mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@]12([C@](CCC(=C1C)C(=O)O)(C3=C(CC2)C(=C(C=C3O)C(C)C)OC)C)[H]</smiles> is an abietane diterpenoid with formula C21H28O4, originally isolated from Tripterygium wilfordii. It has the role of plant metabolite.  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, abietane diterpenoid, carbotricyclic compound, alpha,beta-unsaturated monocarboxylic acid, tricyclic diterpenoid.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)[C@@H](CCC(C)C)O</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 7alpha and 22R. It is an oxysterol, a 7alpha-hydroxy steroid, a 22-hydroxy steroid, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid.
The molecule <smiles>C1=CC(=C(C=C1CCNC(=O)CCN)O)O</smiles> is 3-amino-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide. Its functional parent is dopamine. It is also related to or classified as secondary carboxamide . It is also related to or classified as catechols . It is also related to or classified as primary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as tetradecanoyl (myristoyl) and hexadecanoyl (palmitoyl) respectively. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a tetradecanoate ester. It is a conjugate acid of a 2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
The molecule <smiles>C=CC(C)(C)[C@@]12C[C@@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@]1([H])NC5=CC=CC=C52)=O)[O-]</smiles> is major microspecies at pH 7.3.  It is also related to or classified as zwitterion . It is also related to or classified as benzodiazepine.
The molecule <smiles>C[C@@H]1C(=C[C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)N</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose; major species at pH 7.3. It is a conjugate base of a GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose.
The molecule <smiles>C=CC(C)(C)[C@]12C[C@@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])NC5=CC=CC=C52)=O)[O-]</smiles> is major microspecies at pH 7.3.  It is also related to or classified as zwitterion . It is also related to or classified as benzodiazepine.
The molecule <smiles>C12=C(C(C=CN1)=O)C=CC=C2</smiles> is A quinolone that is 1,4-dihydroquinoline substituted by an oxo group at position 4. It is also related to or classified as quinolone.
The molecule <smiles>C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a glycosylxylose consisting of alpha-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-xylopyranose and an alpha-D-glucose.
The molecule <smiles>OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C([O-])=O</smiles> is the conjugate base of 3-dehydro-L-gulonic acid; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>O1CC=2[C@]3([C@](CCC2C1=O)(C=4C(CC3)=C(OC)C(=CC4O)C(C)C)C)[H]</smiles> is A tetracyclic diterpenoid with formula C21H26O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has the role of plant metabolite.  It is also related to or classified as phenols .  It is also related to or classified as gamma-lactone . It is also related to or classified as tetracyclic triterpenoid, aromatic ether, organic heterotetracyclic compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H](CC(=O)O)C(=O)O)CO)O)O</smiles> is an N-acetyl-alpha-D-glucosaminide having (S)-malyl as the anomeric substituent. It derives from a (S)-malic acid. It is a conjugate acid of a (S)-malyl N-acetyl-alpha-D-glucosaminide(2-).
The molecule <smiles>CCCCN1C(=O)C(=O)N(C1=S)CCCC</smiles> is 1,3-dibutyl-2-sulfanylideneimidazolidine-4,5-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C=1(C=2NC=C3C[C@@H](CO)NC([C@H](C(C)C)N(C)C(C32)=CC1)=O)[C@](CCC(C(C)=C)O)(C=C)C</smiles> is lyngbyatoxin B. Its functional parent is lyngbyatoxin A. It is also related to or classified as indoles.
The molecule <smiles>C[C@H](CCC(C(C)C=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 24-hydroxy steroid, a 26-oxo steroid and a steroid aldehyde. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>O([C@H]1[C@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CC[C@H]([C@@H]4C)C)C)[H])=C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H])CC</smiles> is A pentacyclic triterpenoid with formula C32H54O2, originally isolated from the root bark of Tripterygium hypoglaucum. It has the role of plant metabolite. It is also related to or classified as ether .  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>CCCC(=O)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)C(=O)CO</smiles> is cortisol esterified with butyric acid at the 17-hydroxy group. It has a role as a dermatologic drug and a drug allergen. It is a cortisol ester, a butyrate ester and a primary alpha-hydroxy ketone.
The molecule <smiles>CC1=CC(=C(C(=C1CC2=[NH+]CCN2)C)O)C(C)(C)C</smiles> is a carboxamidinium ion resulting from the protonation of the carboxamidine group of oxymetazoline. It is the major species at pH 7.3. It is a conjugate acid of an oxymetazoline.
The molecule <smiles>CCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of tetradecanoic acid (myristic acid) with the amino group of (2S)-hydroxyglycine. It derives from a tetradecanoic acid. It is a conjugate acid of a N-tetradecanoyl-(2S)-hydroxyglycinate.
The molecule <smiles>CCOC(=O)NC1=CC=C(C=C1)SCC2COC(O2)(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl</smiles> is a carbamate ester that is the ethyl ester of [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamic acid. It is a member of triazoles, a dichlorobenzene, a dioxolane, a cyclic ketal, an aryl sulfide and a carbamate ester.
The molecule <smiles>C1CN2CN3CN1CN(C2)S3(=O)=O</smiles> is a polycyclic cage that is the S,S-dioxide of 9-thia-1,3,6,8-tetraazatricyclo[4.3.1.1(3,8)]undecane. It is a polycyclic cage and a member of sulfamides.
The molecule <smiles>CCCCCC[C@H](C/C=C\\CCCCCCCC(=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)O</smiles> is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA.
The molecule <smiles>CC=1C=CC(=CC1S(NC2=CC=CC=C2C(=O)O)(=O)=O)C(C)(C)C</smiles> is 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoic acid. It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C</smiles> is a member of pyridines and a tertiary amine. It has a role as a histamine antagonist, a cholinergic antagonist, a sedative, an antiemetic, a H1-receptor antagonist, an anti-allergic agent and an antitussive.
The molecule <smiles>O=C1C=2[C@@]3([C@@](CCC2C(=O)C(=C1)C(C)C)(C(=C(CC3)C(O)=O)C)[H])C</smiles> is A tricyclic diterpenoid with formula C20H24O4, originally isolated from Tripterygium wilfordii. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It has the role of plant metabolite. It is also related to or classified as p-quinones, cyclic terpene ketone, abietane diterpenoid, carbotricyclic compound, alpha,beta-unsaturated monocarboxylic acid, tricyclic diterpenoid.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3C(C4C3N(C(=O)N=C4N)[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O)C(=NC2=O)N)COP(=O)(O)O)O</smiles> is a cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of 2'-deoxycytidine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite.
The molecule <smiles>C1[C@H](OC=C(C1=O)O)CO</smiles> is a 4-pyranone with a 2,3-double bond carrying a hydroxy group at position 3 and a hydroxymethyl group at position 6. It is a deoxyketohexose and an anhydrohexose. It is a conjugate acid of an ascopyrone P(1-).
The molecule <smiles>NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is an amino cyclitol glycoside that is the 1-O-(2-amino-2-deoxy-alpha-D-glucopyranoside) and the 3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranoside of 4,6-diamino-2,3-dihydroxycyclohexane (the 1R,2R,3S,4R,6S diastereoisomer). It is obtained from various Streptomyces species. A broad-spectrum antibiotic, it is used (generally as the sulfate salt) for the treatment of acute and chronic intestinal protozoal infections, but is not effective for extraintestinal protozoal infections. It is also used as a therapeutic against visceral leishmaniasis. It has the role of antiparasitic agent. It has the role of anthelminthic drug. It has the role of antiprotozoal drug. It has the role of antibacterial drug. Its functional parent is streptamine. It is also related to or classified as amino cyclitol glycoside, aminoglycoside antibiotic.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H](CO)C)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyisobutyric acid. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is isobutyryl-CoA. Its functional parent is (S)-3-hydroxyisobutyric acid. It is a conjugate acid of (S)-3-hydroxyisobutyryl-CoA(4-). It is also related to or classified as 3-hydroxy fatty acyl-CoA . It is also related to or classified as hydroxy fatty acyl-CoA.
The molecule <smiles>C1CCC(CC1)(C2=CC=CC=C2)NCCCCC(=O)O</smiles> is a fatty acid derivative consisting of valeric acid substituted at C-5 with an N-(1-phenylcyclohexyl)amino group. It has a role as a metabolite. It is a fatty acid derivative and a secondary amino compound. It derives from a valeric acid.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of prostaglandins J that consists of prosta-5,9,13-trien-1-oic acid substituted by an oxo group at position 11 and a hydroxy group at position 15 (the 5Z,13E,15S stereoisomer). It has a role as a human metabolite. It derives from a prostaglandin D2. It is a conjugate acid of a prostaglandin J2(1-).
The molecule <smiles>C1[C@H](NC(=O)S1)C(=O)O</smiles> is (4R)-2-oxo-4-thiazolidinecarboxylic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=NC(=C(N1)CC(=O)[O-])O</smiles> is a monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of 5-hydroxyimidazole-4-acetic acid. It is a conjugate base of a 5-hydroxyimidazole-4-acetic acid.
The molecule <smiles>C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C</smiles> is an androstanoid with a 5beta-configuration formed by reduction across the C4-C5 double bond of epitestosterone. It has a role as a human xenobiotic metabolite. It is a 17alpha-hydroxy steroid, an androstanoid and a 3-oxo-5beta-steroid.
The molecule <smiles>C1=CC2=C(C=CC(=C2)Br)C=C1O</smiles> is a member of the class of naphthols that is 2-naphthol carrying an additional bromo substituent at position 6. It is a member of naphthols and an organobromine compound. It derives from a 2-naphthol.
The molecule <smiles>COC(=O)C1=NC(=C(C(=C1Cl)N)Cl)Cl</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of picloram with methanol. It has a role as a herbicide. It is an aminopyridine, a chloropyridine and a methyl ester. It derives from a picloram.
The molecule <smiles>C=CC(C)(C)[C@@]12C[C@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@]1([H])NC5=CC=CC=C52)=O)[O-]</smiles> is major microspecies at pH 7.3.  It is also related to or classified as zwitterion . It is also related to or classified as benzodiazepine.
The molecule <smiles>[C@]12([C@]([C@]3([C@@](CC1)(CCC(C3)(C)C)C(=O)[H])[H])(CC[C@@]4([C@@]2(CC[C@]5([C@]4(CCC([C@@H]5C)=O)[H])C)[H])C)C)C</smiles> is A pentacyclic triterpenoid with formula C30H48O2, originally isolated from the leaves of Syzygium formosanum. It has the role of antibacterial agent. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone, aliphatic aldehyde.
The molecule <smiles>CC1=CN(C2=NC(=O)NC(=O)C2=N1)CCCCO</smiles> is a pteridine that is lumazine substituted with a 4-hydroxybutyl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine.
The molecule <smiles>CC(=O)NCCC1=CC(=C(C=C1)O)O</smiles> is A secondary carboxamide obtained by formal condensation of the carboxy group of acetic acid with the amino group of dopamine. A dopamine metabolite. It has the role of marine metabolite. It has the role of human urinary metabolite. Its functional parent is dopamine. It is also related to or classified as secondary carboxamide . It is also related to or classified as N-(fatty acyl)-dopamine .  It is also related to or classified as catechols . It is also related to or classified as acetamides.
The molecule <smiles>CCCCCCC(C/C=C/CCCCCCCC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of (9E)-12-hydroxyoctadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a (9E)-12-hydroxyoctadec-9-enoic acid.
The molecule <smiles>C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl.O.O.O.O.[Na+].[Na+]</smiles> is the tetrahydrate of the disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent. It is a hydrate and a one-carbon compound. It contains a clodronic acid disodium salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>CC1=CC2C(CCC(=C2CC1)C)C(C)C</smiles> is a member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (position 8a). It is a cadinene and a member of hexahydronaphthalenes.
The molecule <smiles>Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccccc1</smiles> is (2S)-7-hydroxyflavanone. Its functional parent is (2S)-flavanone. It is also related to or classified as 7-hydroxyflavanone .
The molecule <smiles>CC1=CC2=C(NC=C2CCN)C=C1</smiles> is A member of the class of tryptamines that is tryptamine substituted by a methyl group at position 5. It has the role of serotonergic agonist. It has the role of fungal metabolite.  It is also related to or classified as methylindole . It is also related to or classified as tryptamines, primary amino compound.
The molecule <smiles>Oc1ccc2C(=O)C[C@@H](Oc2c1)c1ccccc1</smiles> is (2R)-7-hydroxyflavanone. Its functional parent is (2R)-flavanone. It is also related to or classified as 7-hydroxyflavanone .
The molecule <smiles>C1C(O1)CCl</smiles> is an epoxide that is 1,2-epoxypropene in which one of the methyl hydrogens is substituted by chlorine. It is an organochlorine compound and an epoxide. It derives from a 1,2-epoxypropane.
The molecule <smiles>C(CCNCCCN)CNCCCN</smiles> is a polyazaalkane that is tetradecane in which the carbons at positions 1, 5, 10 and 14 are replaced by nitrogens. Spermine has broad actions on cellular metabolism. It has a role as an antioxidant, an immunosuppressive agent and a fundamental metabolite. It is a polyazaalkane and a tetramine. It is a conjugate base of a spermine(4+).
The molecule <smiles>O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Zn+2]</smiles> is a hydrate that is the heptahydrate form of zinc sulfate. It is a hydrate and a metal sulfate. It contains a zinc sulfate.
The molecule <smiles>C1=CC(=CC=C1CC2=CC=C(C=C2)O)O</smiles> is A bisphenol that is methane in which two of the hydrogens have been replaced by 4-hydroxyphenyl groups. It has the role of xenoestrogen. It has the role of environmental food contaminant. It is also related to or classified as bisphenol, diarylmethane.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C=O</smiles> is a hydroxybenzaldehyde that is 4-hydroxybenzaldehyde substituted by methoxy groups at positions 3 and 5. Isolated from Pisonia aculeata and Panax japonicus var. major, it exhibits hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a hydroxybenzaldehyde and a dimethoxybenzene.
The molecule <smiles>Cc1[nH]c2ccc(O)cc2c1CCN</smiles> is 2-methylserotonin. It has the role of serotonergic agonist. Its functional parent is serotonin. It is also related to or classified as tryptamines.
The molecule <smiles>[H][C@@]1(OP(O)(=O)OC[C@H]1O)C(=O)C1=NC2=C(N=C1)N=C(N)NC2=O</smiles> is A pterin phosphate that is an oxidation product of cPMP. Its functional parent is neopterin. It is also related to or classified as pterin phosphate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end. It is a glucosamine oligosaccharide and an amino trisaccharide.
The molecule <smiles>CC1([C@@H](N[C@H](S1)CNC(=O)CC2=CC=CC=C2)C(=O)O)C</smiles> is a thiazolidinemonocarboxylic acid resulting from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin. It has a role as an epitope. It derives from a benzylpenicillin.
The molecule <smiles>CCCC(=O)N</smiles> is a monocarboxylic acid amide obtained by formal condensation of butanoic acid and ammonia. It is a primary fatty amide and a member of butanamides.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC/C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(CCCC1(C)C)C</smiles> is a retinyl ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 13-cis-retinol. It derives from a 13-cis-retinol.
The molecule <smiles>CN1C=CC(=NC1=O)N</smiles> is a pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group. It has a role as a metabolite. It is a pyrimidone, an aminopyrimidine and a methylcytosine. It derives from a cytosine.
The molecule <smiles>CC1=CC2=C(NC=C2CC[NH3+])C=C1</smiles> is A primary ammonium ion that is the conjugate acid of 5-methyltryptamine obtained by protonation of the primary amino group; Major species at pH 7.3. It is a conjugate acid of 5-methyltryptamine. It is also related to or classified as primary ammonium ion .
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A steroid saponin obtained from grain and leaves of oats (Avena sativa) that is nuatigenin in which the hydroxy group at position 26 is converted into its beta-D-glucoside and in which the hydroxy group at position 3 is converted into its methyl alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside derivative. It has the role of metabolite. Its functional parent is nuatigenin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as steroid saponin, trisaccharide derivative, hexacyclic triterpenoid, spiroketal.
The molecule <smiles>CC1=CCC2(CC1)C(=C)CCCC2(C)C</smiles> is a carbobicyclic compound and sesquiterpene that is spiro[5.5]undec-2-ene which is substituted by a methylidene group at position 11 and by methyl groups at positions 3, 7 and 7. It is a sesquiterpene and a carbobicyclic compound.
The molecule <smiles>[O-][Sb](=O)([O-])[O-]</smiles> is a trivalent inorganic anion obtained by removal of all three protons from antimonic acid. It is an antimony oxoanion and a trivalent inorganic anion. It is a conjugate base of an antimonate(2-).
The molecule <smiles>C=1C=C2C3=C([C@@]4(C)[C@]([H])(C3)CC[C@]5([C@]6([C@](CC[C@]45C)(O[C@@](C[C@H]6O)(C(C)(C)O)[H])[H])CO)[H])NC2=CC1</smiles> is terpendole F. It is also related to or classified as indoles, organic heterotricyclic compound.
The molecule <smiles>C1=CC(=CN=C1)CO</smiles> is a member of the class of pyridines that is pyridine which is substituted by a hydroxymethyl group at position 3. It has a role as a vasodilator agent and an antilipemic drug. It is a member of pyridines and an aromatic primary alcohol.
The molecule <smiles>S(=O)(=O)(NC(=O)[C@@H](N)[C@H](CC)C)CC(=O)N[C@]1(C(=O)O)[C@H]2[C@H](C(C(=O)N)=CN(C2)C)C[C@@H]1O</smiles> is SB-203207. It is a conjugate acid of SB-203207(2-). It is also related to or classified as isoleucine derivative.
The molecule <smiles>CN1CC(=O)N=C1N.COC1=C2C(=CC(=C1)O)C(=CN2)CCN</smiles> is 3-(2-aminoethyl)-7-methoxy-1H-indol-5-ol 2-amino-3-methyl-4H-imidazol-5-one. Its functional parent is serotonin. It is also related to or classified as tryptamines.
The molecule <smiles>NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O</smiles> is the conjugate base of 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate having a dianionic phosphate group and a protonated guanidine; major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>C[C@@H]1[C@H](C(=O)[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a dTDP-sugar having 3-dehydro-6-deoxy-alpha-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-3-dehydro-6-deoxy-alpha-D-glucose(2-).
The molecule <smiles>CCN(CC)C(=O)C1=C(C(=C(S1)NC(=O)OC)C(=O)N)C</smiles> is N-[3-carbamoyl-5-[diethylamino(oxo)methyl]-4-methyl-2-thiophenyl]carbamic acid methyl ester. It is also related to or classified as thiophenes, aromatic amide.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is lipid IVA glycosylated with four 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of an alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(8-).