mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C1C=C4C=C(C(=C(C4=C3O)[O-])C(=O)N)O)O)O</smiles> is a phenolate anion that is the conjugate base of 6-methylpretetramide, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 6-methylpretetramide.
The molecule <smiles>C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1</smiles> is an organic cation that is the conjugate acid of (S)-atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has the role of plant metabolite. It is a conjugate acid of (S)-atropine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@@H]1C2=NC(=C(O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C(C)C)[C@@H](C)O</smiles> is an eighteen-membered homodetic cyclic peptide which is isolated from Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a member of 1,3-oxazoles, a member of 1,3-thiazoles and a macrocycle.
The molecule <smiles>CC(=O)C1=CCCCN1</smiles> is a tetrahydropyridine bearing an acetyl group in the 6 position. It is the tautomer of CHEBI:59533 It is a tautomer of a 6-acetyl-2,3,4,5-tetrahydropyridine.
The molecule <smiles>OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc1ccccc1</smiles> is an optically active monocarboxylic acid also having amide and phosphonate functional groups. It has the role of epitope. Its functional parent is glutaric acid. It is also related to or classified as monocarboxylic acid, dicarboxylic acid monoamide, organic phosphonate.
The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is dianion of dTDP-D-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[C@@H]1(OC=2C(=CC=CC2)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]1O)OC(=O)C)CO</smiles> is 3'-O-acetylsalicin. Its functional parent is salicin. It is also related to or classified as aryl beta-D-glucoside.
The molecule <smiles>OC[C@H]1O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O2)[C@@H](O)[C@@H]1O</smiles> is A sugar dianhydride obtained by the condensation of two units of beta-D-fructofuranose. It has the role of metabolite. Its functional parent is beta-D-fructofuranose. It is also related to or classified as sugar dianhydride.
The molecule <smiles>O=C(O)CCCCC[C@H]1O[C@]2([C@H](O)CC[C@@H]1O2)CCCCCCCCCCCC</smiles> is Paecilonic acid B. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C=C2C[C@H](C1)O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)(C)O)[H])[H])C)[H])C</smiles> is 7beta,25-dihydroxycholesterol. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 7beta-hydroxy steroid . It is also related to or classified as cholestanoid, oxysterol.
The molecule <smiles>[C@]1(C(=O)C(C)=C([O-])C2=C1COC2=O)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as gamma-lactone . It is also related to or classified as organic anionic group.
The molecule <smiles>C=1(C=CC(=CC1)[N+]([O-])=O)COP(CC)(=O)O</smiles> is A C-nitro compound that is ethylphosphonic acid esterified with (4-nitrophenyl)methanol; a phosphonate transition state analogue with affinity for catalytic antibody 7B9. It is also related to or classified as C-nitro compound, phosphonic ester.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is a chondroitin sulfate in which the site of sulfation is carbon 6 of the N-acetylgalactosamine (GalNAc) sugar. It is a conjugate acid of a chondroitin 6'-sulfate anion.
The molecule <smiles>CCCCCCCC(=O)CC(=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 oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxodecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a 3-oxodecanoic acid and a decanoyl-CoA. It is a conjugate acid of a 3-oxodecanoyl-CoA(4-).
The molecule <smiles>[C@@H]1(OC=2C(=CC=CC2)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]1OC(=O)C)O)CO</smiles> is 2'-O-acetylsalicin. Its functional parent is salicin. It is also related to or classified as aryl beta-D-glucoside.
The molecule <smiles>CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O</smiles> is a deoxycortisol that is 17xi-pregn-4-ene-3,20-dione substituted by a beta-hydroxy group at position 11 and an alpha-hydroxy group at position 17. It is a marker of virilizing adrenal hyperplasia caused by 21-hydroxylase deficiency. It has a role as a human blood serum metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy-C21-steroid, a tertiary alpha-hydroxy ketone and a deoxycortisol.
The molecule <smiles>[H]C12CC3(C)C(=O)C4(C)CC1(CCC1([H])C2(C)C=CC(=O)OC1(C)C)C31COC(=O)C1C4=O</smiles> is A meroterpenoid with formula C25H30O6. It has the role of fungal metabolite. It is also related to or classified as gamma-lactone . It is also related to or classified as cyclic ketone, epsilon-lactone, organic heterohexacyclic compound, meroterpenoid.
The molecule <smiles>COCCCCCCCCCCCC(=O)O</smiles> is 12-Methoxydodecanoic acid, also known as lauric acid 12-methyl ester, is an organic compound with the molecular formula C13H26O3. It is a fatty acid methyl ester that is commonly found in various natural sources, such as coconut oil and palm kernel oil. This chemical possesses unique properties and potential benefits, making it a versatile compound with a wide range of industrial and commercial applications. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1[C@H](O)[C@H](O)C(=C[C@H](C(=O)C[C@@H](OC(=O)[C@H]2N(C(=O)C[C@@]3(O[C@@H](C[C@@H](C(=CC=CC=C[C@H](C[C@H]1C)C)C)O)CC[C@H]3C)O)CCCC2)[C@@H](C[C@H]4C[C@H](OC)[C@H](O)CC4)C)C)C</smiles> is 15-Deoxo-7,32-O-didesmethyl-rapamycin. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C=1(C=CC(=CC1)[N+]([O-])=O)COC(OC)=O</smiles> is A carbonate ester that is dimethyl carbonate in which one of the methyl groups has been replaced by a 4-nitrobenzyl group. It is also related to or classified as carbonate ester.
The molecule <smiles>C1=CC=NC(=C1)C(=O)O</smiles> is a pyridinemonocarboxylic acid in which the carboxy group is located at position 2. It is an intermediate in the metabolism of tryptophan. It has a role as a MALDI matrix material and a human metabolite. It is a conjugate acid of a picolinate.
The molecule <smiles>CC(=CCC/C(=C\\C(=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)/CC(=O)[O-])C</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA. It is a conjugate base of a 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA.
The molecule <smiles>C12C3C4C5C1[Fe]23451234C5C1C2C3C45</smiles> is A bis(eta(5)-cyclopentadienyl)metal(II) having Fe(II) as the metal(II) species. The parent of the class of ferrocenes. It has the role of fuel additive. It is also related to or classified as bis(eta(5)-cyclopentadienyl)metal(II), ferrocenes.
The molecule <smiles>CCCCCC\C=C\CC(O)=O</smiles> is A decenoic acid having a trans- double bond at position 3. It is also related to or classified as 3-decenoic acid .
The molecule <smiles>[O][H]</smiles> is hydroxyl. It is also related to or classified as oxygen hydride, oxygen radical, reactive oxygen species.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(CO)O</smiles> is a glycol that is icosane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of an icosane.
The molecule <smiles>S1S[C@]23N([C@@H]4[C@H]5O[C@H]5[C@H](C=C4C2)OC(=O)C)C([C@]16N([C@@H]7[C@H]8O[C@H]8[C@H](C=C7C6)OC(=O)CCC)C3=O)=O</smiles> is Ambewelamide A.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>Cl.Cl.C(CNC(C1=CC=CC=C1)C1=CC=CC=C1)NC(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A hydrochloride obtained by combining N,N'-bis(diphenylmethyl)ethane-1,2-diamine with two molar equivalent of hydrochloric acid. It has the role of geroprotector. It has the role of metabotropic glutamate receptor agonist. It has the role of neuroprotective agent. It is also related to or classified as hydrochloride.
The molecule <smiles>N1C(NC([C-](C1=O)O)=O)=O</smiles> is A barbiturate anion resulting from deprotonation of the carbon bearing the hydroxy group of dialuric acid. Major microspecies at pH 7.3. It is also related to or classified as barbiturate anion.
The molecule <smiles>CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C5=C(C=C4O)O[C@H](C5)C(=C)C)O)C</smiles> is an extended flavonoid that is 1,2,6a,11b-tetrahydro-6H-[1]benzofuro[3,2-b]furo[2,3-h]chromene substituted by hydroxy groups at positions 5, 6a and 9, a prenyl group at position 11b, a prop-1-en-2-yl group at position 2 and an oxo group at position 6. It has been isolated from the twigs of Morus nigra. It has a role as a metabolite and a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.
The molecule <smiles>CCCC1CCCCN1</smiles> is A member of the class of piperidines that is piperidine substituted by a propyl group at position 2. It has the role of teratogenic agent. It is also related to or classified as piperidine alkaloid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)NCCO</smiles> is a fatty amide obtained by the formal condensation of (11Z)-eicosaenoic acid with ethanolamine. It has a role as a metabolite. It is a fatty amide, a N-acylethanolamine and a N-(monounsaturated fatty acyl)ethanolamine. It derives from an (11Z)-icos-11-enoic acid.
The molecule <smiles>C(CCCO)CC1C(C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O1</smiles> is an icosanoid anion that is the conjugate base of 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is 14,15-EET(1-). It is also related to or classified as omega-hydroxy-long-chain fatty acid anion . It is also related to or classified as icosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>[Y]</smiles> is yttrium atom. It is also related to or classified as rare earth metal atom, scandium group element atom, d-block element atom.
The molecule <smiles>CC(N)=S</smiles> is A thiocarboxamide consiting of acetamide having the oxygen replaced by sulfur. It has the role of hepatotoxic agent. Its functional parent is acetamide. It is also related to or classified as thiocarboxamide.
The molecule <smiles>O=C(O)C(O)CCCCCCCCCCCCCCO[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@@H]([C@H]2OC(=O)C)OC(=O)C)CO)[C@@H]([C@H]1O)O)COC(=O)C</smiles> is 16-O-(2'',3'',4'',6'-tetra-O-acetyl-beta-cellobiosyl)-2-hydroxydecanoic acid. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC(O)CN1C(C)=NC=C1[N+]([O-])=O</smiles> is A C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 2-hydroxypropyl and methyl groups, respectively. It is a drug used for the treatment of trichomoniasis caused by Trichomonas vaginalis. It has the role of antibacterial agent. It has the role of antiprotozoal drug. It has the role of epitope.  It is also related to or classified as secondary alcohol . It is also related to or classified as imidazoles, C-nitro compound.
The molecule <smiles>C([C@H](COP(=O)(O)O)O)O</smiles> is an sn-glycerol 3-phosphate having unsubstituted hydroxy groups. It has a role as a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glycerol 1-phosphate and a member of sn-glycerol 3-phosphates. It derives from a glycerol. It is a conjugate acid of a sn-glycerol 3-phosphate(2-). It is an enantiomer of a sn-glycerol 1-phosphate.
The molecule <smiles>C(CCN)CC(=O)N</smiles> is a fatty amide consisting of pentanamide having an amino substituent at the 5-position. It is a conjugate base of a 5-ammoniopentanamide.
The molecule <smiles>C1=CC=C(C2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)[O-])[H])C(=O)[O-]</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C(CCC(O)O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a leukotriene that is leukotriene B4 in which two of the methyl hydrogens at position 20 have been replaced by hydroxy groups. It is an aldehyde hydrate, a leukotriene, a long-chain fatty acid, a secondary alcohol and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 20,20-dihydroxyleukotriene B4(1-).
The molecule <smiles>C(CCCO)C/C=C\CC1C(C/C=C\C/C=C\CCCC([O-])=O)O1</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 20-hydroxy-11,12-epoxy-(5Z,8Z,14Z)-eicosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is 11,12-EET(1-). It is also related to or classified as omega-hydroxy-long-chain fatty acid anion . It is also related to or classified as icosanoid anion, polyunsaturated fatty acid anion.
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)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)CO)N)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the sialo N-acetyl group has been deacetylated. It derives from a ganglioside GM2 (18:0).
The molecule <smiles>O1[C@H](C(=C)C)[C@H](O)C=C2[C@@H]1CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(CC=5NC6=C(C45)C=CC=C6)C)C</smiles> is Penijanthine A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C(C=C(C=CC([O-])=O)O)Cl</smiles> is major micropecies at pH 7.3. It is also related to or classified as 6-oxo monocarboxylic acid anion, acyl chloride.
The molecule <smiles>CC1=NCCC2=C1NC3=C2C=CC(=C3)OC</smiles> is a harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7 and has been reduced across the 3,4 bond. It has a role as a oneirogen. It derives from a hydride of a harman.
The molecule <smiles>COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> is A trihydroxyflavanone having the three hydroxy gropus located at the 3'-, 5- and 7-positions and an additional methoxy substituent at the 4'-position. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of plant metabolite. It is a conjugate acid of hesperetin(1-). It is also related to or classified as 4'-methoxyflavanones . It is also related to or classified as monomethoxyflavanone, trihydroxyflavanone, 3'-hydroxyflavanones.
The molecule <smiles>C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2)Cl)O)Cl)Cl</smiles> is a member of the class of hydroxybiphenyls that is biphenyl-4-ol substituted by chloro groups at positions 2', 3, 5 and 5' respectively. It is a dichlorobenzene and a member of hydroxybiphenyls.
The molecule <smiles>O(C[C@H](C(CO)=O)O)P(O)(=O)O</smiles> is A ketotetrose phosphate that is D-erythrulose carrying a phosphono substituent at position O-4. It has the role of bacterial metabolite. Its functional parent is D-erythrulose. It is a conjugate acid of D-erythrulose 4-phosphate(2-). It is also related to or classified as ketotetrose phosphate.
The molecule <smiles>C(CCCO)C/C=C\C/C=C\CC1C(C/C=C\CCCC([O-])=O)O1</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is 8,9-EET(1-). It is also related to or classified as omega-hydroxy-long-chain fatty acid anion . It is also related to or classified as epoxy fatty acid anion, icosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\CC1C(CCCC([O-])=O)O1</smiles> is an EET(1-) that is the conjugate base of 5,6-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as EET(1-).
The molecule <smiles>O=C1OCC2C=C(C34OC5CC(C3C(C5)C=CC4C(OC)C(C(OC2C(O)COC=CC6=C(CC1)C(=O)OC6=O)=O)OC)O)C</smiles> is Lustromycin. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C(C[NH2+]C(C1=CC=CC=C1)C1=CC=CC=C1)[NH2+]C(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A secondary ammonium ion resulting from the protonation of the two amino groups of N,N'-bis(diphenylmethyl)ethane-1,2-diamine. It is a conjugate acid of N,N'-bis(diphenylmethyl)ethane-1,2-diamine. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>NC1=C2C(=NC=N1)N(C=C2C1=CC=C(OC2=CC=CC=C2)C=C1)C1CCCC1</smiles> is A member of the class of pyrrolopyrimidines that is 7H-pyrrolo[2,3-d]pyrimidine substituted by amino, 4-phenoxyphenyl, and cyclopentyl groups at positions 4, 5 and 7, respectively. It is a potent inhibitor of Lck that inhibits Lck (64-509) and LckCD isoforms (IC50 of less than 1 and 2 nM, respectively). It has the role of geroprotector. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as cyclopentanes, aromatic amine, aromatic ether, pyrrolopyrimidine, primary amino compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3CCC(=O)C4</smiles> is a 3-oxo steroid that is estr-5(10)-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 17. It is a 3-oxo steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.
The molecule <smiles>C1CNC[C@@H]1N2CC/C(=C\\C3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\\O)/C5=NSC(=N5)N)SC3)C(=O)O)/C2=O</smiles> is a fifth-generation cephalosporin antibiotic having (E)-[(3'R)-2-oxo[1,3'-bipyrrolidin]-3-ylidene]methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of hospital-acquired pneumonia (HAP, excluding ventilator-associated pneumonia, VAP) and community-acquired pneumonia (CAP). It has a role as an antimicrobial agent. It is a cephalosporin and a member of thiadiazoles.
The molecule <smiles>O=C([O-])[C@@H]([NH3+])[C@@H](CCNC(=[NH2+])N)C</smiles> is major species at pH 7.3. It is also related to or classified as 3-methylarginine .
The molecule <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)C=C3)C)[H])[H])(CC[C@@]2([C@@H](CCCC(C)(C)O)C)[H])[H])C</smiles> is 25-hydroxycholest-4,6-dien-3-one. It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as cholestanoid.
The molecule <smiles>[Ru+4]</smiles> is ruthenium(4+).  It is also related to or classified as monoatomic tetracation . It is also related to or classified as ruthenium cation.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)CCC(=O)O</smiles> is a monocarboxylic acid consisting of propionic acid having a 3,4,5-trimethoxyphenyl substituent at the 3-position. It derives from a propionic acid. It is a conjugate acid of a 3,4,5-trimethoxydihydrocinnamate.
The molecule <smiles>C(CCCO)C/C=C\C/C=C\C/C=C\CC1C(CCCC([O-])=O)O1</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-eicosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is 5,6-EET(1-). It is also related to or classified as omega-hydroxy-long-chain fatty acid anion . It is also related to or classified as epoxy fatty acid anion, icosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>NC1=NC2=C(N=C(C=N2)[C@@H](O)[C@@H](O)CO)C(=O)N1</smiles> is A neopterin that has 1R,2S-configuration. It is also related to or classified as neopterin .
The molecule <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@H](O)[C@H]3[C@@H]1CO[C@](C3)(O)C)O</smiles> is 5-hydroxydihydrofusarubin C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>Cl[C@@H]([C@H](O)C/C=C\C#C)C/C=C\C/C=C\CC</smiles> is (3E,9Z,12Z)-7-Chloro-3,9,12-pentadecatrien-1-yn-6-ol. It is also related to or classified as alcohol . It is also related to or classified as organochlorine compound .
The molecule <smiles>C=12[C@H]([N@+](CCC1C=C(OC)C(=C2)OC)(CCC(OCCCCCOC(CC[N@@+]3([C@@H](C4=C(C=C(OC)C(=C4)OC)CC3)CC5=CC(=C(OC)C=C5)OC)C)=O)=O)C)CC6=CC(=C(OC)C=C6)OC</smiles> is A diester that is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium, a quaternary ammonium ion  consisting of pentane-1,5-diol with both hydroxy functions bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups.  The active species in the skeletal muscle relaxant cisatracurium besylate. It has the role of nicotinic antagonist. It has the role of muscle relaxant. It is also related to or classified as quaternary ammonium ion . It is also related to or classified as diester .
The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C(=O)O)O)O)C</smiles> is benzoic acid substituted with hydroxy groups at C-3 and -4 and with a polyprenyl chain of unspecified length at C-5. It is a conjugate acid of a 3,4-dihydroxy-5-polyprenylbenzoate.
The molecule <smiles>CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I</smiles> is a dicarboxylic acid diamide that consists of N-methylisophthalamide bearing three iodo substituents at positions 2, 4 and 6, a methoxyacetyl substituent at position 5 and two 2,3-dihydroxypropyl groups attached to the amide nitrogens. A water soluble x-ray contrast agent for intravascular administration. It has a role as a radioopaque medium, a nephrotoxic agent, a xenobiotic and an environmental contaminant. It is an organoiodine compound and a dicarboxylic acid diamide. It derives from an isophthalamide and a glycerol.
The molecule <smiles>[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@@]12CCN(C)[C@]1([H])N(C)c1ccccc21</smiles> is (-)-calycanthidine. Its functional parent is (-)-chimonanthine. It is also related to or classified as calycanthidine .
The molecule <smiles>O([C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is A triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specified as (11Z)-icosenoyl. It has the role of human blood serum metabolite. It is also related to or classified as triacyl-sn-glycerol . It is also related to or classified as triacylglycerol 56:3 .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is zwitterionic form of psychosine sulfate arising from transfer of a proton from the sulfo to the amino group; major species at pH 7.3. It is also related to or classified as zwitterion .