jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O
The molecule is a monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 2 is substituted by a 3-phenoxyphenyl group. A non-steroidal anti-inflammatory drug, the dihydrate form of the calcium salt is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic, a non-narcotic analgesic and a drug allergen. It is a conjugate acid of a fenoprofen(1-).
SMILES: C1CC(=NC1)C(=O)O
The molecule is the product resulting from formal oxidation of DL-proline by loss of hydrogen from the nitrogen and from the carbon alpha to the carboxylic acid, with the formation of a C=N bond. It is a conjugate acid of a 1-pyrroline-2-carboxylate. It is a tautomer of a 1-pyrroline-2-carboxylic acid zwitterion.
SMILES: C1=CC(=CC=C1C(=O)[O-])O.[Na+]
The molecule is an organic sodium salt resulting from the replacement of the proton from the carboxy group of 4-hydroxybenzoic acid by a sodium ion. It has a role as an algal metabolite and a plant metabolite. It contains a 4-hydroxybenzoate.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=O)[O-]
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid.
SMILES: CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
The molecule is a tetracyclic diterpenoid that is grayanotoxane in which the pro-R hydrogen at position 14 is substituted by an acetoxy group and in which the 3beta-, 5-, 6beta-, 10-, and 16- positions are substituted by hydroxy groups. It has a role as a phytotoxin, an antihypertensive agent, a metabolite and a neuromuscular agent. It is a tetracyclic diterpenoid, a pentol, a tertiary alcohol, a secondary alcohol and an acetate ester. It derives from a hydride of a grayanotoxane.
SMILES: CC1=NC2=C(N1CC3=NC=CN=C3)C(=O)C4=CC=CC=C4C2=O
The molecule is a naphthoimidazole that is 1H-naphtho[2,3-d]imidazole-4,9-dione which is substituted at positions 1 by pyrazin-2-ylmethyl and methyl groups, respectively. It is a naphthoimidazole, a member of p-quinones and a member of pyrazines.
SMILES: C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C
The molecule is a limonoid with insecticidal activity isolated from Azadirachta indica. It has a role as an insect growth regulator, an antifeedant and a plant metabolite. It is an acetate ester, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a tiglic acid.
SMILES: CC1=CC=C(C=C1)C(=O)N(C2=C(SC(=C2)C3=CC=CC=C3)C(=O)O)C(C)C
The molecule is an amido thiophene-2-carboxylic acid derivative used as an inhibitor of HCV (Hepatitis C Virus) RNA polymerase. It has a role as an EC 2.7.7.6 (RNA polymerase) inhibitor. It is a member of thiophenes and a monocarboxylic acid amide.
SMILES: C(CC[NH3+])C[C@H](C(=O)[O-])[NH3+]
The molecule is an optically active form of lysinium having D-configuration. It has a role as a bacterial metabolite and a fungal metabolite. It is a conjugate base of a D-lysinium(2+). It is a conjugate acid of a D-lysine. It is an enantiomer of a L-lysinium(1+).
SMILES: CCCCCCCCC(C(=O)O)O
The molecule is a medium-chain fatty acid that is decanoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid and a medium-chain fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 2-hydroxydecanoate.
SMILES: CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CC(=CC(=C4)O)O)O
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3,5-dihydroxyphenylacetyl-CoA; major species at pH 7.3. It is a conjugate base of a 3,5-dihydroxyphenylacetyl-CoA.
SMILES: CCN1C(=CC(=O)C(=C1C2=CC=C(C=C2)Cl)C(=O)O)C
The molecule is a member of the class of 4-pyridones that is N-ethyl-4-pyridone that is substituted at positions 2, 3, and 6 by p-chlorophenyl, carboxy, and methyl groups, respectively. It is used (particularly as its potassium salt, known as karetazan-potassium) as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It is a monocarboxylic acid, a member of monochlorobenzenes, a biaryl and a member of 4-pyridones. It is a conjugate acid of a karetazan(1-).
SMILES: CC1=NC(=CS1)CCC2C(C(=O)O2)CCCCCCCC=C
The molecule is a beta-lactone carrying non-8-en-1-yl and 2-(2-methyl-1,3-thiazol-4-yl)ethyl substituents at positions 3 and 4 respectively. It is a beta-lactone, an olefinic compound and a member of 1,3-thiazoles.
SMILES: CN1COCN(C1=N[N+](=O)[O-])CC2=CN=C(S2)Cl
The molecule is an oxadiazane that is tetrahydro-N-nitro-4H-1,3,5-oxadiazin-4-imine bearing (2-chloro-1,3-thiazol-5-yl)methyl and methyl substituents at positions 3 and 5 respectively. It has a role as an antifeedant, a carcinogenic agent, an environmental contaminant, a xenobiotic and a neonicotinoid insectide. It is an oxadiazane, a member of 1,3-thiazoles, an organochlorine compound and a 2-nitroguanidine derivative. It derives from a 2-chlorothiazole.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)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)O
The molecule is a linear amino trisaccharide comprised of two beta(1->4)-linked galactose residues linked beta(1->3) to N-acetyl-alpha-D-galactosamine. It is an amino trisaccharide and a galactosamine oligosaccharide.
SMILES: C1=CC=C(C=C1)C2=C(N3C=CC=CC3=N2)N=O
The molecule is a member of the class of imidazopyridines that is imidazo[1,2-a]pyridine substituted at positions 2 and 3 by phenyl and nitroso groups respectively. It is a nitroso compound and an imidazopyridine.
SMILES: C1=C(C=C(C(=C1C(=O)O)N)O)O
The molecule is a dihydroxybenzoic acid that is 3,5-dihydroxybenzoic acid substituted by an amino group at position 2. It is a dihydroxybenzoic acid and a substituted aniline. It derives from an anthranilic acid.
SMILES: C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCCC(C)(C)O)\\C(=O)O)OC(=O)C)C)C)OC(=O)C
The molecule is a tetracyclic triterpenoid that is 29-nordammara-1,17(20)-diene substituted by acetoxy groups at positions 6 and 16, a carboxy group at position 21, a hydroxy group at position 25 and oxo groups at positions 3 and 7 respectively. It is isolated from the marine-derived fungal strain Aspergillus sydowii PFW1-13 and exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a tetracyclic triterpenoid, an acetate ester, a tertiary alcohol, an oxo monocarboxylic acid, a cyclic ketone, a 3-oxo-Delta(1) steroid and an alpha,beta-unsaturated monocarboxylic acid.
SMILES: C[N+](C)(C)CC(=O)[O-]
The molecule is the amino acid betaine derived from glycine. It has a role as a fundamental metabolite. It is an amino-acid betaine and a glycine derivative. It is a conjugate base of a N,N,N-trimethylglycinium.
SMILES: C[C@H](CCC(=O)NCC(=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
The molecule is a N-acylglycinate that is the conjugate base of glycochenodeoxycholic acid. It has a role as a human metabolite. It is a N-acylglycinate and a cholanic acid conjugate anion. It is a conjugate base of a glycochenodeoxycholic acid.
SMILES: C1=C(NC=N1)CC(C(=O)[O-])O
The molecule is the hydroxy monocarboxylic acid anion that is the conjugate base of 3-(imidazol-5-yl)lactic acid. It derives from a lactate. It is a conjugate base of a 3-(imidazol-5-yl)lactic acid.
SMILES: CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCC(=O)[O-])O
The molecule is an acyl-CoA oxoanion that is the pentaanion of trans-2-dodecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a trans-2-dodecenedioyl-CoA.
SMILES: CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of all-trans-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an all-trans-4-hydroxyretinoic acid.
SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3[O-])O
The molecule is a phenolate anion that is the conjugate base of emodin, obtained by deprotonation of the phenolic hydroxy group at position 2; major species at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent, a laxative, a tyrosine kinase inhibitor and a plant metabolite. It is a conjugate base of an emodin.
SMILES: C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)/C(=N\\O)/C3=CC=C(C=C3)O
The molecule is conjugate base of nocardicin E. It is a conjugate base of a nocardicin E. It is a conjugate acid of a nocardicin E(2-).
SMILES: C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N/C=N\\[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)C(=O)N
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide.
SMILES: COC1=C2C3=C(C(=O)C[C@@H]3O)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1
The molecule is a member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at the pro-3S position is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a carcinogenic agent. It is an aflatoxin, an aromatic ether and an aromatic ketone. It derives from an aflatoxin B1.
SMILES: CC1=C2CC(=O)O[C@H]([C@@]2(CC[C@@H]1[C@@]34COC(=O)C[C@@H]3OC([C@@H]4CC(=O)O)(C)C)C)C5=COC=C5
The molecule is a limonoid, a lactone, a monocarboxylic acid, an organic heterobicyclic compound and a member of furans. It has a role as a metabolite. It derives from a limonin. It is a conjugate acid of a deoxylimonoate.
SMILES: C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O
The molecule is an iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted by methyl groups at positions 4 and 7 and a hydroxy group at position 1 (the 1R,4aS,7S,7aR-stereoisomer). It has a role as a plant metabolite. It is a lactol and an iridoid monoterpenoid.
SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C.C(CC(=O)O)C(=O)O
The molecule is a succinate salt obtained by reaction of sumatriptan with one equivalent of succinic acid. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used for the acute treatment of migraine with or without aura in adults. It has a role as a serotonergic agonist and a vasoconstrictor agent. It contains a sumatriptan(1+).
SMILES: CC(=CCC1=C(C(=C(C(=C1O)N)OC)CC=C(C)C)C2=COC3=CC(=CC(=C3C2=O)O)O)C
The molecule is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3', prenyl groups at positions 2' and 6', a methoxy group at position 5' and an amino group at position 4'. It has a role as a plant metabolite. It is a hydroxyisoflavone, a substituted aniline and a methoxyisoflavone. It derives from an isoflavone.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 2-acyl group is specified as linoleoyl. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a phosphatidylinositol 36:3(1-). It is a conjugate base of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol.
SMILES: CC(CC(=O)O)CC(=O)O
The molecule is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 3 by a methyl group. It has a role as a metabolite. It derives from a glutaric acid.
SMILES: CCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)CSCCC(=O)O
The molecule is a member of the class of isoxazoles that is the carbamate ester obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)ethyl hydrogen carbonate with the amino group of 3-({[4-(4-amino-3-methyl-1,2-oxazol-5-yl)phenyl]methyl}sulfanyl)propanoic acid. It is a member of isoxazoles, a carbamate ester, a member of monochlorobenzenes, an organic sulfide and a monocarboxylic acid.
SMILES: CC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)OO)O
The molecule is a polyunsaturated fatty acid that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid substituted at positions 5 and 18 by hydroperoxy and hydroxy groups respectively (the 5S, 18S-stereoisomer). It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It is a conjugate acid of a (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate.
SMILES: C(CC(=O)N)CN=C(N)N
The molecule is a butanamide having a guanidino group at the 4-position. It is a member of guanidines and a member of butanamides. It is a conjugate base of a 4-guanidiniumylbutanamide(1+).
SMILES: CC(=CCC/C(=C/OC=O)/C)C
The molecule is a formate ester resulting from the formal condensation of the E-enol tautomer of 2,6-dimethylhept-5-enal with formic acid. It is a formate ester and an olefinic compound.
SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
The molecule is the organic chloride salt of cetyltrimethylammonium. It has a role as a surfactant. It is a quaternary ammonium salt and an organic chloride salt. It contains a cetyltrimethylammonium ion.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCC
The molecule is a 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (11Z)-octadecenoyl respectively. It derives from a cis-vaccenic acid.
SMILES: CC1=C(N=CC=C1)/C=C/C=C/[C@@H]([C@@H](C)O)O
The molecule is a diol that is hepta-4,6-diene-2,3-diol substituted by a 3-methylpyridin-2-yl group at position 7 (the 2R,3S,4E,6E stereoisomer). It is isolated from the culture broth of Kitasatospora sp. IFM10917 and exhibits cytotoxicity against human colon carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a member of pyridines, a diol and a secondary alcohol.
SMILES: C[C@H](CCC(C(C)C(=O)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
The molecule is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 24-hydroxy steroid and a hydroxy monocarboxylic acid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
SMILES: C1[C@@H](CC(=N[C@@H]1C(=O)[O-])C(=O)[O-])O
The molecule is the dicarboxylic acid dianion formed from (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid by proton loss from both carboxy groups; major species present at pH 7.3. It is a conjugate base of a (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid.
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C
The molecule is a steroid glucosiduronic acid comprising 11alpha-hydroxyprogesterone having a beta-Dglucosiduronic acid residue attached to the 11-hydroxy group via a glycosidic linkage. It derives from an 11alpha-hydroxyprogesterone.
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
SMILES: CCCCCC/C=C\\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\\CCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCC
The molecule is a triglyceride formed by acylation of the three hydroxy groups of glycerol with palmitoleic acid. It derives from a palmitoleic acid.
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)[O-])[NH3+]
The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-phenylalanine; major species at pH 7.3. It is an enantiomer of a D-phenylalanine zwitterion. It is a tautomer of a L-phenylalanine.
SMILES: C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)O)O2
The molecule is a polycyclic cage compound that is methyl ester derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.
SMILES: CC1=CC(=C2C(=CC3=C(C(=O)C=C(C3=C2[O-])O)C4=C5C=C6C(=C(C=C(O6)C)O)C(=C5C(=CC4=O)O)[O-])O1)O
The molecule is a phenolate anion that is the conjugate base of ustilaginoidin A, obtained by deprotonation of the two hydroxy groups at positions 5 and 5'. It is the major microspecies at pH 7.3. It is a conjugate base of an ustilaginoidin A.
SMILES: C(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)N
The molecule is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of a beta- and an alpha-D-glucosyl residue linked (1->4). It is a beta-D-glucoside and a disaccharide derivative.
SMILES: C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C)OC(=O)C
The molecule is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at positions 1 and 2, a benzoyloxy group at position 9 and furoyloxy groups at position 6 (the 1beta,2beta,9alpha,6alpha). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is an acetate ester, a benzoate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from a 3-furoic acid.
SMILES: CCCCCCCCO
The molecule is an octanol carrying the hydroxy group at position 1. It has a role as a plant metabolite. It is an octanol and a primary alcohol.
SMILES: [S-2].[S-2].[S-2].[Fe+3].[Fe+3]
The molecule is a member of the class of iron(3+) sulfides that has formula Fe2S3. A black powder, it decomposes at room temperature to give iron(2+) chloride, hydrogen sulfide, and sulfur.
SMILES: C1=CC=C(C=C1)CCNCC2=CC=CC=C2
The molecule is an aromatic amine that is 2-phenylethanamine in which one of the hydrogens attached to the amino group is substituted by a benzyl group.
SMILES: CCCC(=O)O[C@@H]1C[C@H]2[C@]([C@@H]([C@H]([C@@H]([C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)O)O)C)(C)CCC(=C)C=C
The molecule is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butyrate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a secondary alcohol and a diol.
SMILES: C1CCC(=CC1)O
The molecule is this compound belongs to the class of organic compounds known as enols. These are compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
SMILES: C(CCC(=O)[O-])C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O
The molecule is a leukotriene anion that is the conjugate base of 20-hydroxy-20-oxoleukotriene B4 arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a dicarboxylic acid dianion and a leukotriene anion. It is a conjugate base of a 20-hydroxy-20-oxoleukotriene B4.
SMILES: CCCCCCCC/C=C\\CCCCCCCCOCC(COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1-alkyl-2,3-diacylglycerol in which the alkyl group is specified as (9Z)-octadecenyl while the two acyl groups are both oleoyl.
SMILES: CC1(C(=O)N(C(=O)N(C1=O)O)C)C2=CCCCC2
The molecule is a member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a cyclohex-1-en-1-yl group at position 5, a hydroxy group at position 1 and methyl groups at positions 3 and 5.
SMILES: C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O
The molecule is a proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 6' in alpha-configuration. Procyanidin B6 is isolated from leaves and fruit of cowberry Vaccinium vitis-idaea and other plants. It can also be found in grape seeds and in beer. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin and a biflavonoid. It derives from a (+)-catechin.
SMILES: CCCCCCCCCCCCCCCCC/C=C\\C(=O)NCCCCC(C(=O)OC(C)CC(=O)NC1CCCCNC1=O)NC(=O)C2(COC(=N2)C3=CC=CC=C3O)C
The molecule is a carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is lipid-soluble and acts as an antigen. It has a role as an antigen. It is a member of 1,3-oxazoles, a carboxylic ester, a lactam and a monocarboxylic acid amide.
SMILES: CSCCCCC[C@@H](C(=O)[O-])[NH3+]
The molecule is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-trihomomethionine; major species at pH 7.3. It is a trihomomethionine zwitterion and a L-polyhomomethionine zwitterion. It is a tautomer of a L-trihomomethionine.
SMILES: CC(C)C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C
The molecule is a triterpene consisting of hopane having a C=C double bond at the 17(21)-position. It has a role as a plant metabolite and a bacterial metabolite. It derives from a hydride of a hopane.
SMILES: CC[C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)OC
The molecule is the indole alkaloid cation that is the conjugate acid of 16-hydroxytabersonine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of a 16-hydroxytabersonine.
SMILES: C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CCCC5(C)C)C)O)C)O)CO)C(C)(C)O
The molecule is a hopanoid that is hopane substituted by hydroxy groups at positions 6, 11, 22 and 27 respectively (the 6beta,11alpha-stereoisomer). It has been isolated from the mycelium of Conoideocrella tenuis. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a tetrol.
SMILES: CN/C(=C\\[N+](=O)[O-])/NCCS(=O)CC1=CC=C(O1)CN(C)C
The molecule is a sulfoxide derivative of the drug ranitidine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of furans, a tertiary amino compound, a C-nitro compound and a sulfoxide.