jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)NC1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O
The molecule is a semisynthetic cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It has a role as an antiinfective agent. It is a homodetic cyclic peptide, an echinocandin, a semisynthetic derivative and an antibiotic antifungal drug. It derives from a pneumocandin B0.
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)[14CH3])O)(C)O)C)C)O)(C)O
The molecule is a (14)C-modified compound that is erythromycin A in which one of the methyl groups of the dimethylnitrilo group has a (14)C label. It is used in a breath test to detect liver cytochrome P450 enzyme (CYP3A4) activity in humans. It has a role as a probe. It is an erythromycin, a cyclic ketone and a (14)C-modified compound.
SMILES: CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C2=CC=CC=C2
The molecule is an L-tyrosine derivative that is the ethyl ester of N-benzoyltyrosine. It has a role as a chromogenic compound. It is a L-tyrosine derivative, an ethyl ester, a member of phenols and a member of benzamides.
SMILES: C1=CC(=CC=C1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is an alpha-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a member of nitrobenzenes, a monosaccharide derivative and an alpha-D-glucoside. It derives from a 4-nitrophenol.
SMILES: C[C@H]1CC(=O)O[C@H]1[C@]2(CC(=O)C3=C(O2)C=CC(=C3O)C4=C5C(=C(C=C4C)O)C(=O)C[C@@](O5)(C)[C@H]6[C@@H](CC(=O)O6)O)C
The molecule is a chromanone isolated from the marine derived fungus Monodictys putredinis and exhibits inhibitory activity against P450. It has a role as a metabolite, a P450 inhibitor and an antineoplastic agent. It is a gamma-lactone, a secondary alcohol and a chromanone.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC[C@@H](C(=O)O)N
The molecule is a 2-acyl-sn-glycero-3-phosphoserine in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 2-oleoyl-sn-glycero-3-phosphoserine(1-).
SMILES: CCCCC/C=C\\C/C=C\\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
The molecule is a medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis,cis-dodeca-3,6-dienoic acid. It has a role as a human metabolite and a mouse metabolite. It is a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a cis,cis-dodeca-3,6-dienoic acid and a coenzyme A. It is a conjugate acid of a (3Z,6Z)-dodecadienoyl-CoA(4-).
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC/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 a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA.
SMILES: C1[C@@H](C[NH2+][C@@H]1C(=O)[O-])O
The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group cis-4-hydroxy-L-proline; major species at pH 7.3. It is a tautomer of a cis-4-hydroxy-L-proline.
SMILES: C([C@@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O)O
The molecule is a ketoaldonic acid. It derives from a L-idonic acid and a L-gulonic acid. It is a conjugate acid of a 2-dehydro-L-idonate.
SMILES: COC1=C(C=C2C[C@H]3C4=C(C2=C1)C(=C(C=C4CCN3)O)OC)O
The molecule is an aporphine alkaloid that is noraporphine substituted by hydroxy groups at positions 2 and 9 and methoxy groups at positions 1 and 10. Isolated from Litsea glutinosa and Lindera chunii, exhibits inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of phenols, an aromatic ether and an aporphine alkaloid. It derives from an aporphine.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC
The molecule is a fatty acid methyl ester of linoleic acid. It has been isolated from Neolitsea daibuensis. It has a role as a plant metabolite. It derives from a linoleic acid.
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)O)O)O)O)O)O)O
The molecule is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucopyranoside. It is a glycoside and a glycosylglucose. It derives from an alpha-L-fucose and a beta-D-glucose.
SMILES: CCOC1=CC=CC=C1OCCN[C@@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N
The molecule is a 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (S)-configuration. The enantiomer of tamsulosin. It is a conjugate base of an ent-tamsulosin(1+). It is an enantiomer of a tamsulosin.
SMILES: CC1=CC(=C(N1C2=CN=CC=C2)C)/C=C/3\\C(=O)NC(=S)S3
The molecule is a member of the class of thiazolidinone that is rhodanine in which the two methylene hydrogens have been replaced by a 2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylidene group. A TRPA1 ligand that can be reversibly photoactivated. It has a role as a TRPA1 channel agonist. It is a member of pyrroles, a member of pyridines, an olefinic compound and a thiazolidinone. It derives from a rhodanine.
SMILES: C[C@H](CCCCCCCCCCC(=O)O)O
The molecule is an (omega-1)-hydroxy fatty acid that is tridecanoic acid in which the 12-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a tridecanoic acid.
SMILES: CC1=CN(C(=O)NC1=O)[C@]23C[C@H]2[C@@H]([C@H](C3)O)CO
The molecule is a carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 1-pro-S, 3-pro-S, and 4-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively. It is a pyrimidone, a carbobicyclic compound, a C-glycosyl pyrimidine, a primary alcohol and a secondary alcohol. It derives from a thymine.
SMILES: C1C2=CN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4F)CO
The molecule is an imidazobenzodiazepine that is midazolam in which one of the hydrogens of the methyl group is substituted by a hydroxy group. It is the major metabolite of the anesthetic, midazolam. It has a role as a drug metabolite, a human blood serum metabolite and a human urinary metabolite. It is an imidazobenzodiazepine, an organochlorine compound, a member of monofluorobenzenes and an aromatic primary alcohol. It derives from a midazolam.
SMILES: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C
The molecule is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid, a 3beta-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a polyprenyl phospho oligosaccharide that consists of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).
SMILES: C1=CC=C2C=C(C=CC2=C1)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
The molecule is an alpha-D-glucoside that is alpha-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 2-naphthyl group. It has a role as a chromogenic compound. It is an alpha-D-glucoside and a member of naphthalenes. It derives from a 2-naphthol.
SMILES: CC(=CCC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)C
The molecule is a monohydroxybenzoic acid having the hydroxy group at the 4-position together with a geranyl group at the 3-position. It is a conjugate acid of a 3-geranyl-4-hydroxybenzoate(1-).
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)[O-])/C)/C)/C)/C)/C)/C)C
The molecule is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl component is specified as heptaprenyl. It is a conjugate base of a 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoic acid.
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)O
The molecule is the (S)-enantiomer of 3-phenyllactic acid. It is a (2S)-2-hydroxy monocarboxylic acid and a 3-phenyllactic acid. It is a conjugate acid of a (S)-3-phenyllactate. It is an enantiomer of a (R)-3-phenyllactic acid.
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[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)COC(=O)C)O)NC(=O)C)C)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)OC(=O)C)O)O)O
The molecule is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by addition of acetyl groups to 40% of the O-6 positions of the GlcNAc residue and to either O-3 or O-4 of many of the Rha(III) residues (30% to O-3; 20% to O-4). The structure provided is representative of that in Shigella flexneri serotype Y and shows the most common repeating unit. It has a role as an antigen.
SMILES: C1=CC=C2C(=C1)C(=[NH2+])C=C3C2=NC4=C(O3)C=C(C=C4)N
The molecule is a cationic heterotetracyclic fluorescent dye derived from benzo[a]phenoxazine. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation.
SMILES: CC(C)CCCCCCCCC/C=C\\C(=O)O
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is cis-2-tetradecenoic acid in which one of the hydrogens at position 13 has been replaced by a methyl group. It is an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid and a monounsaturated fatty acid.
SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N
The molecule is an epoxide and metabolite of carbamazepine. It has a role as a marine xenobiotic metabolite, a drug metabolite and an allergen. It is an epoxide, a member of ureas and a dibenzoazepine. It derives from a carbamazepine.
SMILES: C(C(CS(=O)(=O)O)O)O
The molecule is an alkanesulfonic acid obtained by the formal substitution of one of the methyl hydrogens of propane-1,2-diol by a sulfonic acid group. It has a role as a metabolite. It is an alkanesulfonic acid and a member of propane-1,2-diols. It is a conjugate acid of a 3-sulfopropanediol(1-).
SMILES: C1=C(OC(=C1)C(O)O)C=O
The molecule is a member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively. It is a member of furans, an arenecarbaldehyde and an aldehyde hydrate.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[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)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)O)NC(=O)C)O)O)NC(=O)C)CO)O)O
The molecule is a linear amino tetrasaccharide comprised of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->3) and (1->6). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
SMILES: CC(C)[C@H](C(=O)[O-])O
The molecule is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-2-hydroxy-3-methylbutyric acid. The major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxy-3-methylbutyric acid. It is an enantiomer of a (S)-2-hydroxy-3-methylbutyrate.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)N
The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of (15Z)-tetracosenoic acid with ammonia. It derives from a (15Z)-tetracosenoic acid.
SMILES: C[N+]1=CCCC1
The molecule is an organic cation that is 1-pyrroline bearing an N-methyl substituent. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 1-pyrrolinium.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
The molecule is a branched amino trisaccharide that consists of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and an alpha-N-acetylneuraminosyl residue attached at the 6-position. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
SMILES: C1C[C@H](NC1)C(=O)[O-]
The molecule is an optically active form of prolinate having L-configuration. It has a role as a human metabolite. It is a prolinate and a L-alpha-amino acid anion. It is a conjugate base of a L-proline. It is an enantiomer of a D-prolinate.
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[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O)O
The molecule is a glucotriose consisting of two molecules of alpha-D-glucopyranose and a D-glucopyranose moiety joined together in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a nigerose and an alpha-maltose.
SMILES: C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
The molecule is a purine ribonucleoside 5'-triphosphate. It has a role as an antimetabolite, an antifungal agent, an antineoplastic agent and an antiviral agent. It derives from a cordycepin.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are oleoyl [(9Z)-octadec-9-enoyl] and palmitoyl (hexadecanoyl) respectively.
SMILES: CC(C)(C)NC(=O)[C@H]1C[NH2+]CCN1
The molecule is the cation resulting from the protonation of the amino group at the 4 position of (R)-N-tert-butylpiperazine-2-carboxamide. It is a conjugate acid of a (R)-N-tert-butylpiperazine-2-carboxamide.
SMILES: C(C(C1=C(C(=O)C(=O)O1)[O-])O)O
The molecule is conjugate base of dehydroascorbic acid arising from removal of the acidic proton at the C-2 position; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dehydroascorbic acid.
SMILES: C1CCC(CC1)NC(=O)NC2=CC=C(C=C2)I
The molecule is a member of the class of phenylureas that is urea in which a hydrogen attached to one nitrogen is replaced by a cyclohexyl group and a hydrogen attached to the other nitrogen is replaced by a p-iodophenyl group. It is an organoiodine compound and a member of phenylureas.
SMILES: B1(C2=CC=CC=C2C=NN1S(=O)(=O)C3=CC=C(C=C3)C)O
The molecule is a organonitrogen heterocyclic compound consisting of 2,3,1-benzodiazaborinine substituted at positions 1 and 2 by hydroxy and 4-toluenesufonyl groups respectively. It is an organoboron compound, an organonitrogen heterocyclic compound and a sulfonamide.
SMILES: C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](CC7=CC(=O)CC[C@]67C)O)O)C
The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7alpha,12alpha-3-oxochol-4-en-24-oic acid. It derives from a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. It is a conjugate acid of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA(4-).
SMILES: CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31
The molecule is a phenothiazine deriative in which the phenothiazine tricycle has a 3-(dimethylaminopropyl) group at the N-10 position. It has a role as a dopaminergic antagonist, a H1-receptor antagonist, a muscarinic antagonist, a serotonergic antagonist, a phenothiazine antipsychotic drug, an antiemetic and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of phenothiazines and a tertiary amine.
SMILES: C=C1C[C@H]1C[C@@H](C(=O)O)N
The molecule is a non-proteinogenic L-alpha-amino acid and a 2-amino-3-(2-methylenecyclopropyl)propanoic acid. It has a role as a phytotoxin and a plant metabolite.
SMILES: C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O
The molecule is a heparin dodecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin dodecasaccharide, an oligosaccharide sulfate and an amino oligosaccharide.
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N
The molecule is a tripeptide composed of L-leucine, L-aspartic acid and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-aspartic acid and a L-tyrosine.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-dioleoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1,2-dioleoyl-sn-glycerol.
SMILES: CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@@H]([C@H](O4)C)C)O
The molecule is an organic heterotetracyclic compound that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a hydroxy group at position 12, methyl groups at positions 6, 6, 10 and 11 and a propyl group at position 4 (the 10R,11S,12S stereoisomer). Isolated from Calophyllum lanigerum var austrocoriaceum and Calophyllum brasiliense, it exhibits potent activity against HIV-1 reverse transcriptase. It has a role as a HIV-1 reverse transcriptase inhibitor and a plant metabolite. It is an organic heterotetracyclic compound, a delta-lactone, a cyclic ether and a secondary alcohol.
SMILES: C[Se]O
The molecule is an organoselenium compound comprising a methyl and hydroxy group covalently bound to a selenium atom. It has a role as a metabolite and an antioxidant. It is an organoselenium compound and a one-carbon compound.
SMILES: CC1=CC(=O)C2=C(C=C3C=C(C(=C(C3=C2O1)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)OC)O
The molecule is a dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone.
SMILES: C[C@@H]([C@H]([C@H](C(=O)CO)O)O)O
The molecule is a a deoxyketohexose comprising L-tagatose with the hydroxy group at position 6 replaced by hydrogen. It has a role as a human metabolite and an Escherichia coli metabolite.
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[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)CO)CO)CO)O)O)O)O
The molecule is a maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.
SMILES: C[C@H]1C/C=C/C=C\\C[C@H](CCC[C@H](C[C@H](OC(=O)C[C@H]([C@H]([C@@H]([C@H]([C@@H]1O)C)O)C)O)[C@H](C)[C@@H](/C=C(\\C)/C=C/C=C/C=C/C=C/C=C/C[C@@H](/C=C(\\C)/CCC(=O)O)O)O)O)OC
The molecule is a macrolide antibiotic isolated from the culture broth of the myxobacterium Sorangium cellulosum and has been found to be active against Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid and a macrolide antibiotic.
SMILES: CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)OC
The molecule is a phenyl acetate obtained by the formal condensation of the hydroxy group of trans-4-coumaric acid with acetic acid. It is a cinnamate ester and a member of phenyl acetates. It derives from a trans-4-coumaric acid.
SMILES: C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O
The molecule is a monocarboxylic acid that is perfluorinated butyric acid. It has a role as a chromatographic reagent, a xenobiotic and an environmental contaminant. It derives from a butyric acid.
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O
The molecule is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. It derives from an Ins-1-P-Cer(t20:0/2-OH-24:0).
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)([C@@H](C)O)O)N)O
The molecule is a anthracycline antibiotic that is a cardiotoxic metabolite of carminomycin obtained by formal reduction of the carbonyl group. It has a role as a cardiotoxic agent, an antineoplastic agent and a drug metabolite. It is a member of p-quinones, an aminoglycoside antibiotic, an anthracycline antibiotic and a member of tetracenequinones. It derives from a carminomycin. It is a conjugate base of a (13R)-13-dihydrocarminomycin(1+). It derives from a hydride of a tetracene.
SMILES: CC[C@@H]1C(=O)N([C@@H](C(=O)N[C@H](CC(=O)O[C@H](C[C@H](/C=C(/C[C@@H](C(=O)N1)C)\\C)C)C)C2=CC=C(C=C2)O)CC3=C(NC4=CC=CC=C43)Br)C
The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.
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)O)O)O
The molecule is a nucleotide-sugar oxoanion resulting from the removal of both of the hydrogens from the diphosphate group of GDP-beta-L-fucose. It is a conjugate base of a GDP-beta-L-fucose.