jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by lauric (dodecanoic) acid. It is a triglyceride and a dodecanoate ester.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphing-4-enine, a Cer(d43:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecasphing-4-enine.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O
The molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as linoleoyl. It has a role as a human metabolite. It derives from a linoleic acid. It is a tautomer of a 1-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
SMILES: CCC1=NC=CC(=C1)C(=S)N
The molecule is a thiocarboxamide that is pyridine-4-carbothioamide substituted by an ethyl group at position 2. A prodrug that undergoes metabolic activation by conversion to the corresponding S-oxide. It has a role as an antitubercular agent, an antilipemic drug, a fatty acid synthesis inhibitor, a leprostatic drug and a prodrug. It is a member of pyridines and a thiocarboxamide.
SMILES: C([C@@H](C(=O)O)N)SS(=O)(=O)O
The molecule is an S-substituted L-cysteine where the S-substituent is specified as a sulfo group. It has a role as a plant metabolite and a human metabolite. It is an organic thiosulfate and a S-substituted L-cysteine. It is a conjugate acid of a S-sulfo-L-cysteinate(1-).
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#24. It derives from an oscr#24. It is a conjugate acid of an oscr#24-CoA(4-).
SMILES: CN1C(=C(C2=C1N=CC=C2)/C=C/C(=O)N3CCC4=CC(=C(C=C4C3)OC)OC)C5=CC=CC=C5.Cl
The molecule is a hydrochloride resulting from the reaction of SIS3 free base with 1 mol eq. of hydrogen chloride. It has a role as a Smad3 inhibitor. It contains a SIS3 free base(1+).
SMILES: C1=NC(=C(N1)C[C@@H](C(=O)O)N)I
The molecule is an iodoamino acid that is L-histidine derivative in which the imidazole ring is substituted by iodine at position 5. It is an iodoamino acid, a non-proteinogenic L-alpha-amino acid and a L-histidine derivative.
SMILES: C(CSC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])O)O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
The molecule is an organic sodium salt that is the octasodium salt of sugammadex. Used for reversal of neuromuscular blockade induced by rocuronium and vecuronium in adults undergoing surgery. It has a role as a neuromuscular agent. It contains a sugammadex(8-).
SMILES: COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O
The molecule is the (-)-enantiomer of medicarpin. It has a role as a plant metabolite. It is an enantiomer of a (+)-medicarpin.
SMILES: CCCCCCCC/C=C\\CCCCCCC[C@H](CC(=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
The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z)-3-hydroxyicosenoic acid It is a (R)-3-hydroxyacyl-CoA, a long-chain fatty acyl-CoA, a 3-hydroxy fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,11Z)-3-hydroxyicosenoyl-CoA(4-).
SMILES: O=[Os](=O)(=O)=O
The molecule is an osmium coordination entity consisting of four oxygen atoms bound to a central osmium atom via covalent double bonds. It has a role as an oxidising agent, a poison, a fixative and a histological dye.
SMILES: C[C@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/C)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@H]([C@H](O2)C)C)OC(=O)/C=C/C(=O)O)O)O)OC)/C
The molecule is a macrolide consisting resulting from the formal lactonisation of the carboxy group of (2E,4E,6R,7S,8S,10E,12E,14S,15R,16S,17R,18S)-18-[(2R,4R,5S,6R)-4-{[(2E)-3-carboxyprop-2-enoyl]oxy}-2-hydroxy-5,6-dimethyltetrahydro-2H-pyran-2-yl]-7,15,17-trihydroxy-14-methoxy-2,4,6,8,10,16-hexamethylnonadeca-2,4,10,12-tetraenoic acid with the hydroxy group at position 15. It is active against SV40 tumour cells, and inhibits the growth of solid tumour-derived cell lines such as DLD-1 human colon cancer cells with increased cells in G1 and S phases. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a macrolide, a cyclic hemiketal, a member of oxanes, a secondary alcohol, an enoate ester, an alpha,beta-unsaturated monocarboxylic acid and an ether.
SMILES: C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O
The molecule is a beta-D-glucoside compound having a phosphate group at the 6-position and a 4-hydroxyphenyl substituent at the 1-position. It has a role as an Escherichia coli metabolite. It derives from a hydroquinone O-beta-D-glucopyranoside, a D-glucopyranose 6-phosphate and a D-glucose 6-phosphate. It is a conjugate acid of an arbutin 6-phosphate(2-).
SMILES: C1CNCCN1.C(CCC(=O)O)CC(=O)O
The molecule is a piperazinium salt obtained by combining equimolar amounts of piperazine and adipic acid. It has a role as an anthelminthic drug and an antinematodal drug. It contains an adipate(2-) and a piperazinium(2+).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)CO)O)O
The molecule is an amino oligosaccharide that is a dodecasaccharide derivative consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is an amino oligosaccharide and a glucosamine oligosaccharide.
SMILES: C([NH3+])P(=O)([O-])[O-]
The molecule is an organophosphate oxoanion that is the conjugate base of aminomethylphosphonic acid, obtained by deprotonation of the phosphonic acid group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an (aminomethyl)phosphonic acid.
SMILES: CC[C@H](C)/C=C(\\C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)C)C2=CO1)C)Cl
The molecule is an azaphilone that is 6,6a-dihydro-8H-furo[2,3-h]isochromen-6,8(6aH)-dione substituted by an acetyl group at position 9, a chloro group a position 5, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 3 and a methyl group at position 6a. Isolated from Chaetomium cupreum, it exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an enone, a methyl ketone, an organic heterotricyclic compound and an organochlorine compound.
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)NC(=O)C)O)NC(=O)C
The molecule is a GDP-hexose having 2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose as the hexose component. It has a role as a bacterial metabolite. It derives from a bacillosamine. It is a conjugate acid of a GDP-N,N'-diacetylbacillosamine(2-).
SMILES: C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O
The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 5-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a 4-coumaric acid.
SMILES: CN(C)C[C@@H]1CCCC[C@]1(C2=CC(=CC=C2)OC)O.Cl
The molecule is a hydrochloride resulting from the reaction of (S,S)-tramadol with 1 molar equivalent of hydrogen chloride; the (S,S)-enantiomer of the racemic opioid analgesic tramadol hydrochloride, it exhibits ten-fold lower analgesic potency than the (R,R)-enantiomer. It has a role as a delta-opioid receptor agonist, a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an adrenergic uptake inhibitor, an antitussive, a capsaicin receptor antagonist, a muscarinic antagonist, a NMDA receptor antagonist, an opioid analgesic, a serotonergic antagonist and a serotonin uptake inhibitor. It contains a (S,S)-tramadol(1+). It is an enantiomer of a (R,R)-tramadol hydrochloride.
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)NC(=O)C)O)CO)O)O)O
The molecule is an amino disaccharide consisting of an alpha-L-fucosyl residue attached to N-acetyl-beta-Dglucosamine by a (1->4)-glycosidic linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)/C=C/C6=CC(=C(C(=C6)OC)OC)OC
The molecule is a methyl ester, an organic heteropentacyclic compound and an indole alkaloid. It has a role as an antihypertensive agent. It derives from a hydride of a yohimban.
SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O
The molecule is a myricetin O-glucoside that is myricetin with a alpha-L-glucosyl residue attached at position 3. It has a role as a metabolite. It is an alpha-L-glucoside, a monosaccharide derivative, a myricetin O-glucoside and a pentahydroxyflavone. It derives from an alpha-L-glucose.
SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Fe]
The molecule is an iron chelate resulting from the combination of iron(3+) and citrate(3-). It has a role as an anti-anaemic agent and a nutraceutical. It contains a citrate(3-) and an iron(3+).
SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)F)OC
The molecule is a mixture comprising approximately equal amounts of (E)- and (Z)-fluomorph. It is used as an agrochemical fungicide for the control oomcyetes such as downey mildew on vegetables and grapes. It has a role as an antifungal agrochemical. It is a mixture and a morpholine fungicide. It contains a (Z)-flumorph and an (E)-flumorph.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCOCC(=O)COP(=O)(O)O
The molecule is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as (9Z,12Z,15Z)-octadecatrienyl. It is a conjugate acid of a 1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate(2-).
SMILES: CCC(C)CCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O
The molecule is a cationic sphingoid obtained by the protonation of the amino group of 14-methylhexadecasphingosine; major species at pH 7.3. It is a conjugate acid of a 14-methylhexadecasphingosine.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\CCCCCCCC
The molecule is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (6Z,9Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a (6Z,9Z)-octadecadienoic acid and an octadecanoic acid.
SMILES: CN1C=NC=C1CC(C(=O)[O-])[NH3+]
The molecule is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-methylhistidine; major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 3-methylhistidine.
SMILES: CC1(CC(C(=O)O1)CCOS(=O)(=O)C2=CC=CC=C2)C
The molecule is a butan-4-olide having a 2-(phenylsulfonyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a benzenesulfonate ester.
SMILES: C1=CC(=C(C(=C1)O)O)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
The molecule is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It has a role as an Escherichia coli metabolite. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 2,3-dihydroxybenzoyl 5'-adenylate(1-).
SMILES: C1=C(C2=C(N1)N=C(NC2=O)N)C(=O)[O-]
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of 7-carboxy-7-deazaguanine. The major form of 7-carboxy-7-deazaguanine at pH 7.3. It is a conjugate base of a 7-carboxy-7-deazaguanine.
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)NCCCCNCCCN)NC(=O)C2C(O2)C(=O)O)O
The molecule is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{4-[(3-aminopropyl)amino]butyl}-L-tyrosinamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52B acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2); IC50 values are 200 nM, 10 nM, and 7 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as a metabolite, an antimicrobial agent, a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor and an EC 3.4.22.2 (papain) inhibitor. It is an epoxide, a monocarboxylic acid, a member of phenols, a primary amino compound and a secondary amino compound.
SMILES: C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
The molecule is a 7-hydroxyflavonol with additional hydroxy groups at positions 3 and 5 respectively; a growth inhibitor of breast tumor cells. It has a role as an antimicrobial agent, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a trihydroxyflavone and a 7-hydroxyflavonol.
SMILES: C1=CC(=C(C=C1OC2=C(C=C(C=C2)Br)Br)Br)Br
The molecule is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 3', and 4' positions have been replaced by bromines.
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)O)O
The molecule is a nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-kanosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of an UDP-alpha-D-kanosamine.
SMILES: CC(=O)CCC[C@@H](C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O
The molecule is a hydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1-hydroxy-5-oxohexyl substituent at position 2 (the S-enantiomer). It has a role as a metabolite. It is a polyketide, a polyphenol, a tetrahydroxyanthraquinone and a methyl ketone. It is a conjugate acid of a (S)-5'-oxoaverantin(1-).
SMILES: COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O
The molecule is an organic heteropentacyclic compound 6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinoline bering additional hydroxy and methoxy substituents at positions 10 and 11 respectively. It has a role as an apoptosis inducer, a plant metabolite, a topoisomerase inhibitor, an antifungal agent, an antibacterial agent, an antineoplastic agent and a platelet aggregation inhibitor. It is an organic heteropentacyclic compound, an aromatic ether, a secondary amino compound, a member of phenols and an aporphine alkaloid.
SMILES: C(C(C(=O)O)N)SSCC(C(=O)O)N
The molecule is a sulfur-containing amino acid obtained by the oxidation of two cysteine molecules which are then linked via a disulfide bond. It has a role as a human metabolite and a mouse metabolite. It is an organic disulfide, a sulfur-containing amino acid and a cysteine derivative. It is a tautomer of a cystine zwitterion.
SMILES: CCCCCCCC/C=C\\CCCCCCC/C=C/C(=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
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z)-icosadienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z)-icosadienoyl-CoA(4-).
SMILES: CC1(C2CC(C1(C(=O)C2)C)O)C
The molecule is a cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 6. It is a bornane monoterpenoid and a cyclic monoterpene ketone. It derives from a camphor.
SMILES: CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C
The molecule is a member of the class of benzimidazoles used widely in the treatment of hypertension. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a xenobiotic and an environmental contaminant. It is a member of biphenyls, a member of benzimidazoles and a carboxybiphenyl.
SMILES: C/C/1=C\\CCC(/C=C/C(CC1)C(C)C)(C)O
The molecule is a germacrane sesquiterpenoid that is germacrene D in which the exocyclic double bond has undergone formal addition of water to afford the corresponding tertiary alcohol. It has a role as a volatile oil component and a plant metabolite. It is a germacrane sesquiterpenoid, a tertiary allylic alcohol, an alicyclic compound and an olefinic compound.
SMILES: C[N+]1(CCCCC1C(=O)[O-])C
The molecule is an ammonium betaine that is pipecolic acid zwitterion with methyl groups substituted for the two hydrogens at the nitrogen. It is found in in fruits, seeds, and leaves of orange, lemon, and bergamot. It has a role as a plant metabolite.
SMILES: CC1(CCC2=C(O1)C=CC3=C2OC4=C3C(=O)OC5=C4C=CC(=C5)O)C
The molecule is a member of the class of coumestans that is coumestan substituted by a hydroxy group at position 3 and a 2,2-dimethylpyran group across positions 9 and 10. It has a role as a plant metabolite. It is a member of coumestans, a member of phenols and a delta-lactone. It derives from a coumestan.
SMILES: C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)C
The molecule is a tetrapeptide obtained by formal condensation of the C-terminal carboxy group of Ac-Tyr-Val-Ala-Asp with the amino group of 7-amino-4-trifluoromethylcoumarin. It has a role as a protease inhibitor. It is a tetrapeptide, a member of acetamides, a member of coumarins and an organofluorine compound. It derives from a 7-amino-4-(trifluoromethyl)coumarin.
SMILES: C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@]4([C@H](O3)[C@H]([C@@H]([C@]5(O4)CCCO5)C)C)O)O)C)O[C@H]6COC(O[C@@H]6C1)CC(=O)O
The molecule is a polycyclic ether comprising a linear sequence of sequence of five trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has a role as a hapten. It is a polycyclic ether and a cyclic acetal.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)O
The molecule is d-Glucosylsphingosine in which the anomeric configuration of the glucosyl moiety is beta. It is a D-glucosylsphingosine and a beta-D-glucoside. It is a conjugate base of a beta-D-glucosylsphingosine(1+).
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
The molecule is a anionic ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base or at C-2 or C-3 of the very-long-chain fatty acid. Major species at pH 7.3 It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 44:0(1-). It is a conjugate base of an Ins-1-P-Cer(d18:0/26:0).
SMILES: C1[C@H]([C@H](OC2=C1C(=CC(=C2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)O)O
The molecule is a gallate ester resulting from the formal condensation of gallic acid with 5-hydroxy group of (-)-epicatechin. Isolated from Orostachys japonica, it acts as an inhibitor of the enzyme mu-calpain (EC 3.4.22.52). It has a role as an EC 3.4.22.52 (calpain-1) inhibitor and a plant metabolite. It is a catechin and a gallate ester. It derives from a (-)-epicatechin.
SMILES: C1CCC(CC1)C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of cyclohexanecarboxylic acid. It is a conjugate base of a cyclohexanecarboxylic acid.
SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O
The molecule is an organosulfonate oxoanion obtained by deprotonation of the four sulfo groups of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid). It is a conjugate base of an Evans blue free acid.
SMILES: C1=CC(=C(C=C1C[C@@H](C(=O)[O-])[NH3+])I)O
The molecule is zwitterionic form of 3-iodo-L-tyrosine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is a tautomer of a 3-iodo-L-tyrosine.
SMILES: C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C
The molecule is a polypeptide compound composed of ten natural and non-natural amino acid resiudes in a linear sequence. It has a role as a hormone antagonist and an antineoplastic agent.
SMILES: CCN(CC)/[N+](=N/O)/[O-]
The molecule is a nitroso compound that is triazane in which the the nitrogen at position 1 is substituted by two ethyl groups, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group. It has a role as a nitric oxide donor. It is a nitroso compound and a tertiary amino compound. It is a conjugate acid of a NONOate(1-).
SMILES: C1C(=O)N=C(S1)C2=NC3=C(S2)C=C(C=C3)O
The molecule is a Photinus luciferin. It has a role as a member of oxidized luciferins. It is a conjugate acid of an oxidized Photinus luciferin(1-).
SMILES: C(CC(=O)[O-])C(=O)O
The molecule is a dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxy groups of succinic acid. It has a role as a fundamental metabolite. It is a dicarboxylic acid monoanion and a succinate. It is a conjugate base of a succinic acid. It is a conjugate acid of a succinate(2-).
SMILES: C(CCN)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O
The molecule is a beta-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucosyl, alpha-D-glucosyl, beta-D-glucuronosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is a beta-D-glucoside and a tetrasaccharide derivative.
SMILES: C(CCCCC(=O)O)CCCCC(=O)O
The molecule is an alpha,omega-dicarboxylic acid that is nonane with two carboxylic acid groups at positions C-1 and C-9. It has a role as a metabolite. It is a conjugate acid of an undecanedioic acid anion.
SMILES: C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\\CNC3=C(C(=O)C3=O)N
The molecule is an aromtic ether that is 4-(piperidin-1-ylmethyl)pyridin-2-ol in which the hydroxy group has been substituted by a {(2Z)-4-[(2-amino-3,4-dioxocyclobut-1-en-1-yl)amino]but-2-en-1-yl}oxy group. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It has a role as a H2-receptor antagonist and an anti-ulcer drug. It is a member of piperidines, a member of pyridines, an aromatic ether, a member of cyclobutenones, an olefinic compound, a primary amino compound and a secondary amino compound. It is a conjugate base of a pibutidine(1+).