jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1=CC=C(C=C1)C=O
The molecule is an arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes. It has a role as a flavouring agent, a fragrance, an odorant receptor agonist, a plant metabolite, an EC 3.5.5.1 (nitrilase) inhibitor and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor.
SMILES: CCC[C@H]1[C@H](O1)C
The molecule is an epoxide that is oxirane substituted by a methyl and a propyl group at positions 2 and 3 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
SMILES: C1=NC2=C(NC1=O)NC(=O)NC2=O
The molecule is a member of the class of pteridines that is pteridine in which the hydrogens at positions 2, 4, and 7 have been replaed by hydroxy groups. It is a member of pteridines and a heteroaryl hydroxy compound.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (9R)-9-hydroxydecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#16 and a (9R)-9-hydroxydecanoic acid.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(NCCCC[C@@H](C(=O)O)N)O)O)O)N
The molecule is an L-lysine derivative that is the phosphoramidate obtained by formal condensation of the phosphate group of AMP with the side-chain amino group of L-lysine. It has a role as a Mycoplasma genitalium metabolite. It is a L-lysine derivative, a nucleotide-amino acid and an organic phosphoramidate. It derives from an adenosine 5'-monophosphate.
SMILES: C1COCCN1CC2CN(C(=O)O2)N
The molecule is a member of the class of oxazolidinones that is 3-amino-1,3-oxazolidin-2-one substituted by a morpholin-4-ylmethyl group at position 5. It is the metabolite of furaltadone, a broad-spectrum antibacterial drug which was widely used as an additive in livestock and aquaculture feed. It has a role as a xenobiotic metabolite and a marine xenobiotic metabolite. It is an oxazolidinone and a member of morpholines.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O[C@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
The molecule is a branched decasaccharide consisting of an alpha-D-mannose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue, a beta-D-glucose residue, two further beta-D-mannose residues, a further alpha-D-rhamnose residue and a further beta-D-glucose residue (at the reducing end), connected sequentially by a (1->2) and seven (1->3) linkages, to the mannose residue located three residues from the reducing-end glucose is also connected another alpha-D-mannnose residue via a (1->2) linkage.
SMILES: C1(=C(C(=O)C(=C(C1=O)O)O)O)O
The molecule is a hydroxybenzoquinone in which all four protons of the benzoquinone structure are substituted by hydroxy groups. A systemic keratolytic, it is normally supplied as its hydrate (CHEBI:137471). It has a role as a keratolytic drug.
SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=N)C=C2)C3=CC=C(C=C3)N(C)C.Cl
The molecule is a hydrochloride obtained by combining Methyl violet 2B free base with one equivalent of hydrochloric acid. Used in Gram's stain for the demonstration and primary classification of bacteria as well as to demonstrate amyloid. It has a role as a fluorochrome, a histological dye, an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antineoplastic agent and a mutagen. It contains a Methyl violet 2B(1+).
SMILES: CC(=CCC1=C(C2=C(C=C1O)OC[C@H](C2)C3=C(C=C(C=C3)O)O)OC)C
The molecule is a methoxyisoflavan that is (R)-isoflavan substituted by a methoxy group at position 5, hydroxy groups at positions 7, 2' and 4' and a prenyl group at position 6. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a hydride of a (R)-isoflavan.
SMILES: CCC1=CC(=C2C1=CC=CC(=C2)C(C)C)S(=O)(=O)O
The molecule is a member of the class of azulenes carrying sulfo, ethyl and isopropyl substituents at positions 1, 3 and 7 respectively. Used (in the form of its sodium salt) for treatment of gastric ulcers. It has a role as an anti-ulcer drug and a thromboxane A2 antagonist. It is an arenesulfonic acid and a member of azulenes. It is a conjugate acid of an egualen(1-).
SMILES: CC(=C)C1CCC(=CC1)C=O
The molecule is an aldehyde that is cyclohex-1-ene-1-carbaldehyde substituted by a prop-1-en-2-yl group at position 4. It has a role as a mouse metabolite, a human metabolite and a volatile oil component. It is an olefinic compound and an aldehyde.
SMILES: C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)(C)[C@H]4CC[C@@](O4)(C)[C@H]5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC
The molecule is a polyether antibiotic which affects ion transport and ATPase activity in mitochondria. It is produced by Streptomyces hygroscopicus. It has a role as an antimicrobial agent, an antibacterial agent, a potassium ionophore and a bacterial metabolite.
SMILES: CC1=CC2=C([C@H]([C@H]1O)C(=O)O)C(=O)C3=C(C=CC=C3O2)O
The molecule is a member of the class of xanthones that is 1,2-dihydro-9H-xanthen-9-one substituted by a carboxy group at position 1R, hydroxy groups at positions 2R and 8, and a methyl group at position 3. It has been isolated from the fungus Paecilomyces variotti. It has a role as a fungal metabolite. It is a monocarboxylic acid, a member of phenols, a secondary alcohol and a member of xanthones.
SMILES: C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C
The molecule is a cholanic acid conjugate anion that is the conjugate base of 7-oxoglycolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a 7-oxoglycolithocholic acid.
SMILES: CC1=C(C=CC(=C1)Cl)O[C@H](C)C(=O)O
The molecule is the (R)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the active stereoisomer of the racemic herbicide mecoprop. It has a role as a phenoxy herbicide. It is a conjugate acid of a (R)-2-(4-chloro-2-methylphenoxy)propanoate. It is an enantiomer of a (S)-mecoprop.
SMILES: CC(C(=O)C)C(=O)OCC1=CC=CC=C1
The molecule is a benzyl ester obtained by the formal condensation of the carboxy group of 2-methylacetoacetic acid with the hydroxy group of benzyl alcohol. It is a fatty acid ester, a beta-ketoester, a methyl ketone and a benzyl ester. It derives from a 2-methylacetoacetic acid.
SMILES: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC
The molecule is a macrocycle that is oxyacanthan that is substituted by methoxy groups at positions 6, 6', and 7, methyl groups at positions 2 and 2', and a hydroxy group at the 12' position. It is a macrocycle, a member of isoquinolines, a tertiary amino compound, a member of phenols and a bisbenzylisoquinoline alkaloid. It derives from a hydride of an oxyacanthan.
SMILES: CC(C)C(CCC(C)CC(=O)[O-])O
The molecule is a hydroxy fatty acid anion that is the conjugate base of 6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It derives from an octanoate. It is a conjugate base of a 6-hydroxy-3,7-dimethyloctanoic acid.
SMILES: C1=NC2=C(N1COCCO)N=C(NC2=O)N
The molecule is an oxopurine that is guanine substituted by a (2-hydroxyethoxy)methyl substituent at position 9. Used in the treatment of viral infections. It has a role as an antiviral drug and an antimetabolite. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.
SMILES: C[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)N
The molecule is a tripeptide composed of L-alanine, glycine, L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-serine.
SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C
The molecule is a dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals. It has a role as a central nervous system stimulant, a human xenobiotic metabolite, a human blood serum metabolite and a mouse metabolite.
SMILES: CC1=C([C@]2(CC[C@@H](C([C@@H]2CC1)(C)C)O)C)CCC3=C(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C
The molecule is a triterpenoid that is ethane in which each carbon has been substituted by a (4aS,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl group. It has a role as a plant metabolite. It is a triterpenoid, a secondary alcohol, an olefinic compound and a diol.
SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O
The molecule is a trihydroxyflavone with the hydroxy groups at positions C-5, -7 and -8. It has a role as an antioxidant and a metabolite.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
The molecule is a steroid glucosiduronic acid that is 2-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 2. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, a steroid glucosiduronic acid and a 3-hydroxy steroid. It derives from a 2-hydroxyestrone. It is a conjugate acid of a 2-hydroxyestrone 2-O-(beta-D-glucuronide)(1-).
SMILES: C1=CC(=C(C=C1CC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC(=C(C=C3O)O)O)CO)O)O)O)O
The molecule is a beta-D-glucoside with 2-(2,4,5-trihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 2,3-diacyl-sn-glycerol that has oleoyl and stearoyl as the 2- and 3-acyl groups respectively. It is a 2,3-diacyl-sn-glycerol and a 1-stearoyl-2-oleoylglycerol. It is an enantiomer of a 1-octadecanoyl-2-[(9Z)-octadecenoyl]-sn-glycerol.
SMILES: C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O
The molecule is a branched twelve-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O
The molecule is a mycolate ester formed by esterification of (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid with the 6-OH of D-glucose. It has a role as an antigen. It derives from a D-glucopyranose and a (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid.
SMILES: C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N.Cl
The molecule is a hydrochloride obtained by combining phenazopyridine with one equivalent of hydrochloric acid. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. It has a role as a carcinogenic agent, a local anaesthetic and a non-narcotic analgesic. It contains a phenazopyridine(1+).
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)[O-])N)O
The molecule is an optically active form of tyrosinate having L-configuration. It has a role as a fundamental metabolite. It is a tyrosinate(1-) and a L-alpha-amino acid anion. It is a conjugate base of a L-tyrosine and a L-tyrosine zwitterion. It is a conjugate acid of a L-tyrosinate(2-). It is an enantiomer of a D-tyrosinate(1-).
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
The molecule is a methyluridine having a single methyl substituent at the 5-position on the uracil ring. It has a role as a human metabolite, an Escherichia coli metabolite and an antigen.
SMILES: C[C@@H]1[C@H](OC(=O)[C@H]2[C@@]1(O[C@]3([C@@H]2C4=COC(=CC4=C(C3=O)Cl)/C=C/[C@@H](C)[C@@H](C)O)C)O)C
The molecule is an azaphilone isolated from Chaetomium globosum and has been shown to exhibit inhibitory activity against the brine shrimp (Artemia salina) and Mucor miehei. It has a role as a Chaetomium metabolite. It is a delta-lactone, an azaphilone, an enone, an organic heterotetracyclic compound, an organochlorine compound, a tertiary alcohol and a secondary alcohol.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
The molecule is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-).
SMILES: C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@H](O[C@@H]([C@@H]6O)N7C=NC8=C7C=CC(=C8)O)CO)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[Co]
The molecule is the anion of 5-hydroxybenzimidazolylcob(I)amide, formed by loss of a proton from the phosphate OH group. It is the major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a 5-hydroxybenzimidazolylcob(I)amide.
SMILES: C[NH+]1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC
The molecule is the conjugate acid of salutaridine; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a salutaridine.
SMILES: C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3[C@H](C[C@]2(O1)C)OC(=O)CC(=O)O)(C)C)C)C=C
The molecule is the malonate ester of a labdane diterpenoid. Isolated from the aerial parts of Stemodia foliosa, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a labdane diterpenoid, a cyclic ether and a malonate ester.
SMILES: C1=CC(=CC(=C1)I)[N+](=O)[O-]
The molecule is a C-nitro compound that is nitrobenzene bearing an iodine substituent at C-3. It is a C-nitro compound and an organoiodine compound.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
The molecule is a triacyl-sn-glycerol in which the which the acyl groups at position 1 is specified as hexadecanoyl, while those at positions 2 and 3 are specified as octadecanoyl It has a role as a human blood serum metabolite.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)OC)OC)OC)OC
The molecule is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogens at position 8 and 10 a are replaced by a 2,3,4-tri-O-methyl-alpha-L-rhamnosyl and methyl groups respectively. It has a role as a bacterial metabolite and an antimicrobial agent. It is an alpha-L-rhamnoside, a carboxylic ester, an enol ether, an enone, a monosaccharide derivative, a member of phenols, a tetracenomycin, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.
SMILES: C1=CC=C(C=C1)/C=C/C(=O)NCC(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of N-cinnamoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite. It is a monocarboxylic acid anion and a N-acylglycinate. It is a conjugate base of a N-cinnamoylglycine.
SMILES: CC(=CCC1=C(C=C2C(=C1OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O)OC)C
The molecule is a member of the class of coumarins that is coumarin substituted by methoxy groups at positions 5 and 7, a prenyl group at position 6 and a 2,4-dihydroxyphenyl group at position 3. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a member of coumarins, a member of hydroxyisoflavans and an aromatic ether.
SMILES: CC/C=C\\C(/C=C\\CC(C=C)O)O
The molecule is a glycol that is (5Z,8Z)-1,5,8-undecatriene with the two hydroxy substituents located at positions 3 and 7. It is a glycol, a secondary alcohol and an olefinic compound.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C
The molecule is a fatty acid ester formed between stearic acid and all-trans-retinol. It derives from an all-trans-retinol and an octadecanoic acid.
SMILES: C[C@H]([C@H](C(=O)[O-])[NH3+])O
The molecule is a D-alpha-amino acid zwitterion that is D-allothreonine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-allothreonine.
SMILES: CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)O
The molecule is an HODE (hydroxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (E and Z geometry, respectively) and the hydroxy group is at position 13 (with S-configuration). It has a role as a mouse metabolite, a human xenobiotic metabolite and an antineoplastic agent. It is a conjugate acid of a 13(S)-HODE(1-).
SMILES: C1=CC(=CN=C1)OS(=O)(=O)O
The molecule is a member of the class of pyridines that is 3-hydroxypyridine in which the hydroxy hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a member of pyridines. It derives from a 3-pyridinol. It is a conjugate acid of a 3-hydroxypyridine sulfate(1-).
SMILES: CCCCCC(=O)C1=C(C(=C(C=C1O)O)Cl)[O-]
The molecule is a phenolate anion resulting from the removal of a proton from the phenolic hydroxy group of (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one that is para to the hexanoyl group. It is the major species at pH 7.3. It is a conjugate base of a (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one.
SMILES: [Co]
The molecule is a cobalt group element atom that has atomic number 27. It has a role as a micronutrient. It is a cobalt group element atom and a metal allergen.
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)OC)O
The molecule is a cinnamate ester that is the methyl ester of ferulic acid. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a cinnamate ester, a methyl ester and a member of guaiacols. It derives from a ferulic acid.
SMILES: CCCCCCCCC/C=C(/C(=O)O)\\O
The molecule is a hydroxy monounsaturated fatty acid that is dodec-2-enoic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. A minor tautomer of 2-oxododecanoic acid. It is a 2-hydroxy fatty acid, a hydroxy monounsaturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a 2-hydroxydodec-2-enoate. It is a tautomer of a 2-oxododecanoic acid.
SMILES: CCCCCOC1=CC=CC=C1/C(=C\\SC)/N2C=CN=C2.Cl
The molecule is a hydrochloride resulting from the formal reaction of equimolar amounts of neticonazole and hydrogen chloride. An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan as an antifungal drug for the treatment of superficial skin infections. It has a role as an antifungal drug and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a hydrochloride, an imidazole antifungal drug and a conazole antifungal drug. It contains a neticonazole(1+).
SMILES: CO/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CN4C=CC(=N)N4CCO)C(=O)O
The molecule is a cephalosporin compound having [2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. A 4th generation broad-spectrum cephalosporin. It is a member of 1,3-thiazoles, a member of pyrazoles and a cephalosporin.
SMILES: CCCCCCCC/C=C\\CCCCCCCC#N
The molecule is a fatty nitrile obtained by formal condensation of oleic acid with ammonia. It has a role as a plant metabolite. It is a fatty nitrile and an olefinic compound. It derives from an oleic acid.
SMILES: C[C@H]1[C@@H]2C[C@@]2(C[C@H]1O)C(C)C
The molecule is a thujane monoterpenoid in which which a (1R,4S,5S)-thujane skeleton is substituted at C-3 with a hydroxy group, with the new asymmetric centre at C-3 having R-configuration. It is a thujane monoterpenoid and a secondary alcohol.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)NC(=O)C)CO)O)CO)O)O
The molecule is an amino pentasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl and D-glucopyranose residues joined in sequence by (1->3), (1->3), (1->3) and (1->4) glycosidic bonds. It is an amino pentasaccharide and a member of acetamides. It derives from a beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc.
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@H](CCCCCCC(=O)[O-])O)O
The molecule is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxydecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxydecanedioyl-CoA.
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
The molecule is a brassinosteroid that is ergostan-6-one bearing three additional hydroxy substituents at positions 3alpha, 22R and 23R. It has a role as a plant metabolite. It is a 3alpha-sterol, a 6-oxo steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a brassinosteroid. It derives from a hydride of a 5alpha-campestane.
SMILES: CC(=O)OC/C=C/C1=CC(=C(C=C1)O)OC
The molecule is an acetate ester obtained via formal condensation of the allylic hydroxy function of coniferol with acetic acid. It is an acetate ester, a coniferyl ester and a member of phenols. It derives from a coniferol.
SMILES: COC1=C2C(=C(C3=C1OC=C3)[O-])C=CC(=O)O2
The molecule is a phenolate anion that is the conjugate base of 5-hydroxyxanthotoxin, obtained by deprotonation of the hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 5-hydroxyxanthotoxin.
SMILES: CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified as (1Z)-hexadecenyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid. It is a tautomer of a 1-(1Z-hexadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.