mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=C)[C@@H]1CCC(C=C1)(C)OO</smiles> is (4R)-Limonene hydroperoxide where the hydroperoxy group is located at position 1 of the limonene skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of (4R)-limonene. It has a role as an allergen.
The molecule <smiles>C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl</smiles> is a monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position. It has a role as a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen and a non-steroidal anti-inflammatory drug. It is a secondary amino compound, an amino acid, a dichlorobenzene, an aromatic amine and a monocarboxylic acid. It derives from a phenylacetic acid and a diphenylamine. It is a conjugate acid of a diclofenac(1-).
The molecule <smiles>C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)/CO</smiles> is a purine ribonucleoside 5'-diphosphate that is ADP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has a role as a plant metabolite. It is a N-glycosylzeatin, an adenosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It derives from an ADP. It is a conjugate acid of a 9-ribosyl-trans-zeatin 5'-diphosphate(3-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(\C)=C\[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(O)(=O)=O</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with tetracosanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. Its functional parent is alpha,alpha-trehalose. It is also related to or classified as sulfoglycolipid, polyacyl alpha,alpha-trehalose derivative.
The molecule <smiles>C(\CCCCCCCC(=O)O)=C\CCCCCCCC(=O)[H]</smiles> is A monounsaturated fatty acid that is oleic acid in which the terminal methyl group has been oxidised to the corresponding aldehyde. Its functional parent is oleic acid. It is also related to or classified as monounsaturated fatty acid, omega-oxo fatty acid.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an oxonium betaine that is the conjugate base of cyanin, arising from regioselective deprotonation of the 7-hydroxy group. Major structure at pH 7.3. Its functional parent is cyanidin cation. It is also related to or classified as oxonium betaine.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C(=C\\C(=O)O)/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</smiles> is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of mesaconic acid. It has a role as a human metabolite. It derives from a mesaconic acid. It is a conjugate acid of a mesaconyl-CoA(5-).
The molecule <smiles>C1=CC2=C(C=C1Cl)NC(=CC2=O)C(=O)O</smiles> is a quinolinemonocarboxylic acid that is quinaldic acid which is substituted by a hydroxy group at position 4 and by a chlorine at position 7. It is a potent NMDA glutamate receptor antagonist which antagonizes the strychnine-insensitive glycine site of the NMDA receptor. It also prevents neurodegeneration produced by quinolinic acid. It has a role as a neuroprotective agent and a NMDA receptor antagonist. It is an organochlorine compound and a quinolinemonocarboxylic acid.
The molecule <smiles>N[C@@H](CC1=CC=C(F)C=C1)C(O)=O</smiles> is A L-phenylalanine derivative that is L-phenylalanine in which the hydrogen at position 4 on the benzene ring is replaced by a fluoro group.  It is also related to or classified as 4-fluorophenylalanine . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-phenylalanine derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with octanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethylteracos-2-enoic acid. Its functional parent is alpha,alpha-trehalose.   It is also related to or classified as octanoate ester . It is also related to or classified as sulfoglycolipid, polyacyl alpha,alpha-trehalose derivative.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=C[C@H](CC[C@]34C)O)C)O)C(C)C</smiles> is a 3beta-hydroxy steroid that is (3beta)-stigmasta-4,6-diene-3-ol with an additional hydroxy group at position 22 (the 22R stereoisomer). Isolated from the whole plants of Haloxylon recurvum, it exhibits chymotrypsin inhibitory activity. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a 22-hydroxy steroid and a 3beta-hydroxy steroid. It derives from a hydride of a stigmastane.
The molecule <smiles>CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)O</smiles> is a benzoate ester. It derives from an o-orsellinic acid. It is a conjugate acid of an o-orsellinate depsidate(1-).
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O</smiles> is dianion of beta-L-arabinose 1-phosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a beta-L-arabinose 1-phosphate.
The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> is A methyl glycoside derived from a hexasaccharide consisting of three units N-acetyllactosamine coupled in a linear sequence by beta-(1->3') linkages. It is also related to or classified as glucosamine oligosaccharide, methyl glycoside, hexasaccharide derivative.
The molecule <smiles>[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)C)C=C1)c1oc2ccccc2[n+]1C</smiles> is Po-Pro-1. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic iodide salt.
The molecule <smiles>CCCCCCCCCCCCOCC(CO)O</smiles> is an alkylglycerol that is glycerol in which the hydrogen of one of the primary hydroxy groups has been replaced by a dodecyl group. It is an alkylglycerol and a glycol. It derives from a dodecan-1-ol.
The molecule <smiles>OCC[C@H](CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is an optically active form of versiconol having S-configuration. It is a conjugate acid of (S)-versiconol(1-). It is also related to or classified as versiconol .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)CO)CO)O)CO)CO)O)O)O)O)O</smiles> is a linear heptasaccharide derivative comprising a fucose residue linked alpha(1->2) to a chain of three beta(1->3)-linked galactosyl-(1->4)-N-acetylglucosamine units. It has a role as an epitope. It is a heptasaccharide derivative and a glucosamine oligosaccharide.
The molecule <smiles>CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3Cl</smiles> is a 1,4-benzodiazepinone compound having a methyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-chlorophenyl group at the 5-position and a chloro substituent at the 7-position. It has a role as a sedative. It is a 1,4-benzodiazepinone and an organochlorine compound.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-enoic acid. Its functional parent is alpha,alpha-trehalose. It is also related to or classified as sulfoglycolipid, polyacyl alpha,alpha-trehalose derivative.
The molecule <smiles>C1(=C(C=C2C(=C1)[C@@]34[C@@]([NH+](C2)CC3)(CC(CC4)=O)[H])O)OC</smiles> is (4aS,10bR)-oxomaritidine(1+). It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6</smiles> is an oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, D-leucyl, leucyl, arginyl, and N-ethylprolinamide residues joined in sequence. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant (particularly as the acetate salt) for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has a role as an antineoplastic agent, a gonadotropin releasing hormone agonist and an anti-estrogen.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino heptasaccharide comprising alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues connected via (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4) linkages. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>C[C@H](CCC1=CC=C(C=C1)O)NC[C@H](C2=CC=C(C=C2)O)O</smiles> is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which the carbon bearing the hydroxy group has S configuration while the remaining stereocentre has R configuration. It is an enantiomer of a 4-[(1R)-1-hydroxy-2-{[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1O)O)OP(=O)(O)O)O)OP(=O)(O)O)O</smiles> is a myo-inositol bisphosphate. It has a role as a human metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,3-biphosphate(4-).
The molecule <smiles>CNCC(C1=CC(=C(C=C1)O)O)O</smiles> is a catecholamine in which the aminoethyl side-chain is hydroxy-substituted at C-1 and methylated on nitrogen. It has a role as a human metabolite.
The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> is A methyl glycoside that is beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc in which the anomeric hydroxy group is replaced by a beta-methoxy. Its functional parent is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc. It is also related to or classified as glucosamine oligosaccharide, methyl glycoside, tetrasaccharide derivative.
The molecule <smiles>CC(C)c1ccc(C)cc1</smiles> is A monoterpene that is toluene substituted by an isopropyl group at position 4. It has the role of volatile oil component. It has the role of plant metabolite. It has the role of human urinary metabolite.  It is also related to or classified as monoterpene . It is also related to or classified as toluenes.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O)O</smiles> is a (3R)-3-hydroxybutanoic acid oligomer resulting from the formal intermolecular condensation of the hydroxy and carboxy groups of (3R)-3-hydroxybutanoic acid to give a chain in which four units of the monomer are linked together by three ester bonds. It has a role as a fungal metabolite. It derives from a (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid. It is a conjugate acid of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate.
The molecule <smiles>[H]C(=O)C(CCO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is the tricyclic anthraquinone-hydroxyaldehyde form of versicolorone. It is also related to or classified as aldehyde . It is also related to or classified as tetrahydroxyanthraquinone, versiconal.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)[O-]</smiles> is the conjugate base of guanosine 3',5'-cyclic phosphate arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3',5'-cyclic GMP.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CC(/C=C/C=C\\CCCC(=O)[O-])O</smiles> is a HETE anion that is the conjugate base of 9-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-HETE.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. Its functional parent is alpha,alpha-trehalose. It is also related to or classified as sulfoglycolipid, polyacyl alpha,alpha-trehalose derivative.
The molecule <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)OCCS(=O)CCCCC(=O)N(CCNC(=O)CCC(=O)N)CCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC7=CNC=N7)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)N)C(=O)CCCCS(=O)CCO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)C(=O)CCCCS(=O)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)C(=O)CCCCS(=O)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)C(=O)CCCCS(=O)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)CO)O)O)O)O</smiles> is a carbohydrate-functionalised sequence-defined oligo(amidoamine) in which an Asn-Leu-Phe-Gln-Val-Val-His-Asn-Ser-Tyr-Asn-Arg-Pro-Ala-Tyr-Ser-Pro-Gly amino acid sequence is linked via its terminal glycine residue to the amino group at C-1 of a 54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-ylamino chain, to the -NH- groups at positions 3, 14, 25, 36 and 47 of which are also linked alpha-L-rhamnosyl-(1->3)-beta-D-glucosyloxy disaccharide units via 5-(ethylsulfinyl)pentanoyl chains.
The molecule <smiles>Cc1ccccc1I</smiles> is an iodoarene that is 2-methylbenzene substituted by an iodo group at position 1. It is also related to or classified as toluenes, iodoarene.
The molecule <smiles>CC[C@]1(CC(=O)OCC2=C1C=C3C4=NC5=CC=CC=C5C=C4CN3C2=O)O</smiles> is an organic heteropentacyclic compound that is (5R)-5-ethyl-5-hydroxy-8-(quinolin-3-ylmethyl)-1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione in which position 7 of the oxepinopyridine group has been joined to position 2 of the quinoline ring by a single bond. A semisynthetic analogue of camptothecin, it is an inhibitor of topoisomerase I. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an antineoplastic agent. It is an organic heteropentacyclic compound, an epsilon-lactone, an organonitrogen heterocyclic compound and a tertiary alcohol.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)OS(=O)(=O)O</smiles> is an amino disaccharide consisting of 2-O-sulfo-alpha-L-idopyranuronic acid and 2-acetamido-D-galatopyranose residues joined by a (1->3) glycosidic bond. It is an amino disaccharide, an oligosaccharide sulfate, a carbohydrate acid derivative and a member of acetamides. It derives from a N-acetyl-D-galactosamine and a 2-O-sulfo-alpha-L-idopyranuronic acid.
The molecule <smiles>[O-]C(C([C@]([C@@](CO)(O)[H])(O)[H])=O)=O</smiles> is 2-dehydro-D-xylonate. Its functional parent is D-xylonate. It is also related to or classified as ketoaldonate . It is also related to or classified as xylonates.
The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A glycosylmannose consisting of D-mannose having a beta-D-xylosyl residue attached at the 2-position. It is also related to or classified as glycosylmannose.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(C(=O)CCC=3C(O)=CC=CC3)=C(O)C=C2)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{4-hydroxy-3-[3-(2-hydroxyphenyl)propanoyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>N[C@@H]([C@H](O)C([O-])=O)C([O-])=O</smiles> is (3S)-3-hydroxy-L-aspartate(2-). Its functional parent is L-aspartate(2-). It is also related to or classified as C4-dicarboxylate .
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino hexasaccharide consisting of the tetrasaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine having an alpha-N-acetylneuraminyl residue attached at the 3-position of the galactosyl residue at the non-reducing end and an alpha-L-fucosyl residue attached at the 3-position of the N-acetyl-D-glucosaminyl residue at the reducing end. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O</smiles> is a beta-L-fucoside that is beta-L-fucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a beta-L-fucoside and a C-nitro compound. It derives from a 4-nitrophenol.
The molecule <smiles>C([C@H]1[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</smiles> is an alpha-L-arabinofuranoside resulting from the formal condensation of the 6-hydroxy group of beta-D-glucopyranose with the anomeric hydroxy group of alpha-L-arabinofuranose.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C76 mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S)-2,4,6-trimethyltetracos-2-enoic acid. Its functional parent is alpha,alpha-trehalose. It is also related to or classified as sulfoglycolipid, polyacyl alpha,alpha-trehalose derivative.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C(C=CC2O)C=3OC=4C(C(=O)C3)=C(O)C=C(O)C4)CO)[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is Luteolin 3'-xylosyl(1->2)glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[NH3+][C@@H]([C@H](O)C([O-])=O)C([O-])=O</smiles> is conjugate base of (3S)-3-hydroxy-L-aspartic acid. It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=CC=C3)C(O)=CC(O)=C2O</smiles> is 8-Hydroxygalangin 3-methyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1(=C(Cl)C=CC=C1)C(CNC(C)C)O</smiles> is A member of the class of monochlorobenzenes that is chlorobenzene which is substituted by a 1-hydroxy-2-[(propan-2-yl)amino]ethyl group at position 2. It is also related to or classified as ethanolamines, secondary amino compound, monochlorobenzenes.
The molecule <smiles>[H][C@]1(CS[C@@H](C)[C@@H](NC(=O)[C@@H]2CSC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2)C(=O)N2CCC[C@@]2([H])C(=O)NCC(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N\C(=C/C)C(=O)NCC(=O)N[C@@H]1CSC[C@@H]2NC(=O)[C@]([H])(Cc3ccc(O)cc3)NC(=O)[C@@H](CS\C=C/NC2=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O</smiles> is A type A lantibiotic that is a tetracyclic 21-amino-acid peptide which contains meso-lanthionine, 3-methyllanthionine, and S-(2-aminovinyl)-D-cysteine. It is obtained from Staphylococcus epidermidis Tue 3298 and exhibits antibiotic activity against many Gram-positive bacteria. It has the role of metabolite. It has the role of antibacterial agent. It is also related to or classified as macrocycle . It is also related to or classified as type A lantibiotic.
The molecule <smiles>C=C/C=C(/C(=O)O)\\O</smiles> is a 5-carbon, bis-unsaturated, alpha-hydroxy fatty acid metabolite of the proteobacterium substrate 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (HOPDA). It is a 2-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy polyunsaturated fatty acid. It derives from a penta-2,4-dienoic acid. It is a conjugate acid of a 2-hydroxypenta-2,4-dienoate. It is a tautomer of a 2-oxopent-4-enoic acid.