smiles> is A methylpseudouridine in which the methyl group is located at position O-2' on the ribose ring. It is also related to or classified as methylpseudouridine.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O</smiles> is A dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 7 respectively. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of chenodeoxycholate. It is also related to or classified as C24-steroid, dihydroxy-5beta-cholanic acid, bile acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GT1b (d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and an alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(3-). It is a conjugate base of a ganglioside GT1b.
The molecule <smiles>C(C([NH3+])(C)CO)([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-methylserine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C1=CN(C(=C1)C=C2C(=N)N3C=CSC3=NC2=O)CC4=CC=C(C=C4)F</smiles> is 6-[[1-[(4-fluorophenyl)methyl]-2-pyrrolyl]methylidene]-5-imino-7-thiazolo[3,2-a]pyrimidinone.  It is also related to or classified as monofluorobenzenes . It is also related to or classified as thiazolopyrimidine.
The molecule <smiles>Cc1c(O)c2C(=O)C[C@H](Oc2c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O</smiles> is A flavanone glycoside that is (2S)-flavanone substituted by methyl groups at positions 6 and 8, hydroxy groups at positions 5, 2' and 5' and a beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against alpha-glucosidase and aldose reductase. It has the role of metabolite. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is also related to or classified as beta-D-glucoside . It is also related to or classified as trihydroxyflavanone, monosaccharide derivative, flavanone glycoside.
The molecule <smiles>CC(O)(P(O)([O-])=O)P(O)([O-])=O</smiles> is an organophosphonate dianion resulting from the removal of a proton from one of the hydroxy groups of each of the phosphonic acid groups of etidronic acid. The major species at pH 7.3. It is also related to or classified as organophosphonate(2-) .
The molecule <smiles>[H][C@@]1(C[C@H](O)NC(=[NH2+])N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](COP([O-])([O-])=O)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\NC(N)=O</smiles> is o-phosphoviomycin protonated to pH 7.3. Its functional parent is viomycin(3+). It is a conjugate acid of O-phosphoviomycin. It is also related to or classified as cyclic peptide cation, O-phospho peptide cation.
The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(C=C2C[C@@H](O)CC[C@]12C)=NOCC(O)=O</smiles> is the 7-oxime of dehydroepiandrosterone, substituted on the oxime oxygen by a carboxymethyl group. It has the role of immunological adjuvant. Its functional parent is dehydroepiandrosterone. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as ketoxime .
The molecule <smiles>NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C([O-])=O</smiles> is zwitterionic form of N-benzoyl-D-arginine resulting from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Cl)OC</smiles> is a member of the class of quinazolines that is quinazoline substituted by methoxy groups at positions 6 and 7 and a (3-chlorophenyl)nitrilo group at position 4. It acts as an epidermal growth factor receptor antagonist. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It is a member of quinazolines, an aromatic ether and a member of monochlorobenzenes.
The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO</smiles> is aldehydo-D-galactose. It is also related to or classified as D-galactose . It is also related to or classified as aldehydo-galactose .
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@H]3CO</smiles> is (6S,7S,8R)-7-[4-(1-cyclohexenyl)phenyl]-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>O(P(OP(OC[C@H]([C@H]([C@H](C([H])=O)O)O)O)(=O)O)(=O)O)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O</smiles> is A CDP-sugar having aldehydo-D-ribose as the sugar component with the CDP moiety attached at position 5. Its functional parent is aldehydo-D-ribose. It is a conjugate acid of CDP-D-ribose(2-). It is also related to or classified as CDP-sugar .
The molecule <smiles>CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O</smiles> is a tetrahydroxyflavone isolated from the root barks of Morus alba and has been shown to exhibit anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a tetrahydroxyflavone and a member of resorcinols.
The molecule <smiles>CC(C)[C@@H]1CCC2(C)C3C1C2C(C)=CC3=O</smiles> is A sesquiterpenoid isolated from Cyperus rotundus and Cyperus articulatus and has been shown to exhibit antiplasmodial activity. It has the role of metabolite. It has the role of antiplasmodial drug.   It is also related to or classified as enone . It is also related to or classified as sesquiterpenoid, bridged compound.
The molecule <smiles>O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O</smiles> is A 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 3, 4 and 6 and the two diphospho groups at positions 1 and 5. Its functional parent is myo-inositol. It is also related to or classified as 1D-myo-inositol bis(diphosphate) trisphosphate.
The molecule <smiles>C/C(=C\\C=C\\C1=[N+](C2=C(C1(C)C)C=C(C=C2)S(=O)(=O)O)CCS(=O)(=O)O)/C=C/C=C/3\\C(C4=C(N3CCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)O)(C)C</smiles> is a arenesulfonic acid in which two sulfonated indole moieties are linked via a 4-methylhepta-1,3,5-triene-1,7-diyl chain. It is a member of indoles, an arenesulfonic acid and an iminium betaine. It is a conjugate acid of a tetrasulfocyanine(3-).
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is LSM-38216. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O(P(OP(OC[C@H]([C@H](C(CO)=O)O)O)(=O)O)(=O)O)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O</smiles> is A CDP-sugar having D-ribulose as the sugar component with the CDP moiety attached at position 5. Its functional parent is D-ribulose. It is a conjugate acid of CDP-D-ribulose(2-). It is also related to or classified as CDP-sugar . It is also related to or classified as secondary alpha-hydroxy ketone .
The molecule <smiles>C(CC(=O)[O-])C(=O)C(C(=O)[O-])O</smiles> is dicarboxylate anion of 2-hydroxy-3-oxoadipic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-3-oxoadipic acid.
The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)C</smiles> is Octacosanoic acid methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[NH+](C2)CCC4=C3NC5=CC=CC=C45</smiles> is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of ibogamine. It is the major microspecies at pH 7.3. It is a conjugate acid of an ibogamine.
The molecule <smiles>N#C[Fe--](C#N)(C#N)C#N</smiles> is tetracarbonylferrate(2-). It is also related to or classified as iron coordination entity, metal carbonyl.
The molecule <smiles>[H][C@]1(CC[C@](C)(CC\C=C(/C)CCC(=O)C(C)(C)CCCC(C)=O)OO1)[C@@H](C)C(O)=O</smiles> is A sesterterpenoid isolated from Red Sea sponge Diacarnus erythraeanus and has been shown to exhibit anti-HSV-1 activity. It has the role of metabolite. It has the role of anti-HSV-1 agent. It is also related to or classified as organic peroxide, sesterterpenoid, terpene ketone, dioxo monocarboxylic acid, methyl ketone.
The molecule <smiles>O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O</smiles> is A 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 1, 4 and 6 and the two diphospho groups at positions 3 and 5. Its functional parent is myo-inositol. It is also related to or classified as 1D-myo-inositol bis(diphosphate) trisphosphate.
The molecule <smiles>O1C(CC(=O)C=2C1=CC(O)=CC2O)C3=CC(OC)=CC=C3</smiles> is 5,7-dihydroxy-2-(3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>CCCCC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 12(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as HETE anion, icosanoid anion.
The molecule <smiles>C1[C@]2([C@]3([C@@](/C(/C(CC3)=O)=C/C=C(\O)/C(=O)O)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is an oxo seco-steroid that is a meta-cleavage metabolite in the estrogen degradation pathway; an unstable precursor to pyridinestrone acid. It has the role of bacterial metabolite. It is a conjugate acid of (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oate. It is also related to or classified as hydroxy seco-steroid, oxo seco-steroid, steroid acid.
The molecule <smiles>C1=CSC(=C1)C=O</smiles> is an aldehyde that is thiphene substituted by a formyl group at position 2. It has a role as a metabolite. It is a member of thiophenes and an aldehyde.
The molecule <smiles>CC(C)C1(CC=C)C(=O)NC(=O)NC1=O</smiles> is A member of the class of  barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by an isopropyl and a  prop-1-en-3-yl group at position 5. It is also related to or classified as barbiturates .
The molecule <smiles>[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO</smiles> is dehydroascorbic acid having the L-configuration. It has the role of coenzyme. It has the role of mouse metabolite. Its functional parent is L-ascorbic acid. It is a conjugate acid of L-dehydroascorbate. It is also related to or classified as dehydroascorbic acid . It is also related to or classified as vitamin C.
The molecule <smiles>CCOC(=O)CSC1=NC2=C(C(=O)N1C3=CC=C(C=C3)OC)SCC2</smiles> is 2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>COc1cc(c2CC[C@H](Oc2c1O)c1cc(O)c(OC)c(OC)c1)-c1cc(OC)c(O)c2O[C@@H](CCc12)c1cc(O)c(OC)c(OC)c1</smiles> is A biflavonoid obtained by coupling of two units of 8,3'-dihydroxy-7,4',5'-trimethoxyflavan resulting in a bond between C-5 positions of the two chromene rings. Isolated from Muntingia calabura, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as polyphenol, ring assembly, biflavonoid, hydroxyflavan, methoxyflavan.