mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is 4-(dimethylamino)-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@@H]1[C@@H]([C@](NC1=O)([C@H](C(C)C)O)C(=O)SC[C@@H](C(=O)O)NC(=O)C)O</smiles> is l-Cysteine substituted at nitrogen by an acetyl group and at sulfur by a substituted-lactam carbonyl group. It is a lactam and a S-substituted L-cysteine.
The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC=CC6C5C[C@@H]4CC3)C)(CC[C@@H]2O[C@@H]1C(O)(CO)C)C</smiles> is (2R,4bS,6aS,12bS,12cR,14aS)-2'-hydroxypaxilline. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C=1C=CC=C(C1NC(C)=O)OS(O)(=O)=O</smiles> is an aromatic amide that is 2-aminophenol in which one of the amino hydrogens has been replaced by an acetyl group and the phenolic hydrogen replaced by a sulfo group. Its functional parent is 2-aminophenol. It is a conjugate acid of 2-acetamidophenol sulfate(1-). It is also related to or classified as acetamides, aryl sulfate, aromatic amide.
The molecule <smiles>CC(C)(C(CC1=C(C=CC(=C1)N)C(=O)OC)O)O</smiles> is a benzoate ester that is methyl 4-aminobenzoate substituted by a 2,3-dihydroxy-3-methylbutyl group at position 2. It is isolated from the wood-decayed fungus Xylaria sp.BCC9653 and exhibits potent cytotoxicity against African green monkey kidney fibroblast (Vero) cells. It has a role as a metabolite. It is an aromatic amine, a primary amino compound, a benzoate ester, a tertiary alcohol, a secondary alcohol and a diol.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])([C@H](O)C[C@@]4([H])\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O)[C@@]1(C)CC[C@@H](O)[C@H]2C</smiles> is A steroid antibiotic that is isolated from the fermentation broth of Fusidium coccineum. It has the role of protein synthesis inhibitor. It has the role of Escherichia coli metabolite. It has the role of EC 2.7.1.33 (pantothenate kinase) inhibitor. It is a conjugate acid of fusidate.   It is also related to or classified as sterol ester . It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 11alpha-hydroxy steroid, steroid antibiotic, steroid acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC</smiles> is A diterpenoid that is aconitane bearing an N-ethyl as well as several hydroxy and methoxy substituents. It is also related to or classified as diterpenoid .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](N)C1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)CO</smiles> is an amino disaccharide consisting of 2-amino-2-deoxy-alpha-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-D-glucosamine. Its functional parent is 2-amino-2-deoxy-D-glucopyranose. It is also related to or classified as amino disaccharide, primary amino compound.
The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C(C=CC2OC)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(OC)C4)CO</smiles> is Casticin 3'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe by loss of two protons, one from each of its sulfo and carboxy groups. It is also related to or classified as organosulfate oxoanion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>O=C1C(C=2C(=O)C=C(O)C=3C2C=C4OC(C)=C(C(=C4C3O)O)C)=C5C(=C(O)C6=C(O)C(C)=C(OC6=C5)C)C(=C1)O</smiles> is Ustilaginoidin K. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1COCC[NH2+]1</smiles> is A secondary ammonium ion that is the conjugate acid of morpholine resulting from the protonation of the NH group. Major microspecies at pH 7.3. It is a conjugate acid of morpholine. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>O=C(O)C(NC(CC1=CNC2=CC=CC=C12)=O)C(C)C</smiles> is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of valine. It has the role of plant metabolite. Its functional parent is indole-3-acetic acid. It is also related to or classified as valine derivative, indoleacetic acid amide conjugate.
The molecule <smiles>C[NH2+]C[C@@H](C1=CC(=CC=C1)O)O</smiles> is an organic cation obtained by protonation of the secondary amino function of phenylephrine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a phenylephrine.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)OS(=O)(=O)O)O)O)C</smiles> is A beta-D-galactoside that is the methyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a conjugate acid of beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe(2-). It is also related to or classified as beta-D-galactoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>O=C1C=2C(C(=O)C3=C1C=C(CCC)C=C3)=CC4=C(OC)C=CC=C4C2</smiles> is 1-methoxy-9-propyltetracene-6,11-dione. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6N(C5=C31)CCC#N)CNC4=O</smiles> is an organic heterohexacyclic compound and an indolocarbazole. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor.
The molecule <smiles>[Na+].[H][C@]12C[C@@H](O)[C@]([H])(\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C1=C(O2)C(CCCC([O-])=O)=CC=C1</smiles> is the organic sodium salt of beraprost. It is used in the treatment of chronic arterial occlusive disease and primary pulmonary hypertension in Japan. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of platelet aggregation inhibitor. It has the role of prostaglandin receptor agonist. It has the role of anti-inflammatory agent. It is also related to or classified as organic sodium salt.
The molecule <smiles>OC1=CC=CC(CC(=O)C([O-])=O)=C1</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-hydroxyphenylpyruvic acid resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. Its functional parent is pyruvate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9S,10S)-16-[[4-(dimethylamino)-1-oxobutyl]amino]-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]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)CCC#C/C=C\C=C\CCCCCCCCCC#CCCC</smiles> is 6Z,8E-tricosdien-4,19-diynoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>[Ru-4]1(C#[O+])(Cl)(C#[O+])(C#[O+])OC(=O)C[NH2+]1</smiles> is A ruthenium coordination entity that acts as a water-soluble carbon monoxide-releasing molecule. It has the role of mitochondrial respiratory-chain inhibitor. It has the role of antibacterial agent. It has the role of anticoagulant. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of nephroprotective agent. It has the role of EC 1.11.2.2 (myeloperoxidase) inhibitor. It is also related to or classified as ruthenium coordination entity, metal carbonyl.
The molecule <smiles>OCc1ccc(C(O)=O)c(O)c1</smiles> is A monohydroxybenzoic acid consisting of salicylic acid having a hydroxymethyl group at the 4-position. Its functional parent is salicylic acid. It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>[H]S[H]</smiles> is A sulfur hydride consisting of a single sulfur atom bonded to two hydrogen atoms. A highly poisonous, flammable gas with a characteristic odour of rotten eggs, it is often produced by bacterial decomposition of organic matter in the absence of oxygen. It has the role of metabolite. It has the role of toxin. It has the role of vasodilator agent. It has the role of genotoxin. It has the role of signalling molecule. It has the role of Escherichia coli metabolite. It is a conjugate acid of hydrosulfide.  It is also related to or classified as hydracid . It is also related to or classified as gas molecular entity, sulfur hydride, mononuclear parent hydride.
The molecule <smiles>OP(=O)(O)[Se]</smiles> is a phosphoric acid derivative in which one of the OH groups of phosphoric acid is replaced by SeH.
The molecule <smiles>B1OBOBO1</smiles> is boroxin. It is also related to or classified as boron molecular entity, inorganic heterocyclic compound, inorganic aromatic compound.
The molecule <smiles>O=C(OCC)/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC</smiles> is Docosahexaenoic acid ethyl ester. It is also related to or classified as fatty acid ester .
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C=3C=CC(=CC3)CCNC(CCCS)=O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH. It is also related to or classified as organic sodium salt.
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)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=O)c1ccc(CO)cc1O</smiles> is A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen meta- to the phenolic hydroxy group is substituted by a hydroxymethyl group. Its functional parent is salicylaldehyde.  It is also related to or classified as phenols . It is also related to or classified as aromatic primary alcohol . It is also related to or classified as benzaldehydes.
The molecule <smiles>O(C1CCCCC1)C(=O)CCCCCCC</smiles> is Heptyl cyclohexane carboxylic acid. It is also related to or classified as fatty acid ester .
The molecule <smiles>C=1C=NC=C(C1)OS([O-])(=O)=O</smiles> is an organosulfate oxoanion that is the conjugate base of 3-hydroxypyridine sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion .
The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC(=C(C=C5N3)OC)O)C(=O)OC</smiles> is an indole alkaloid that is tabersonine substituted by hydroxy group at position 10 and a methoxy group at position 11. Isolated from Tabernaemontana corymbosa and Hazunta modesta, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an indole alkaloid, an alkaloid ester, a member of phenols, an aromatic ether, a methyl ester and an organic heteropentacyclic compound. It derives from a tabersonine.
The molecule <smiles>[C@H]1(C(C=C2[C@](C1)([C@@]3([C@@](CC2)([C@]4([C@](CC3)([C@H](CC4)O)C)[H])[H])[H])C)=O)O</smiles> is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 2beta-position. It has the role of human metabolite. It has the role of rat metabolite. It is also related to or classified as 2-hydroxytestosterone . It is also related to or classified as secondary alpha-hydroxy ketone .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N1[C@@H](CC=2C=3C(NC2)=CC=CC3)C[NH+]([C@H](C1)C(C)C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as tertiary ammonium ion . It is also related to or classified as piperazines.
The molecule <smiles>O=C1N2[C@H](C(=O)O[C@@H](C(CC3C[C@@H](OC)[C@H](O)CC3)C)CC(=O)[C@@H](C=C([C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@@H](C=CC=CC=C([C@H](C[C@@H]4O[C@](C1=O)(O)[C@@H](CC4)C)OC)C)C)C)CC)CCCC2</smiles> is Homorapamycin C. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>O=C1C=2C(OC(C1)(O)C)=C(C3=CC(OC)=CC(=C3C2O)OC)C4=C(O)C=CC(=C4)C=5C(=O)NCC5CC6=CC(OC)=C(O)C=C6</smiles> is Carbonarin I. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>Oc1cccnc1</smiles> is A monohydroxypyridine that is pyridine in which the hydrogen at position 3 has been replaced by a hydroxy group. It has been detected as a thermal degradation product from the smoke of the burning leaves of Salvia divinorum, a Mexican psychoactive plant. It is also related to or classified as monohydroxypyridine.
The molecule <smiles>C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an aryl beta-D-glucoside that is salicyl alcohol in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as a prodrug, an antipyretic, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a metabolite. It is an aryl beta-D-glucoside, an aromatic primary alcohol and a member of benzyl alcohols. It derives from a salicyl alcohol.
The molecule <smiles>[H][C@]12[C@H](O)CC=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H]</smiles> is an indolizidine alkaloid that is  galanthan substituted by analpha-hydroxy group at position 1 and a methylenedioxy group across position 9 and 10. An alkaloid commonly found in the members of the family amaryllidaceae. It has the role of plant metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as organic heteropentacyclic compound, indolizidine alkaloid.
The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@@H](NC(=O)C)[C@H]1O)CO</smiles> is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is 4,5-dehydro-D-glucuronic acid. Its functional parent is N-acetyl-alpha-D-glucosamine.    It is also related to or classified as enol . It is also related to or classified as acetamides, amino disaccharide, glucosamine oligosaccharide, glycosylglucose derivative, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>Cc1c(F)c(F)c(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F</smiles> is A cyclopropanecarboxylate ester resulting from the formal condensation of the carboxy group of 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylic acid with the hydroxy group of 2,3,5,6-tetrafluoro-4-methylbenzyl alcohol. It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as cyclopropanecarboxylate ester.
The molecule <smiles>C1C2=CC(C[C@H]([C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C1)[H])(CC[C@@H]4O)[H])C)[H])C)O)=O</smiles> is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 1beta-position. A metabolite of testosterone. Its functional parent is testosterone. It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as androstanoid, 1-hydroxy steroid.
The molecule <smiles>COC1=C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a glycosyloxyflavone that is 3-O-methylquercetin attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from Ophioglossum pedunculosum. It has a role as a plant metabolite. It is a monomethoxyflavone, a dihydroxyflavone, a glycosyloxyflavone and a beta-D-glucoside. It derives from a 3',4',5,7-tetrahydroxy-3-methoxyflavone.
The molecule <smiles>O=C(O)C1=C(O)C=CC=C1C(=O)O</smiles> is 3-Hydroxyphthalic acid. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>C=1C=NC=C(C1)OS(O)(=O)=O</smiles> is A member of the class of pyridines that is 3-hydroxypyridine in which the hydroxy hydrogen has been replaced by a sulfo group. Its functional parent is 3-pyridinol. It is a conjugate acid of 3-hydroxypyridine sulfate(1-). It is also related to or classified as pyridines, aryl sulfate.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH2+]C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 1,2-dioleoyl-sn-glycero-3-phospho-N-methylethanolamine.
The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O</smiles> is A natural product found in Actinomadura roseola. It has the role of antineoplastic agent. It has the role of bacterial metabolite.   It is also related to or classified as anthracycline . It is also related to or classified as aminoglycoside antibiotic, p-quinones, tetracenequinones.
The molecule <smiles>OC1C(C2(C(C3C(C(=O)C2)(C4C(=CC3)C(C(=O)C(OC5OC(C(O)C(O)C5O)CO)=C4)(C)C)C)(C1)C)C)C(O)(C)C(=O)/C=C/C(OC(=O)C)(C)C</smiles> is Elaterinide.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C=3C=CC(=CC3)CCNC(CCCS)=O</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH by loss of two protons, one from each of its sulfo and carboxy groups. It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 3-dehydroquinic acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is (-)-quinate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>O=C1C=C(OC)[C@@](O)(C)C([C@@]1(OC(=O)C(CC)C)C)=O</smiles> is Phomaligol A1.  It is also related to or classified as quinone . It is also related to or classified as benzoquinones.
The molecule <smiles>C/C=C/C=C(/[C@@H](C(C([O-])=O)(C)C)O)\C</smiles> is major microspecies at pH 7.3. It is also related to or classified as terpenoid . It is also related to or classified as carboxylic acid anion .
The molecule <smiles>C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)O</smiles> is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens is replaced by a [(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(isopropyloxycarbonyloxymethyl) ester (disoproxil ester) prodrug is used as the fumaric acid salt in combination therapy for the treatment of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug and a drug metabolite. It is a member of phosphonic acids and a nucleoside analogue. It is a conjugate acid of a tenofovir(1-).
The molecule <smiles>O[C@@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(O)cc1</smiles> is A member of the class of dihydroflavonols that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4'. It has the role of metabolite. It has the role of antimutagen. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as dihydroflavonols . It is also related to or classified as trihydroxyflavanone.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC=C(C4=C(OC)C=5CCC(OC5C=C4O)(C)C)C(=O)C3C=C2)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{[3-(7-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>[H][C@@]12C[C@H](C)[C@](OC(=O)CCCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A steroid ester that is betamethasone in which the hydroxy group at the 17alpha position has been converted to the corresponding pentanoate ester. It has the role of anti-inflammatory drug. Its functional parent is betamethasone. It is also related to or classified as primary alpha-hydroxy ketone .  It is also related to or classified as 11beta-hydroxy steroid .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as 21-hydroxy steroid, 20-oxo steroid, steroid ester, fluorinated steroid.
The molecule <smiles>O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)[C@@H](O)C1</smiles> is Kaempferol 3-(2''-galloyl-alpha-L-arabinopyranoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)OS(=O)(=O)O)O)O)C=3C=CC(=CC3)CCNC(CCCS)=O</smiles> is A beta-D-galactoside that is the 4-[2-(4-sulfanylbutanamido)ethyl]phenyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a conjugate acid of beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH(2-). It is also related to or classified as beta-D-galactoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>O=C1N2C(O[C@H](C=CC)[C@@H]3[C@H]2[C@H](CCC3)C)(O)C(=O)NC1=CC4=CC=CC=C4</smiles> is Penicillivinacine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H]C(=O)c1cc(O)ccc1O</smiles> is A dihydroxybenzaldehyde carrying hydroxy groups at positions 2 and 5. It has the role of mouse metabolite. It has the role of Penicillium metabolite. It has the role of human metabolite. It is also related to or classified as dihydroxybenzaldehyde .