anonymous041/ChEBI-Augmented huggingface dataset:
The molecule 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 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 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 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 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 CC1=CC(=C(C(=C1CC2=[NH+]CCN2)C)O)C(C)(C)C 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 CCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)O 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 CCOC(=O)NC1=CC=C(C=C1)SCC2COC(O2)(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl 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 C1CN2CN3CN1CN(C2)S3(=O)=O 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 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 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 CC=1C=CC(=CC1S(NC2=CC=CC=C2C(=O)O)(=O)=O)C(C)(C)C CC=1C=CC(=CC1S(NC2=CC=CC=C2C(=O)O)(=O)=O)C(C)(C)C 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 CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C 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 O=C1C=2[C@@]3([C@@](CCC2C(=O)C(=C1)C(C)C)(C(=C(CC3)C(O)=O)C)[H])C O=C1C=2[C@@]3([C@@](CCC2C(=O)C(=C1)C(C)C)(C(=C(CC3)C(O)=O)C)[H])C 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 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 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 C1[C@H](OC=C(C1=O)O)CO 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 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 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 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 [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 [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 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 C1CCC(CC1)(C2=CC=CC=C2)NCCCCC(=O)O 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 CCCCC[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\\CCCC(=O)O)O 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 C1[C@H](NC(=O)S1)C(=O)O C1[C@H](NC(=O)S1)C(=O)O 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 C1=NC(=C(N1)CC(=O)[O-])O 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 C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C 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 C1=CC2=C(C=CC(=C2)Br)C=C1O 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 COC(=O)C1=NC(=C(C(=C1Cl)N)Cl)Cl 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 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-] 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-] 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 [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 [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 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 CC1=CN(C2=NC(=O)NC(=O)C2=N1)CCCCO 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 CC(=O)NCCC1=CC(=C(C=C1)O)O CC(=O)NCCC1=CC(=C(C=C1)O)O 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 CCCCCCC(C/C=C/CCCCCCCC(=O)[O-])O 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 C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl.O.O.O.O.[Na+].[Na+] 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 CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O 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 CC1=CC2C(CCC(=C2CC1)C)C(C)C 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 Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccccc1 Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccccc1 is (2S)-7-hydroxyflavanone. Its functional parent is (2S)-flavanone . It is also related to or classified as 7-hydroxyflavanone  .
The molecule CC1=CC2=C(NC=C2CCN)C=C1 CC1=CC2=C(NC=C2CCN)C=C1 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 Oc1ccc2C(=O)C[C@@H](Oc2c1)c1ccccc1 Oc1ccc2C(=O)C[C@@H](Oc2c1)c1ccccc1 is (2R)-7-hydroxyflavanone. Its functional parent is (2R)-flavanone . It is also related to or classified as 7-hydroxyflavanone  .
The molecule C1C(O1)CCl 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 C(CCNCCCN)CNCCCN 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 O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Zn+2] 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 C1=CC(=CC=C1CC2=CC=C(C=C2)O)O C1=CC(=CC=C1CC2=CC=C(C=C2)O)O 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 COC1=CC(=CC(=C1O)OC)C=O 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 Cc1[nH]c2ccc(O)cc2c1CCN Cc1[nH]c2ccc(O)cc2c1CCN 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 [H][C@@]1(OP(O)(=O)OC[C@H]1O)C(=O)C1=NC2=C(N=C1)N=C(N)NC2=O [H][C@@]1(OP(O)(=O)OC[C@H]1O)C(=O)C1=NC2=C(N=C1)N=C(N)NC2=O 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 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 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 CC1([C@@H](N[C@H](S1)CNC(=O)CC2=CC=CC=C2)C(=O)O)C 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 CCCC(=O)N 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 CCCCCCCCCCCCCCCC(=O)OC/C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(CCCC1(C)C)C 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 CN1C=CC(=NC1=O)N 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 CC1=CC2=C(NC=C2CC[NH3+])C=C1 CC1=CC2=C(NC=C2CC[NH3+])C=C1 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 [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 [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 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 CC1=CCC2(CC1)C(=C)CCCC2(C)C 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 [O-][Sb](=O)([O-])[O-] 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 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 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 is terpendole F. It is also related to or classified as indoles , organic heterotricyclic compound .
The molecule C1=CC(=CN=C1)CO 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 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 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 is SB-203207. It is a conjugate acid of SB-203207(2-) . It is also related to or classified as isoleucine derivative .
The molecule CN1CC(=O)N=C1N.COC1=C2C(=CC(=C1)O)C(=CN2)CCN CN1CC(=O)N=C1N.COC1=C2C(=CC(=C1)O)C(=CN2)CCN 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 NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O 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 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 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 CCN(CC)C(=O)C1=C(C(=C(S1)NC(=O)OC)C(=O)N)C CCN(CC)C(=O)C1=C(C(=C(S1)NC(=O)OC)C(=O)N)C 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 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 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-).
The molecule CC\C(c1ccc(O)cc1)=C(\CC)c1ccc(O)cc1 CC\C(c1ccc(O)cc1)=C(\CC)c1ccc(O)cc1 is an olefinic compound that is trans-hex-3-ene in which the hydrogens at positions 3 and 4 have been replaced by p-hydroxyphenyl groups. It has the role of EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor . It has the role of endocrine disruptor . It has the role of autophagy inducer . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of calcium channel blocker . It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor . It has the role of carcinogenic agent . It has the role of xenoestrogen . It is also related to or classified as polyphenol , olefinic compound .
The molecule CCCC[C@@H](C)C1=C(C(=O)[C@@H]2C[C@@H](C[C@@H]([C@H]2[C@]1(C)C(=O)CCO)C(=O)O)C)O is a monocarboxylic acid that is 3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid substituted by a (2R)-hexan-2-yl at position 7, a hydroxy group at position 6 and a 3-hydroxypropanoyl group at position 8. It is a fungal metabolite produced by Cytospora with HIV-1 integrase inhibitory activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a beta-hydroxy ketone, a cyclic ketone, an enol, a primary alcohol, a dioxo monocarboxylic acid and a member of hexahydronaphthalenes.
The molecule C1=CC=C2C(=C1)C(=CN2)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)O)C(=O)O is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 1H-indol-3-yl group at at position 5 by a 5-hydroxy-1H-indol-3-yl group. It is a monocarboxylic acid, a member of hydroxyindoles and a pyrrolecarboxylic acid. It is a conjugate acid of a protoviolaceinate.
The molecule COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c([O-])c1CC=C(C)C COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c([O-])c1CC=C(C)C is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylluteone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion .
The molecule CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO is A benzamide resulting from the formal condensation of the carboxy group of 4-(dimethylamino)benzoic acid with the amino group of 7-amino-N-hydroxyheptanamide. It is a potent inhibitor of histone deacetylases and induces cell cycle arrest and apoptosis in several human cancer cell lines. It has the role of antineoplastic agent . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzamides , hydroxamic acid , tertiary amino compound .
The molecule CC(CC(=O)O)C(=O)O is a dicarboxylic acid that is butanedioic acid substituted at position 2 by a methyl group. It is a conjugate acid of a methylsuccinate.
The molecule N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)[C@H]2O)C=6N=CNC(=O)C6N=C1 N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)[C@H]2O)C=6N=CNC(=O)C6N=C1 is 4'-inosinylylkanamycin A(3+). Its functional parent is kanamycin A(4+) . It is also related to or classified as ammonium ion derivative .
The molecule CCCCN1CCCC[C@@H]1C(=O)NC2=C(C=CC=C2C)C.O.Cl is the monohydrate form of dextrobupivacaine hydrochloride. It contains a dextrobupivacaine hydrochloride (anhydrous). It is an enantiomer of a levobupivacaine hydrochloride hydrate.