jablonkagroup/chebi_20 huggingface dataset:
SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)OC
The molecule is a trimethoxyflavone that is the 5,7,4'-trimethyl ether derivative of scutellarein. It has a role as a plant metabolite. It is a monohydroxyflavone and a trimethoxyflavone. It derives from a scutellarein.
SMILES: C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O
The molecule is a steroid saponin that is (3beta,16beta,20R)-3,16,17-trihydroxycholest-5-en-22-one attached to a alpha-L-arabinopyranosyl residue at position 16 and a beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides and Galtonia candicans, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, a cholestanoid and a steroid saponin.
SMILES: CC(=O)[C@@H]1C2=C(C3=C(C[C@]1(C)O)C(=C(C4=C3C(=O)C(=CC4=O)OC)O)OC)C5=C(C(=O)C=C(C5=O)OC)C(=C2OC)O
The molecule is an organic polycyclic compound that is a cytotoxic fungal pigment isolated from the fruiting bodies of the ascomycete Shiraia bambusicola. It has a role as a metabolite and an antineoplastic agent. It is an organic polycyclic compound, a polyphenol, an aromatic ether, a methyl ketone, a hydroxy-1,4-naphthoquinone and a tertiary alcohol.
SMILES: CC1=C(OC(=C1C(=O)NC2=CC=CC=C2)C)C
The molecule is a secondary carboxamide resulting from the formal condensation of the carboxylic acid group of 2,4,5-trimethyl-3-furoic acid with the amino group of aniline. An obsolete fungicide formerly used to control Basidiomycetes pathogens on cereal crops. It has a role as an antifungal agrochemical. It is an anilide, a secondary carboxamide, a member of furans and a furanilide fungicide.
SMILES: CC(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[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)O)O)NC(=O)C)O)NC(=O)C
The molecule is a diacetylchitobiosyldiphosphodolichol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a beta-D-mannosyldiacetylchitobiosyldiphosphodolichol(2-).
SMILES: [C@@H]1([C@@H]([C@H]([C@H]2[C@@H]([C@@H]1O)OP(=O)(O2)O)O)O)O
The molecule is a myo-inositol cyclic phosphate that is the 1,2-cyclic phosphate derivative of 1D-myo-inositol. It has a role as an epitope. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,2-cyclic phosphate(1-).
SMILES: CC1=C(C2=C(C3=C1C=CC=N3)N=CC=C2)C.C1CC[C@@H]([C@H](C1)N)N.[Pt]
The molecule is a platinum coordination entity consisting of 5,6-dimethyl-1,10-phenanthroline and 1S,2S-diaminocyclohexane moieties bound via their nitrogen atoms to a central platinum atom. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic cation.
SMILES: C([C@H]([C@@H]1[C@@H]([C@@H]([C@@H]([C@@](O1)(C(=O)O)O)O)O)O)O)O
The molecule is an octose sugar sometimes found in Gram-negative bacteria as a lipopolysaccharide constituent, in combination with its 3-deoxy derivative (alpha-D-Kdo). It is a carbohydrate acid, an aldooctose and a monocarboxylic acid.
SMILES: CN1CCO[C@H](C2=CC=CC=C2C1)C3=CC=CC=C3
The molecule is a 5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine that has (S)-configuration (the racemate is a non-opioid analgesic drug). It is a conjugate base of a (S)-nefopam(1+). It is an enantiomer of a (R)-nefopam.
SMILES: C(CCNCCC(=O)O)CC(C(=O)O)N
The molecule is a lysine derivative in which the N(epsilon) of the amino acid carries a 2-carboxyethyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])NC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is an anionic phospholipid obtained by deprotonation of the carboxy and phosphate groups of N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It derives from a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-). It is a conjugate base of a N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine.
SMILES: CC(=O)OC1=C(C=C(C=C1)[C@H](C=C)OC(=O)C)OC
The molecule is an acetate ester that is eugenol acetate substituted by an acetoxy group at position 1. It has a role as a plant metabolite. It is an acetate ester, a phenylpropanoid and a monomethoxybenzene. It derives from a eugenol.
SMILES: COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O
The molecule is a dihydroxy- and monomethoxy-flavone in which the hydroxy groups are positioned at C-5 and C-7 and the methoxy group is at C-8. It has a role as a cyclooxygenase 2 inhibitor, an antineoplastic agent, an angiogenesis inhibitor and a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It is a conjugate acid of a wogonin(1-).
SMILES: C[C@H](CC1=CC(=C(C=C1)O)O)[C@@H](C)CC2=CC(=C(C=C2)O)O
The molecule is the meso-form of nordihydroguaiaretic acid. An antioxidant found in the creosote bush, Larrea divaricata, it is a potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. It also inhibits (though to a lesser extent) formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase. It has a role as an antineoplastic agent, a lipoxygenase inhibitor, a hypoglycemic agent and a metabolite.
SMILES: C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNCC=CC3=CC=C(C=C3)Br.Cl.Cl
The molecule is a hydrochloride salt prepared from N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide and two equivalents of hydrogen chloride. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It contains a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+).
SMILES: CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O.Cl
The molecule is the hydrochloride salt of cyclopentolate. It is used to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action. It has a role as a mydriatic agent, a parasympatholytic, a diagnostic agent and a muscarinic antagonist. It contains a cyclopentolate.
SMILES: CC1=CC=C(C=C1)SC
The molecule is an aryl sulfide that is thioanisole in which the hydrogen at the para position has been replaced by a methyl group. It is an aryl sulfide and a member of toluenes.
SMILES: C(CS(=O)(=O)[O-])[NH+]=C(N)NP(=O)([O-])[O-]
The molecule is dianion of N-phosphotaurocyamine arising from deprotonation of phosphoramidate and sulfonate OH groups and protonation of the guanidino group; major species at pH 7.3. It is a conjugate base of a N-phosphotaurocyamine.
SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O)O
The molecule is a dihydroxyflavone that is the 5-deoxy-derivative of 4',5,7-trihydroxy-3'-methoxyflavone (chrysoeriol). It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone.
SMILES: CSCCCC=NO
The molecule is an aliphatic aldoxime resulting from the formal condensation of 4-(methylsulfanyl)butanal with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide.
SMILES: C[C@@]1([C@@H]2[C@@H]3C[C@@H]4C[C@]2(C[C@@]4(O3)CO)C=CC1=O)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)O
The molecule is a polycyclic cage compound isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of resorcinols, a primary alcohol, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.
SMILES: CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O
The molecule is an anthracycline antibiotic that is 13-deoxycarminomycin substituted at position 10 by a carboxy group. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, a hydroxy monocarboxylic acid and a member of p-quinones. It derives from a carminomycin. It is a tautomer of a 10-carboxy-13-deoxycarminomycin zwitterion.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)OS(=O)(=O)O)O)O
The molecule is a glycosylglucose derivative that consists of beta-D-glucose having a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate.
SMILES: COC(=O)CC1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
The molecule is a thiouridine that is 2-thiouridine bearing an additional methoxycarbonylmethyl substituent at position 5 on the thiouracil ring. It is a thiouridine and a methyl ester.
SMILES: C1CCNC(C1)C(C2=CC=CC=C2)C(=O)O
The molecule is a monocarboxylic acid that is phenylacetic acid substituted by a piperidin-2-yl group at position 2. It is a metabolite of the drug methylphenidate. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monocarboxylic acid and a member of piperidines.
SMILES: C(C[NH3+])C#N
The molecule is a primary ammonium ion obtained by protonation of the amino function of beta-aminopropionitrile. It is a conjugate acid of a beta-aminopropionitrile.
SMILES: C1CNC[C@@H](C2=CC(=C(C=C21)O)O)C3=CC=CC=C3
The molecule is a 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol that is the R-enantiomer of SKF 38393. It is a conjugate base of a (R)-SKF 38393(1+). It is an enantiomer of a (S)-SKF 38393.
SMILES: CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C=C(C=C3)O)OC2=O)O)O)C
The molecule is a hydroxycoumarin that is novobiocic acid lacking the 8-methyl group. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin and a polyphenol. It is a conjugate acid of an 8-desmethylnovobiocic acid(1-).
SMILES: CCCCCCCCCCCCCCCCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
The molecule is an adenosine 5'-phosphate that is the monohexadecyl ester of AMP. It has a role as a fungicide and an EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate.
SMILES: CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl
The molecule is the hydrochloride salt of promethazine. It has a role as an antipruritic drug, a H1-receptor antagonist, a local anaesthetic, an antiemetic, a sedative, an anti-allergic agent and an anticoronaviral agent. It contains a promethazine(1+).
SMILES: C([C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
The molecule is a L-galactose 1-phosphate compound having beta-configuration about the anomeric centre. It derives from a beta-L-galactose. It is a conjugate acid of a beta-L-galactose 1-phosphate(2-).
SMILES: CCCCCCCCCC1=C(C(=C2C3=CC=CC4=C3C(=CC=C4)C2=C1C5=CC=C(C=C5)Br)C6=CC=C(C=C6)Br)CCCCCCCC
The molecule is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by nonyl and octyl groups, respectively. It derives from a hydride of a fluoranthene.
SMILES: C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
The molecule is an indolylmethylglucosinolic acid that is glucobrassicin bearing an additional sulfo group on the indole nitrogen. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a sulfoglucobrassicin(1-).
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
The molecule is a glycosylgalactose consisting of beta-D-glucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and an alpha-D-galactose.
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of L-lysine. It derives from a L-phenylalanine and a L-lysine.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C(N=CN=C65)N)O.N.N.[Pt+2]
The molecule is a cisplatin-modified (di)nucleotide in which cisplatin has formed an adduct with one molecule of d(pApG), coordinated to platinum through the adenine and guanine N(7) atoms. It contains a 5'-d(pApG)-3'.
SMILES: C(=C/[N+](=O)[O-])\\C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base 3-nitroacrylic acid, formed by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-nitroacrylic acid.
SMILES: C[C@H](C(=O)[O-])O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
The molecule is a UDP-N-acetyl-D-muramate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-alpha-D-muramic acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)OS(=O)(=O)O)O)O
The molecule is a monosaccharide sulfate that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding hydrogen sulfate derivative. It derives from a beta-D-glucose.
SMILES: CCO/C=C/1\\C(=O)OC(=N1)/C=C/C2=CC=CC=C2
The molecule is a 1,3-oxazole compound having a beta-styryl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is a member of 1,3-oxazoles and a gamma-lactone.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=C(C(=O)NC5=O)C)N6C=C(C(=O)NC6=O)C)O
The molecule is an oligonucleotide composed of three deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages. It contains a thymidine 5'-monophosphate residue.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(C(=O)O)O
The molecule is an ultra-long-chain fatty acid that is (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid, a hydroxy polyunsaturated fatty acid and an ultra-long-chain fatty acid. It derives from a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoate.
SMILES: C[C@@H]1[C@H](C(=O)O[C@H]1[C@H]([C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)COC(=O)C)O)C
The molecule is a withanolide that is 23,26-epoxyergosta-1,4-diene substituted by an acetyloxy group at position 18, a hydroxy group at position 22 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a coral metabolite. It is a gamma-lactone, an acetate ester, an ergostanoid, a withanolide, a secondary alcohol, a steroid ester and a 3-oxo-Delta(1),Delta(4)-steroid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O)O
The molecule is a glycosylgalactose derivative consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 3-position. It is an amino disaccharide and a glycosylgalactose derivative.
SMILES: C(CCN)CCN.Cl.Cl
The molecule is a hydrochloride resulting from the reaction of cadaverine with 2 mol eq. of hydrogen chloride. It contains a cadaverine(2+).
SMILES: CC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O
The molecule is a pentahydroxyflavone that is quercetin substituted by a methyl group at position 6. It has a role as a plant metabolite and a metabolite. It is a pentahydroxyflavone and a 7-hydroxyflavonol. It derives from a quercetin.
SMILES: CN(C)CCC1=CNC2=C1C(=CC=C2)O
The molecule is a tryptamine alkaloid that is N,N-dimethyltryptamine carrying an additional hydroxy substituent at position 4. A hallucinogenic alkaloid isolated in trace amounts from Psilocybe mushrooms (also known as Teonanacatl or "magic mushrooms"). It has a role as a hallucinogen, a serotonergic agonist, a fungal metabolite, a human xenobiotic metabolite and a drug metabolite. It is a tryptamine alkaloid, a tertiary amino compound, a member of hydroxyindoles and a member of phenols. It derives from a N,N-dimethyltryptamine.
SMILES: C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC(=C(C=C5)O)O
The molecule is a catechol resulting from the hydrolysis of one of the two methylene acetal groups in (+)-sesamin. Found as a product of (+)-sesamin in rat liver homogenate and also produced from sesamin by an enzyme (SesA) found in Sinomonas species. no. 22 growing on sesamin. It is a member of benzodioxoles, a lignan, a catechol and a furofuran. It derives from a (+)-sesamin.
SMILES: C[C@@H](C(=O)[O-])OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl
The molecule is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of (S)-haloxyfop. It is a conjugate base of a (S)-haloxyfop. It is an enantiomer of a haloxyfop-P(1-).
SMILES: CC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O
The molecule is an 18-HEPE(1-) that is the conjugate base of 18(S)-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of a 18(S)-HEPE. It is an enantiomer of a 18(R)-HEPE(1-).
SMILES: C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-]
The molecule is a phthalate that is the dianion obtained by the deprotonation of both the carboxy groups of phthalic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phthalate(1-).
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCC/C=C/C(=O)[O-])O)O
The molecule is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#7. The conjugate base of oscr#7 and the major species at pH 7.3. It is a conjugate base of an oscr#7.
SMILES: CC(C)(C(=O)O)O/N=C(/C1=NSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC(=C(N4C)N)NC(=O)NCCN)C(=O)[O-]
The molecule is a fifth-generation cephalosporin antibiotic having (5-amino-4-{[(2-aminoethyl)carbamoyl]amino}-1-methyl-1H-pyrazol-2-ium-2-yl)methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of infections with gram-negative bacteria that have become resistant to conventional antibiotics. It is a cephalosporin and a member of thiadiazoles.
SMILES: C(CCCCCCC(CC(=O)O)O)CCCCCCO
The molecule is a dihydroxy monocarboxylic acid that consists of palmitic acid bearing two hydroxy substituents at positions 3 and 16. It is a dihydroxy monocarboxylic acid, a 3-hydroxy fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of a 3,16-dihydroxyhexadecanoate.
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O
The molecule is a branched-chain saturated fatty acid consisting of hexadecanoic acid carrying methyl substituents at positions 3, 7, 11 and 15. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a phytanate. It derives from a hydride of a phytane.
SMILES: CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
The molecule is a cholesterol ester obtained by the formal condensation of the hydroxy group of cholesterol with the carboxy group of myristic acid. It has a role as a mouse metabolite.
SMILES: CC12CC3CC(C1)(CC(C3)(C2)[NH3+])C
The molecule is an organic cation that is the conjugate acid of memantine obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a memantine.
SMILES: CCCCN1CCCC[C@@H]1C(=O)NC2=C(C=CC=C2C)C
The molecule is the (R)-(+)-enantiomer of bupivacaine. It is a conjugate base of a dextrobupivacaine(1+). It is an enantiomer of a levobupivacaine.
SMILES: C(F)(F)(F)S(=O)(=O)[O-]
The molecule is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of triflic acid. It is a conjugate base of a triflic acid.
SMILES: CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2([C@H](C[C@]4(O3)CC(=O)OC4)OC(=O)C)C)C)OC(=O)C)OC(=O)C5=CN=CC=C5)C
The molecule is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene alkaloid, a pyridine alkaloid, an acetate ester, an organic heterotetracyclic compound and an oxaspiro compound.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)O[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
The molecule is a hexasaccharide that is verbascose which has an additional unit of alpha-D-galactopyranose attached by a 1->6 glycosidic linkage to the terminal galactosyl residue. It is a hexasaccharide and a raffinose family oligosaccharide. It derives from a verbascose.
SMILES: C(C[C@@H](C(=O)O)N)C[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)N
The molecule is the gamma-D-glutamyl derivative of meso-diaminopimelic acid. Minimal ligand of NOD1. It is a tricarboxylic acid, a D-glutamic acid derivative and a D-alpha-amino acid.
SMILES: C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4C2C=C(C(=C4I)[O-])I)I)I)C(=O)[O-]
The molecule is a benzoate obtained by deprotonation of the carboxy and phenol groups of erythrosin. It is a member of benzoates and a phenolate anion. It is a conjugate base of an erythrosin.
SMILES: C[C@@H]1CCC2=C([C@H]1C)C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C
The molecule is a pentacyclic triterpenoid based on a ursane-type nortriterpene skeleton isolated from the leaves of found in Rosa laevigata. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a triol.
SMILES: C1=CC(=CC=C1CC2(C(=NC[C@@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)NC2=O)N)O
The molecule is a member of the class of pyrimidones that is 5,6-diamino-5-[(4-hydroxyphenyl)methyl]pyrimidine-2,4-dione in which the imino hydrogen at position 6 is replaced by a D-ribityl group. It is a pyrimidone, a member of phenols and a primary amino compound. It derives from a ribitol. It is a conjugate base of a 5-amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil(1+).
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as octadecanoyl (stearoyl) and 9Z-octadecenoyl (oleoyl) respectively. It is a conjugate acid of a 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
SMILES: CSCC[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N
The molecule is a dipeptide formed from two L-methionine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-methionine.
SMILES: COC1=CC2=C(C=C1)C(=C3C4=C2C5=C(C=C4CCN3)OCO5)C6=C7C8=C(C9=C6C=CC(=C9)OC)C1=C(C=C8CCN7)OCO1
The molecule is an isoquinoline alkaloid that is a dimer of 10-methoxydehydroanonaine. Isolated from the roots of Polyalthia debilis, it exhibits moderate antimalarial activity by inhibiting the growth of the malarial parasite Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is an aromatic ether, a biaryl, an isoquinoline alkaloid, a member of isoquinolines and an oxacycle. It derives from a (-)-annonaine.
SMILES: C1[C@H]([C@@H]1N)C2=CC=CC=C2.Cl
The molecule is a hydrochloride obtained by combining (1R,2S)-tranylcypromine with one equivalent of hydrochloric acid. It contains a (1R,2S)-tranylcypromine(1+). It is an enantiomer of a (1S,2R)-tranylcypromine hydrochloride.