mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CC[C@@H]([C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CCCN)[C@@H](C)O)[C@@H](CC(=O)N)O)O)[C@@H](C)O)[C@@H](C)O)O)C(C)C)CC4=CC=C(C=C4)O)C)[C@@H](C)O</smiles> is a 40-membered macrocyclic cyclodepsipeptide that consists of a 3-hydroxypalmitoyl moiety linked to a peptide sequence of 12 amino acids and cyclised head-to-tail. It is isolated from an unidentified Fungus and exhibits antifungal activity. It has a role as an antifungal agent. It is a cyclodepsipeptide, a member of phenols, a member of pyrrolidines and a macrocycle. It derives from a 3-hydroxypalmitic acid. It is a conjugate base of a FR901469(1+).
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C=O)O)C)C</smiles> is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 9beta-9,19-cyclolanost-24-ene-3beta,28-diol in which the hydroxy group at position 28 has been oxidised to the corresponding aldehyde. It is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid and a pentacyclic triterpenoid. It derives from a 9beta-9,19-cyclolanost-24-ene-3beta,28-diol.
The molecule <smiles>COc1cc(ccc1O)[C@H]1OC[C@@H]([C@@H]1CO)C(=O)c1ccc(O)c(OC)c1</smiles> is A lignan which consists of tetrahydrofuran skeleton substituted by a hydroxymethyl group at position 4, a 4-hydroxy-3-methoxyphenyl group at position 5 and a 4-hydroxy-3-methoxybenzoyl group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as primary alcohol . It is also related to or classified as lignan . It is also related to or classified as polyphenol, oxolanes, aromatic ketone.
The molecule <smiles>CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) that is the tetraanion of butyryl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite. It is also related to or classified as short chain fatty acyl-CoA(4-) . It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3CC=C5[C@@H]4COC5=O)C)O)C)C)CO</smiles> is a scalarane sesterterpenoid that is 12-O-deacetyl-12-epi-19-deoxy-scalarin substituted by an additional hydroxy group at position 21. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a gamma-lactone, an organic heteropentacyclic compound and a scalarane sesterterpenoid. It derives from a 12-epi-scalarin.
The molecule <smiles>CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is the 2-hydroxy-3-methylhexadecanoyl derivative of coenzyme A. Its functional parent is 2-hydroxy-3-methylhexadecanoic acid. It is a conjugate acid of 2-hydroxy-3-methylhexadecanoyl-CoA(4-). It is also related to or classified as 2-hydroxy-3-methylacyl-CoA .
The molecule <smiles>O([C@H]1[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@H]([C@H]1O)C)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is alpha-L-fucopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-galactopyranosyl derivative. It is also related to or classified as glycoside .
The molecule <smiles>Cc1c(NO)cc(NO)cc1[N+]([O-])=O</smiles> is A member of the class of nitrotoluenes that is ortho-nitrotoluene bearing two additional hydroxylamino substituents located at the two positions meta to the nitro group. It has the role of xenobiotic metabolite. It is also related to or classified as hydroxylamines, nitrotoluene.
The molecule <smiles>N1C([C@@H](NC([C@]2(N(CCC2)C(=O)[C@@H](NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C1)CC4=CC=C(C=C4)O)[H])=O)CC5=CC=CC=C5)=O</smiles> is A homodetic cyclic peptide composed of glycyl, L-phenylalanyl, L-tyrosyl, L-prolyl and L-phenylalanyl residues joined sequentially to give a 15-membered macrocycle. Isolated from Dianthus superbus var longicalycinus, it exhibits anti-cancer activity. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Ni]</smiles> is chemical element (nickel group element atom) with atomic number 28. It has a role as an epitope and a micronutrient. It is a nickel group element atom and a metal allergen.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(N=C2C=CC=CC2=N1)C(O)=O)C(O)=O</smiles> is A semisynthetic penicillase-resistant penicillin with antibacterial activity; it binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. It has the role of antibacterial drug. It is also related to or classified as penicillin . It is also related to or classified as quinoxaline derivative.
The molecule <smiles>C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N</smiles> is an organic heterotricyclic compound resulting from the formal condensation of the oxo group of cytidine to the 2' position with loss of water to give the corresponding cyclic ether. A prodrug, it is metabolised to the antineoplastic agent cytarabine, so is used to maintain a more constant antineoplastic action. It has a role as a prodrug, an antimetabolite and an antineoplastic agent. It is an organic heterotricyclic compound and a diol. It is a conjugate base of an ancitabine(1+).
The molecule <smiles>COc1cc(ccc1O)[C@@H]1[C@@H](CO)[C@H](CO)Cc2cc(OC)c(O)cc12</smiles> is A lignan that is  5,6,7,8-tetrahydronaphthalen-2-ol substituted by hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3-methoxyphenyl group at position 8. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as primary alcohol . It is also related to or classified as lignan . It is also related to or classified as polyphenol.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COCC(COP(O)(O)=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate. It is a conjugate acid of 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate(2-). It is also related to or classified as geranylgeranylglycerol 1-phosphate.
The molecule <smiles>CCN(CC)C(=O)N[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C</smiles> is a monocarboxylic acid amide. It has a role as an antiparkinson drug, a serotonergic agonist, a dopamine agonist and an antidyskinesia agent. It derives from a hydride of an ergoline.
The molecule <smiles>OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CC(O)=O)c3CCC(O)=O</smiles> is uroporphyrinogen III. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of uroporphyrinogen III(8-). It is also related to or classified as uroporphyrinogen.
The molecule <smiles>COc1cc(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2O)cc(OC)c1OC</smiles> is an O-acyl carbohydrate consisting of 6-O-beta-D-glucopyranosyl-beta-D-glucopyranose attached to a 3,4,5-trimethoxybenzyl and a galloyl group at positions 1 and 3 respectively. Isolated from Symplocos racemosa, it exhibits inhibitory activity against chymotrypsin. It has the role of metabolite. It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor. It is also related to or classified as gallate ester, methoxybenzenes, O-acyl carbohydrate, disaccharide derivative.
The molecule <smiles>C[C@@H]1C[C@H]2CC3=N[C@@H](CC[C@@]3([C@@H]4C[C@H]2[C@H](C1)N(C4)C)O)C[C@H]5C[C@@H](C[C@@H]6[C@H]5CCCN6C(=O)C)C</smiles> is an organonitrogen heterocyclic compound that is lucidine B in which the hydrogen at the 4a position of the dodecahydrobenzo[5,6]cyclohepta[1,2-b]pyridinyl moiety is substituted by a hydroxy group. It is an organonitrogen heterocyclic compound, a tertiary alcohol, a tertiary amino compound and a decahydroquinoline alkaloid. It derives from a lucidine B.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)(O)O</smiles> is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as arachidonoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>COc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1O</smiles> is A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 2' and a methoxy group at position 6. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as monomethoxyflavone . It is also related to or classified as trihydroxyflavone.
The molecule <smiles>O1C(/C(/[C@@H]2[C@H]1C3=C(C2)C=CC=C3)=C/O[C@@H]4OC(C(=C4)C)=O)=O</smiles> is A (3E)-3-{[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)oxy]methylidene}-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one that has (3E,3aR,8bS) configuration in the indenofuranone moiety and R at the chiral centre in the furanone ring. It is also related to or classified as (3E)-3-{[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)oxy]methylidene}-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one . It is also related to or classified as synthetic strigolactone.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=CC=C[C@@H]([C@@H](C/C=C\\CCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N)O</smiles> is a docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a dicarboxylic acid, a dipeptide, a docosanoid, an organic sulfide and a secondary allylic alcohol. It is a conjugate acid of an (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-).
The molecule <smiles>OCC(=O)c1ccc(O)cc1</smiles> is A dihydroxyacetophenone that is ethanone substituted by a hydroxy group at position 2 and a 4-hydroxyphenyl group at position 1. It is also related to or classified as primary alpha-hydroxy ketone .  It is also related to or classified as phenols . It is also related to or classified as dihydroxyacetophenone.
The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)O</smiles> is a nicotinic acid dinucleotide that is NADP(+) in which the carboxamide group on the pyridine ring is replaced by a carboxy group. It has a role as a calcium channel agonist, a signalling molecule and a metabolite. It derives from a NADP(+). It is a conjugate acid of a nicotinate-adenine dinucleotide phosphate(4-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(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 a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the the carboxy groups of 2-carboxytetracosanoic acid. It is a conjugate acid of a 2-carboxytetracosanoyl-CoA(5-).
The molecule <smiles>C(=O)([C@@H]([NH3+])[C@H](C(=O)[O-])C)[O-]</smiles> is conjugate base of erythro-3-methyl-L-aspartic acid, major microspecies at pH 7.3. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>COc1ccc(CO[C@@H]2O[C@H](CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2O)cc1</smiles> is an O-acyl carbohydrate consisting of 6-O-beta-D-glucopyranuronosyl-beta-D-glucopyranose attached to a 4-methoxybenzyl and a benzoyl group at positions 1 and 3 respectively. Isolated from Symplocos racemosa, it exhibits inhibitory activity against chymotrypsin. It has the role of metabolite. It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor. It is also related to or classified as monomethoxybenzene, benzoate ester, O-acyl carbohydrate, disaccharide derivative.
The molecule <smiles>C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O</smiles> is a a gallocatechin that has (2S,3R)-configuration. It has a role as an antioxidant, a radical scavenger and a metabolite. It is an enantiomer of a (+)-gallocatechin.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CC3</smiles> is N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC=CC=C1OS(=O)(=O)O</smiles> is an aryl sulfate that is o-cresol in which the phenolic hydrogen has been replaced by a sulfo group. It derives from an o-cresol. It is a conjugate acid of an o-cresol sulfate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCC\C=C\CCCCCCCC</smiles> is (2S,3S,4R,9E)-1,3,4-trihydroxyl-2-[(2'R)-2'-hydroxytetracosanoylamino]-9-octadecene. It has the role of metabolite. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(O)(O)=O</smiles> is A phosphosphingolipid that consists of sphingosine having a phospho group attached at position 1. It has the role of vasodilator agent. It has the role of signalling molecule. It has the role of sphingosine-1-phosphate receptor agonist. It has the role of T-cell proliferation inhibitor. It has the role of mouse metabolite. Its functional parent is sphingosine. It is a conjugate acid of sphingosine 1-phosphate(1-). It is also related to or classified as sphingoid 1-phosphate .
The molecule <smiles>C1=CC=NC(=C1)C2=NC(=CC=C2)C3=CC=CC=N3</smiles> is a tridentate heterocyclic ligand that binds metals at three meridional sites giving two adjacent 5-membered MN2C2 chelate rings. It has a role as a chelator.
The molecule <smiles>CCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 2-hydroxydodecanoic acid. The major microspecies at pH 7.3 It derives from a dodecanoate. It is a conjugate base of a 2-hydroxydodecanoic acid.
The molecule <smiles>C=C1CC1CC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens has been replaced by a methylenecyclopropyl group. It has a role as a rat metabolite and a xenobiotic metabolite. It is a 2-oxo monocarboxylic acid, a member of cyclopropanes and an olefinic compound. It derives from a pyruvic acid.
The molecule <smiles>[H][C@@]12CC\C(C)=C\CC\C(=C\CC\C(C)=C\[C@]1([H])OC(=O)[C@H]2CN(C)C)C(O)=O</smiles> is A cembrane diterpenoid isolated from Lobophytum and shown to have anti-HIV-1 activity. It has the role of anti-HIV-1 agent. It has the role of coral metabolite.  It is also related to or classified as tertiary amine . It is also related to or classified as gamma-lactone . It is also related to or classified as monocarboxylic acid, cembrane diterpenoid.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C)C)OC)C</smiles> is 1-[(5S,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C=C/CCCCC(=O)C(C)C(=O)N1CCC[C@@H]1CO</smiles> is a pyrrolidine alkaloid that is a monocarboxylic acid amide obtained by the formal condensation of (8E)-2-methyl-3-oxodec-8-enoic acid with (2R)-pyrrolidin-2-ylmethanol. Isolated from the the cultured broth of the fungus Penicillium citrinum, it exhibits anti-fungal and antibacterial activity. It has a role as an antibacterial agent, an antifungal agent and a Penicillium metabolite. It is a pyrrolidine alkaloid, a primary alcohol and a monocarboxylic acid amide.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCC/C=C\\CCCC(=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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of a (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4C(=O)c5cc(O)ccc5C(=O)c4c(O)c3C)O[C@H](CO)[C@@H](O)[C@@H]2OC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (3'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. Its functional parent is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone. It is also related to or classified as dihydroxyanthraquinone . It is also related to or classified as acetate ester . It is also related to or classified as disaccharide derivative.
The molecule <smiles>CCOP(=S)(OCC)SCCSCC</smiles> is an organic thiophosphate that is the diethyl ester of S-[2-(ethylsulfanyl)ethyl] dihydrogen phosphorodithioate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate and an organothiophosphate insecticide.
The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC12OC1(C)C(=O)C1=C(C=CC=C1)C2=O</smiles> is 2,3-epoxyphylloquinone. It has the role of xenobiotic metabolite. It has the role of rat metabolite.   It is also related to or classified as epoxide . It is also related to or classified as phylloquinones, organic heterotricyclic compound.
The molecule <smiles>[H][C@@]12OC(=O)C(=C)[C@]1([H])CC\C(C)=C\CC\C(=C\CC\C(C)=C\2)C(O)=O</smiles> is A cembrane diterpenoid isolated from Lobophytum hedleyi and Lobophytum. It exhibits anti-HIV-1 activity. It has the role of anti-HIV-1 agent. It has the role of coral metabolite.  It is also related to or classified as gamma-lactone . It is also related to or classified as monocarboxylic acid, cembrane diterpenoid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OC[C@@H](C(=O)O)N)CO)O)O</smiles> is an N-acyl-D-glucosamine 1-phosphate in which the phosphate group of 2-(acetylamino)-2-deoxyglucose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine. It is a N-acyl-D-glucosamine 1-phosphate, an O-phosphoamino acid and a L-serine derivative. It is a conjugate acid of an O-(N-acetylglucosamine-1-phosphonatooxy)-L-serine(1-).
The molecule <smiles>C/C/1=C\\CC/C(=C/[C@@H]([C@H](CC1)C(C)C)O)/C</smiles> is a germacrane sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10 and 4-5 positions as well as hydroxylation at position 6. It is a germacrane sesquiterpenoid and a secondary alcohol.
The molecule <smiles>C[C@H]1CCC/C(=C\\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C</smiles> is an epithilone that is epithilone C in which the hydrogen at position 13 of the oxacyclohexadec-13-ene-2,6-dione macrocycle has been replaced by a methyl group. It has a role as a microtubule-stabilising agent.
The molecule <smiles>CC(=O)OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2C)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. Its functional parent is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone. It is also related to or classified as dihydroxyanthraquinone . It is also related to or classified as acetate ester . It is also related to or classified as disaccharide derivative.
The molecule <smiles>O1C(/C(/[C@@H]2[C@H]1C3=C(C2)C=CC=C3)=C/O[C@@H]4OC(C(=C4)C)=O)=O.O1C(/C(/[C@H]2[C@@H]1C3=C(C2)C=CC=C3)=C/O[C@H]4OC(C(=C4)C)=O)=O</smiles> is A racemate comprising equimolar amounts of (+)-GR24 and (-)-GR24. It has been found to inhibit lateral shoot branching (see Nature 2008, v455, 189), stimulate germination of Striga (witchweeds), and aid in the symbiosis of over 80% of terrestrial plants with fungi at arbuscular mycorrihizae in roots. It is also related to or classified as racemate.
The molecule <smiles>C([C@@H]([C@@H](CO)O)O)C(=O)C=O</smiles> is a deoxyketohexose comprising the open-chain form of D-glucose lacking the -OH group at the 3-position and having the keto group at the 2-position. It is a deoxyketohexose and a deoxyglucose.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> is 1-[(4S,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-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>[H][C@@]12OC(=O)C(=C)[C@]1([H])CC\C(C)=C\CC\C(=C/CC\C(C)=C\2)C(O)=O</smiles> is A cembrane diterpenoid isolated from Lobophytum hedleyi and Lobophytum. It exhibits anti-HIV-1 activity. It has the role of anti-HIV-1 agent. It has the role of coral metabolite.  It is also related to or classified as gamma-lactone . It is also related to or classified as monocarboxylic acid, cembrane diterpenoid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)[C@@H](C3C=C3)C4=CC(=CC=C4)NC(=O)CCNC(=O)OC(C)(C)C)O</smiles> is a pyranone that is 4-hydroxy-3-methyl-2H-pyran-2-one in which two of the hydrogens of the methyl group are replaced by a cycloprop-2-en-1-yl group and a 3-{[N-(tert-butoxycarbonyl)-beta-alanyl]amino}phenyl group (S-configuration) and in which the hydrogen at position 6 is replaced by a 1-phenylbutan-2-yl group (R-configuration). It has a role as a HIV protease inhibitor. It is a member of cyclopropenes, a carbamate ester, an anilide, a monocarboxylic acid amide and a member of 2-pyranones.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2C)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. Its functional parent is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone. It is also related to or classified as dihydroxyanthraquinone . It is also related to or classified as disaccharide derivative.