mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)CO)O)O</smiles> is a carbohydrate acid derivative that consists of D-glucuronic acid having an N-acetyl-alpha-D-glucosaminyl residue attached at position 4. An intermediate glycan in the degradation of heparan sulfate. It is a carbohydrate acid derivative, an amino disaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1C)C(=O)OC</smiles> is the carboxamide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-3-methyl-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid. It has the role of opioid analgesic. It has the role of mu-opioid receptor agonist. It is also related to or classified as tertiary carboxamide . It is also related to or classified as methyl ester . It is also related to or classified as piperidines, tertiary amino compound.
The molecule <smiles>NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O</smiles> is A butirosin that consists of neamine in which is substituted at position 2 by a beta-D-xylofuranosyl and at position 4 by an (S)-2-hydroxy-4-aminobutyryl group. It has the role of antimicrobial agent. Its functional parent is neamine. It is also related to or classified as butirosin.
The molecule <smiles>CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)O)C)CC(=O)OC)C</smiles> is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tetracyclic triterpenoid and a methyl ester.
The molecule <smiles>C1=CC=C(C=C1)C2(CC2)\N=C(\C=3C=4C=CC(=CC4N=C(C=5C=CC=C(C5)C(F)(F)F)C3CN6CCC(CC6)N7CCCCC7)Br)/O</smiles> is GSK2193874. It has the role of antagonist. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC[C@@H](C)[C@H]1C(=O)N/C=C/S[C@H](C2C(=O)NC(=C)C(=O)N[C@H](C(=O)N[C@@H](CS[C@H]([C@H](C(=O)N[C@H](C(=O)N2)CC(C)C)NC(=O)[C@@H]3CS[C@H]([C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N3)C(C)C)CC(C)C)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]6[C@@H](SC[C@@H](C(=O)N6)N)C)C)C)C(=O)N1)CCC(=O)O)C</smiles> is a type-B lantibiotic containing 3-methyllanthionine and S-(2-aminovinyl)-3-methylcysteine residues and four intra-chain thioether bridges. It is obtained from Bacillus sp. HIL Y-85,54728 and is active in vivo against methicillin-resistant Staphylococcus aureus (MRSA). It has a role as a metabolite and an antibacterial agent. It is a type B lantibiotic and a macrocycle. It is a tautomer of a mersacidin zwitterion.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[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](O)[C@H]3O)[C@H]2O)[C@H]1O</smiles> is A glycoside formed by successive (1->3) linkage of galactose, glucose, rhamnose and ribitol moieties. It has the role of hapten. Its functional parent is ribitol. It is also related to or classified as glycoside . It is also related to or classified as tetrasaccharide .
The molecule <smiles>NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O</smiles> is A butirosin that consists of neamine in which is substituted at position 2 by a beta-D-ribofuranosyl and at position 4 by an (S)-2-hydroxy-4-aminobutyryl group. It has the role of antimicrobial agent. Its functional parent is neamine. It is also related to or classified as butirosin.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC/C=C/C(=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</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#33-CoA; major species at pH 7.3. It is a conjugate base of an oscr#33-CoA.
The molecule <smiles>C1C=C[C@H]2[C@@H]1C(NC3=C2C=C(C=C3F)F)C4=CN=CC=C4</smiles> is a diastereoisomeric mixture comprising racemic cis- and racemic trans-goglioside A in a 10:1 ratio. It is a potent and rapidly reversible GBF1 (Golgi-specific brefeldin A-resistance guanine nucleotide exchange factor 1) inhibitor. The (3aS,4R,9bR) isomer is the most active (see Bioorg. Med. Chem. Lett., 2012, 22, 5177-5181). It has a role as a cis-Golgi ArfGEF GBF inhibitor. It contains a cis-golgicide A and a trans-golgicide A.
The molecule <smiles>CC(=CCC1=C2C(=CC(=C1)C(=O)O)[C@@H]([C@H](O2)C(C)(C)O)O)C</smiles> is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxy group at position 3, a hydroxyisopropyl group at position 2, a carboxy group at position 5 and a prenyl group at position 7 (the 2S,3S stereoisomer). Isolated from the rhizomes of Atractylodes lancea, it exhibits cytotoxicity against cancer cell lines HCT-116 and MKN-45. It has a role as a metabolite and an antineoplastic agent. It is a member of 1-benzofurans, a hydroxy monocarboxylic acid, a secondary alcohol and a tertiary alcohol.
The molecule <smiles>CCC(=O)N(C1CCN(CCc2ccccc2)CC1C)c1ccccc1</smiles> is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 3-methyl-N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has the role of opioid analgesic. It has the role of sedative. It has the role of mu-opioid receptor agonist.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as piperidines.
The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](NC(=O)[C@@H](O)CCNC(=O)CC[C@H](N)C(O)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is A butirosin that is butirosin B in which a gamma-L-glutamyl is attached to the amino group of the (S)-4-amino-2-hydroxybutyrate side-chain. It has the role of antimicrobial agent. Its functional parent is neamine. It is also related to or classified as butirosin.
The molecule <smiles>C([C@@H](C(=O)[O-])N=C(N)N)C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of N-amidino-L-aspartic acid. It is a dicarboxylic acid dianion and a member of guanidines. It derives from a L-aspartate(2-). It is a conjugate base of a N-amidino-L-aspartic acid.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C(=O)CO</smiles> is an aromatic ketone that is 2-hydroxy-1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It is a phytoalexin isolated from the papaya fruit and exhibits antifungal activity. It has a role as a phytoalexin, an antifungal agent and a plant metabolite. It is a dimethoxybenzene, a member of phenols, an aromatic ketone, a primary alcohol and a primary alpha-hydroxy ketone.
The molecule <smiles>C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O</smiles> is A gamma-glutamylalanine obtained by formal condensation of the gamma-carboxy group of L-glutamic acid with the amino group of L-alanine. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It is a conjugate acid of gamma-Glu-Ala(1-). It is also related to or classified as gamma-glutamylalanine .
The molecule <smiles>C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2</smiles> is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, a plant metabolite and an anti-inflammatory agent. It is a cyclic ketone, a sesquiterpene lactone, a gamma-lactone and an organic heterotricyclic compound.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is A glycoside comprising glucose in (1->3) linkage with rhamnose, in turn linked (1->3) to D-ribitol. It has the role of hapten. Its functional parent is ribitol. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide compound having a hexadecanoyl group attached to the nitrogen atom. It is also related to or classified as N-palmitoyl-sphingoid base . It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>CCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC</smiles> is an organic phosphonate that is the tetraethyl ester of [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl]bis(phosphonic acid). It has a role as a pregnane X receptor agonist. It is a member of phenols and an organic phosphonate.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O</smiles> is a glycosylglucose consisting of two glucose units linked via a beta(1->4) bond. It has a role as a plant metabolite.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCS(=O)(=O)O</smiles> is a fatty acid-taurine conjugate derived from oleic acid. It has a role as a human blood serum metabolite, an apoptosis inducer and an antineoplastic agent. It derives from an oleic acid. It is a conjugate acid of a N-oleoyltaurine(1-).
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 3-position. It has the role of hapten. Its functional parent is ribitol. It is also related to or classified as alpha-L-rhamnoside .
The molecule <smiles>CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)OC</smiles> is a benzoate ester obtained by the fromal condensation of the carboxy group of onosmin A with methanol. Isolated from Onosma hispida, it exhibits inhibitory activity against lipoxygenase. It has a role as a metabolite and a lipoxygenase inhibitor. It is a secondary amino compound and a benzoate ester. It derives from an onosmin A.
The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=COC(=C8)[O-])O)C)C)C)C)O)O</smiles> is an organic anion that is the conjugate base of digitoxin resulting from the deprotonation of furanone moiety; major species at pH 7.3. It is a conjugate base of a digitoxin.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A linear tetrasaccharide consisting of two adjacent D-galactose residues and two adjacent beta-D-glucose residues (one at the reducing end) joined by (1->4) linkages. It is also related to or classified as tetrasaccharide .
The molecule <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)C[C@@]12C</smiles> is A  hopanoid that is hopane substituted by hydroxy groups at positions 6 and 22 (the (6alpha)-stereoisomer). It has been isolated from the fungi Aschersonia and Hypocrella. It has the role of fungal metabolite. It is also related to or classified as diol .  It is also related to or classified as hopanoid . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A trisaccharide consisting of two alpha-D-galactose residues and a beta-D-glucose at the reducing end in a linear sequence and joined by (1->4) linkages. It is also related to or classified as trisaccharide.
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)[O-])C</smiles> is a penicillinate anion. It is a conjugate base of a 6-aminopenicillanic acid zwitterion. It is a conjugate acid of a 6-aminopenicillanic acid.
The molecule <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@H](O)[C@@]12C</smiles> is A  hopanoid that is hopane substituted by hydroxy groups at positions 6, 7 and 22 (the 6beta,7beta-stereoisomer). It has been isolated from Conoideocrella tenuis. It has the role of fungal metabolite.   It is also related to or classified as hopanoid . It is also related to or classified as pentacyclic triterpenoid, triol.
The molecule <smiles>[O-]C(=O)C1=NCCCC1</smiles> is A piperidinecarboxylate that is the conjugate base of 1-piperideine-2-carboxylic acid. It has the role of human metabolite. It is also related to or classified as piperidinecarboxylate.
The molecule <smiles>C12=CC=C(C=C1CC[C@@]3([C@@]2(CC[C@]4([C@]3([C@H]([C@H]([C@@H]4O)O)O)[H])C)[H])[H])O</smiles> is A 3-hydroxy steroid that is 17beta-estradiol which has been substituted at the 15alpha and 16alpha positions by two additional hydroxy groups. It is a natural estrogen produced exclusively during pregnancy by the fetal liver. It has the role of oral contraceptive. It has the role of estrogen. It has the role of estrogen receptor agonist. It has the role of human xenobiotic metabolite. It has the role of human metabolite. It is also related to or classified as 16alpha-hydroxy steroid .  It is also related to or classified as 17beta-hydroxy steroid .  It is also related to or classified as 15alpha-hydroxy steroid . It is also related to or classified as steroid hormone, 3-hydroxy steroid.
The molecule <smiles>CCCC/C=C\\CCCCCCCC(=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 unsaturated fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-myristoleic acid. It derives from a myristoleic acid. It is a conjugate acid of a (9Z)-myristoleoyl-CoA(4-).
The molecule <smiles>OCCC1=C(NC2=CC=CC=C21)S(O)(=O)=O</smiles> is an indolyl alcohol that is tryptophol which is substituted by a sulfo group at position 2. It has the role of plant metabolite. Its functional parent is tryptophol. It is also related to or classified as organosulfonic acid . It is also related to or classified as indolyl alcohol.
The molecule <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(CO)[C@@H]2C[C@@H](O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)C[C@@]12C</smiles> is A  hopanoid that is hopane substituted by hydroxy groups at positions 6, 11, 22 and 27 respectively (the  6beta,11alpha-stereoisomer). It has been isolated from the mycelium of Conoideocrella tenuis. It has the role of fungal metabolite.   It is also related to or classified as hopanoid . It is also related to or classified as pentacyclic triterpenoid, tetrol.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)CCC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C</smiles> is A naphthofuran obtained by selective hydrogenation of the 1,2-position of alpha-santonin. Its functional parent is alpha-santonin. It is also related to or classified as naphthofuran.
The molecule <smiles>C=1(C[C@@]2([C@]3([NH+](CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])CC)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-vincadifformine. The major species at pH 7.3. It is a conjugate acid of (+)-vincadifformine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>B(O)([O-])[O-]</smiles> is a borate ion. It is a conjugate base of a dihydrogenborate. It is a conjugate acid of a borate.
The molecule <smiles>C1CNC(SCC2=NC(=NO2)C3=CC=C(C=C3)Cl)=N1</smiles> is 3-(4-Chlorophenyl)-5-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazole. It has the role of anticoronaviral agent. It is also related to or classified as ring assembly, oxadiazole.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H]([C@@H](O)COP(O)(=O)OCCN)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[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]1O</smiles> is an oligosaccharide phosphate that is a branched nonasaccharide corresponding to the core oligosaccharide of N. meningitis L2 type. It is also related to or classified as oligosaccharide phosphate.
The molecule <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C=O)[C@@H]2C[C@@H](O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)C[C@@]12C</smiles> is A  hopanoid that is hopan-27-al substituted by hydroxy groups at positions 6, 11 and 22 (the 6beta,11alpha-stereoisomer). It has been isolated from Conoideocrella tenuis. It has the role of fungal metabolite. It is also related to or classified as aldehyde .   It is also related to or classified as hopanoid . It is also related to or classified as pentacyclic triterpenoid, triol.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1(C[C@]2([C@@]3(N(CCC2)CC[C@]43C5=C(NC41)C=CC=C5)[H])CC)C(=O)OC</smiles> is an aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted at position 3 by a methoxycarbonyl group. A natural product found in several species in the Apocynaceae (dogbane) family, including Alstonia spatulata. It has the role of antiplasmodial drug. It has the role of plant metabolite.  It is also related to or classified as methyl ester . It is also related to or classified as Aspidosperma alkaloid, organonitrogen heterocyclic compound, organic heteropentacyclic compound, secondary amino compound, tertiary amino compound.
The molecule <smiles>C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@H]1OC(=O)C)C</smiles> is an ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by methyl groups at the 6 and 8beta positions, and by an acetoxy group at the 9beta position. It has a role as a metabolite. It is an acetate ester and an ergot alkaloid. It is a conjugate base of a fumigaclavine A(1+). It derives from a hydride of an ergoline.
The molecule <smiles>O[C@@H]([C@H](O)[C@H](O)C(O)=O)[C@H](O)C(O)=O</smiles> is the D-enantiomer of mannaric acid. It is a conjugate acid of D-mannarate(1-). It is also related to or classified as mannaric acid.
The molecule <smiles>C=1C=C(C=CC1OC(C(=C(Cl)Cl)Cl)=O)S(C=2C=CC(OC(C(=C(Cl)Cl)Cl)=O)=CC2)(=O)=O</smiles> is 4-({4-[(2,3,3-Trichloroacryloyl)oxy]phenyl}sulfonyl)phenyl 2,3,3-trichloroacrylate. It has the role of anticoronaviral agent. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>COC(=O)[C@@H](Cc1ccc(OC\C=C(/C)CO)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](O)Cc1ccccc1</smiles> is Conoideocrellide D. It has the role of metabolite. It is also related to or classified as peptide .
The molecule <smiles>C=1(C[C@]2([C@@]3([NH+](CCC2)CC[C@]43C5=C(NC41)C=CC=C5)[H])CC)C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-vincadifformine. The major species at pH 7.3. It is a conjugate acid of (-)-vincadifformine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CSCC[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCCCN)N</smiles> is a tetrapeptide composed of L-lysine and three L-methionine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine and a L-methionine.
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)C(=O)NC(C)C</smiles> is 1-[[(3R,9R,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)[C@@H](Cc1ccc(OCC=C(C)C)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](O)Cc1ccccc1</smiles> is Conoideocrellide C. It has the role of metabolite. It is also related to or classified as peptide .
The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(C(C=[N+](CC4)CCC32)CC)[H])(C(=O)OC)COC(C)=O</smiles> is an organic cation which is an intermediate in the biosynthetic pathway leading to the synthesis of the monoterpenoid indole alkaloids, catharanthine and tabersonine. It is also related to or classified as methyl ester .   It is also related to or classified as acetate ester . It is also related to or classified as organic cation, organic heterotetracyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>C(CCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCCO</smiles> is an omega-hydroxy fatty acid that is the 30-hydroxy derivative of triacontanoic acid. It is a straight-chain fatty acid and an omega-hydroxy-ultra-long-chain fatty acid. It derives from a triacontanoic acid. It is a conjugate acid of an omega-hydroxytriacontanoate.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched tetrasaccharide consisting of three L-glycero-alpha-D-manno-heptosyl residues (one at the reducing end) and a single beta-D-glucosyl residue. It is also related to or classified as tetrasaccharide .
The molecule <smiles>C[C@H](NC(=O)[C@@H](O)Cc1ccccc1)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(OCC=C(C)C)cc1)C(O)=O</smiles> is Conoideocrellide B. It has the role of metabolite. It is also related to or classified as peptide .
The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/C=[N+](CC4)CCC32)=C\C)[H])(C(=O)OC)COC(C)=O</smiles> is an organic cation which is an intermediate in the biosynthetic pathway leading to the synthesis of the monoterpenoid indole alkaloids, catharanthine and tabersonine. It is also related to or classified as methyl ester .   It is also related to or classified as acetate ester . It is also related to or classified as organic cation, organic heterotetracyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>CS(=O)(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of methionine sulfone; major miscrospecies at pH 7.3. It is a tautomer of a L-methionine sulfone.
The molecule <smiles>[C@H]1([C@H](CC([C@@H]([C@H]1O)O)=O)COP(O)(=O)O)O</smiles> is A cyclitol phosphate that is validone carrying a single monophosphate substituent at position 7. Its functional parent is validone. It is a conjugate acid of validone 7-phosphate(2-). It is also related to or classified as cyclitol phosphate, hydroxycyclohexanone, triol.
The molecule <smiles>C[C@@H]1NC(=O)[C@H](Cc2ccccc2)OC(=O)[C@@H](Cc2ccc(OCC=C(C)C)cc2)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC1=O</smiles> is Conoideocrellide A. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>C1=C(C=C(C=C1Cl)NC(CSC=2N=C(C=CN2)C=3N=C(SC3)C4=CC=CC=C4)=O)Cl</smiles> is N-(3,5-Dichlorophenyl)-2-[4-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-2-yl]sulfanylacetamide. It has the role of anticoronaviral agent. It is also related to or classified as anilide .
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)O[C@@H]3[C@H](O[C@@H]([C@H]([C@H]3O)O)O)CO)COP(=O)(O)O)O)O)O)O)O</smiles> is an oligosaccharide phosphate corresponding to the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan. It has a role as an epitope. It is an oligosaccharide phosphate and a trisaccharide derivative.