anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCC2=CC=C(C=C2)F)O)O is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-fluorophenyl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule S(OC[C@H]1O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)(O)(=O)=O S(OC[C@H]1O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)(O)(=O)=O is an oligosaccharide sulfate that is N-acetyllactosamine in which the hydroxy group at position 6 of the N-acetylglucosamine ring has been converted into its hydrogen sulfate derivative. Its functional parent is N-acetyllactosamine . It is also related to or classified as acetamides , amino disaccharide , oligosaccharide sulfate .
The molecule C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C/3\\C(=O)[C@@H](NC3=O)CO)/[O-])C is an organic anion resulting from the deprotonation of the enol moiety of trichosetin. It has a role as an antibacterial agent and a phytotoxin. It is a conjugate base of a trichosetin.
The molecule [H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/COC)=Nc1c(OC)cc(OC)c(OC)c41 [H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/COC)=Nc1c(OC)cc(OC)c(OC)c41 is gardneramine. It has the role of metabolite . It is also related to or classified as tropane alkaloid .
The molecule CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C=CC(=O)[C@@H](O7)C)O)[NH+](C)C)O is an anthracycline cation that is the conjugate acid of aclacinomycin Y, obtained by protonation of the tertiary amino group. It is a conjugate acid of an aclacinomycin Y and an aclacinomycin Y zwitterion.
The molecule [H][C@]1(C[C@H](NC(=O)C2=CC3=C(C[C@]4(C3)C(=O)NC3=C4C=CC=N3)N=C2)C(=O)N(CC(F)(F)F)[C@@H]1C)C1=C(F)C=CC(F)=C1F [H][C@]1(C[C@H](NC(=O)C2=CC3=C(C[C@]4(C3)C(=O)NC3=C4C=CC=N3)N=C2)C(=O)N(CC(F)(F)F)[C@@H]1C)C1=C(F)C=CC(F)=C1F is A secondary carboxamide resulting from the formal condensation of the carboxy group of (3'S)-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic acid with the amino group of (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one. It is a selective oral, small-molecule antagonist of calcitonin gene-related peptide (CGRP) receptor that has been approved for the treatment of migraine. It has the role of calcitonin gene-related peptide receptor antagonist . It is also related to or classified as secondary carboxamide  . It is also related to or classified as azaspiro compound , organic heterotetracyclic compound , piperidones , trifluorobenzene .
The molecule C(=O)(OCC1=CN=CC=C1)NCC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N C(=O)(OCC1=CN=CC=C1)NCC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N is A member of the class of benzamides resulting from the formal condensation of the carboxy group of the pyridin-3-ylmethyl carbamate derivative of p-(aminomethyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an inhibitor of histone deacetylase isoform 1 (HDAC1) and isoform 3 (HDAC3). It has the role of antineoplastic agent . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of apoptosis inducer . Its functional parent is 1,2-phenylenediamine . It is also related to or classified as benzamides , carbamate ester , pyridines , substituted aniline , primary amino compound .
The molecule CC1=CC=C(O1)C(C(=O)NC2CCCC2)N(CC3=CC=C(C=C3)F)C(=O)C4=CSN=N4 CC1=CC=C(O1)C(C(=O)NC2CCCC2)N(CC3=CC=C(C=C3)F)C(=O)C4=CSN=N4 is N-[2-(cyclopentylamino)-1-(5-methyl-2-furanyl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-4-thiadiazolecarboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule COc1ccc(CCCc2cc(OC)c(OC)cc2OC)c(O)c1O COc1ccc(CCCc2cc(OC)c(OC)cc2OC)c(O)c1O is Bussealin D. It has the role of metabolite . It is also related to or classified as catechols  . It is also related to or classified as methoxybenzenes .
The molecule C([C@@H](C(=O)O)[NH3+])[Se] is a selenocysteinium that has L configuration. It is a conjugate acid of a L-selenocysteine. It is an enantiomer of a D-selenocysteinium.
The molecule C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C is 2-fluoro-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C[C@]45CC[C@@]3([C@@H]1CC(=O)[C@@]2(C6=CC7=C(C=C6)C=CN=C7)O)O5)N(C)C)O)O is a member of the class of cortistatins that is cortistatin C in which the hydrogen at position 17 has been replaced by a hydroxy group. It is a member of cortistatins, a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a cortistatin C.
The molecule O([C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)C[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O O([C@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)C[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O is an amino disaccharide consisting of beta-L-fucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine . Its functional parent is beta-L-fucose . It is also related to or classified as acetamides , amino disaccharide , glycosylglucose derivative .
The molecule C1CCC(CC1)NC(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4CCCC4)CO)C5=CC=CC=C5 C1CCC(CC1)NC(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4CCCC4)CO)C5=CC=CC=C5 is (2R,3R)-N-cyclohexyl-1-(cyclopentylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(/C=C/CCCCCCC)OO is a 1,2-diacyl-sn-glycero-3-phosphocholine in which 1 and 2-acyl groups are specified as palmitoyl (hexadecanoyl) and (10E)-9-hydroperoxyoctadecenoyl respectively. It derives from a 9-hydroperoxy-10E-octadecenoic acid and a hexadecanoic acid.
The molecule [H][C@@]1(CCCO1)C1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])S1)C(O)=O [H][C@@]1(CCCO1)C1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])S1)C(O)=O is 6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid. It is a conjugate acid of 6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate . It is also related to or classified as faropenem  .
The molecule CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=N3)C4=CC=CC=C4)CO CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=N3)C4=CC=CC=C4)CO is 1-[(2S,3R)-2-(hydroxymethyl)-6-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule 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](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)[NH2+][C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)COP(=O)([O-])[O-] is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups as well as protonation of the amino group of acarbose 7(IV)-phosphate; major species at pH 7.3. It is a conjugate base of an acarbose 7(IV)-phosphate.
The molecule COc1ccc(CCCc2ccc(OC)c(O)c2O)cc1O COc1ccc(CCCc2ccc(OC)c(O)c2O)cc1O is Bussealin C. It has the role of metabolite . It is also related to or classified as phenols  .
The molecule [H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/CO)=Nc1c(OC)cc(OC)c(OC)c41 [H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/CO)=Nc1c(OC)cc(OC)c(OC)c41 is 18-demethylgardneramine. It has the role of metabolite . It is also related to or classified as tropane alkaloid .
The molecule O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O is A beta-D-Xylp-(1->3)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucose . Its functional parent is beta-D-xylose . It is also related to or classified as beta-D-Xylp-(1->3)-D-Glcp  .
The molecule [N+](C)(C)(C)CC(=O)O [N+](C)(C)(C)CC(=O)O is A quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and carboxymethyl. It has the role of fundamental metabolite . It is a conjugate acid of glycine betaine . It is also related to or classified as quaternary ammonium ion  .
The molecule CC1=C(C=C(C=C1Cl)C2=NNC(=O)C=C2)Cl is a pyridazinone that is pyridazin-3(2H)-one which is substituted at position 6 by a 3,5-dichloro-4-methylphenyl group. A fugicide, it is used to treat rice sheath blight caused by Rhizoctonia solani. It has a role as an antifungal agrochemical. It is a dichlorobenzene and a pyridazinone.
The molecule CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCC/C=C\\CCCCCCCCCCCCC(C(=O)[O-])O is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxynervonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a (15Z)-tetracosenoate.
The molecule C(CCCS)CCOP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)COP(=O)(O)OCCN)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)N)O)O)O)O is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a myo-inositol monophosphate derivative, a glycoside and a tetrasaccharide derivative. It derives from a myo-inositol.
The molecule C[C@@H]1[C@@H](C[C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O is a nucleotide-sugar oxoanion that is the dianion of CDP-abequose, arising from deprotonation of the two free diphosphate OH groups. It is a conjugate base of a CDP-abequose.
The molecule [H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C\C)=Nc1cc2OCOc2c(OC)c41 [H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C\C)=Nc1cc2OCOc2c(OC)c41 is 19(E)-18-demethoxygardfloramine. It has the role of metabolite . It is also related to or classified as tropane alkaloid .
The molecule CSO CSO is an S-alkylsulfenic acid in which the alkyl group is specified as methyl. It is also related to or classified as S-alkylsulfenic acid  . It is also related to or classified as one-carbon compound .
The molecule C1CN(C[C@@H]1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5.Br is the hydrobromide salt of darifenacin. A selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, it is used in the management of urinary incontinence. It has a role as a muscarinic antagonist. It contains a darifenacin.
The molecule CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3 is a member of the class of indazoles carrying benzyl and 3-(dimethylamino)propyl groups at positions 1 and 3 respectively. A locally-acting nonsteroidal anti-inflammatory drug that also exhibits local anaesthetic and analgesic properties. It has a role as a central nervous system stimulant, a non-steroidal anti-inflammatory drug, a hallucinogen, a local anaesthetic and an analgesic. It is a member of indazoles, an aromatic ether and a tertiary amino compound. It is a conjugate base of a benzydamine(1+).
The molecule O[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O O[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O is 2'-deoxymugineic acid. Its functional parent is mugineic acid . It is a conjugate acid of 2'-deoxymugineate . It is also related to or classified as tricarboxylic acid .
The molecule ONCCC1=CNC=N1 ONCCC1=CNC=N1 is A hydroxylamine that is  histamine in which the primary amino group is replaced by a hydroxyamino group. It has the role of bacterial metabolite . Its functional parent is histamine . It is also related to or classified as hydroxylamines , imidazoles , aralkylamino compound .
The molecule NCc1cc(=O)[nH]o1 NCc1cc(=O)[nH]o1 is A member of the class of isoxazoles that is 1,2-oxazol-3(2H)-one substituted by an aminomethyl group at position 5. It has been isolated from mushrooms of the genus Amanita. It has the role of oneirogen . It has the role of psychotropic drug . It has the role of GABA agonist . It has the role of fungal metabolite . It is also related to or classified as alkaloid  .  It is also related to or classified as isoxazoles  . It is also related to or classified as primary amino compound .
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O is an amino hexasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 6 by an alpha-D-Man residue and at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino hexasaccharide .
The molecule 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[C@@H]3[C@H]([C@@H](O[C@H]3[C@@H](CO)O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@H]5[C@@H]([C@H](O[C@@H]([C@H]5O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)N)OC7[C@@H]([C@H](C([C@@H]([C@@H]7O)O)O)O)O)CO)CO)O)CO)O)O)O)O)O)O)O)O)O is a glycoside comprising the linear hexasaccharide derivative alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN in (1->6)-linkage with myo-inositol. It is a glycoside and a hexasaccharide derivative. It derives from a myo-inositol.
The molecule C[C@H]1C[C@H](CC(=O)O[C@H](C/C(=C/C=C\\C(=O)O[C@@H](CC2=NC1=CS2)/C=C(\\C)/C=C/C(=C/CN(C)C)/C)/C)C)N is a marine macrodiolide that is isolated from the sponge Mycale hentscheli and exhibits anticancer and antiviral properties It has a role as a marine metabolite, an antiviral agent, an antineoplastic agent and a eukaryotic initiation factor 4F inhibitor. It is a member of 1,3-thiazoles, a tertiary amino compound, a primary amino compound, an olefinic compound and a macrodiolide.
The molecule CNCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O is a nucleotide-(amino alcohol) that is the N-methyl derivative of CDP-ethanolamine. It is a phosphoethanolamine and a member of nucleotide-(amino alcohol)s. It derives from a CDP-ethanolamine. It is a conjugate acid of a CDP-N-methylethanolamine(1-).
The molecule [H][C@]12N3CCC[C@]11CC[C@]45Nc6ccccc6[C@]24C(C[C@@H]5C1)C3 [H][C@]12N3CCC[C@]11CC[C@]45Nc6ccccc6[C@]24C(C[C@@H]5C1)C3 is kopsan. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .
The molecule O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=CC=C4)C O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=CC=C4)C is Pinocembrin 7-O-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CCCC/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 is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E)-octenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (3E)-octenoyl-CoA.
The molecule C[C@@H](OS([O-])(=O)=O)C([O-])=O C[C@@H](OS([O-])(=O)=O)C([O-])=O is dianion of (R)-2-O-sulfolactic acid arising from deprotonation of carboxylic acid and sulfate functions. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organosulfate oxoanion  .
The molecule C1C=CCC2C1CN(C2)C(=O)C3=CC=C(C=C3)C(=O)NCCC(=O)O is a benzenedicarboxamide in which one nitrogen forms the beta-nitogen of beta-alanine and the other is the N of 2,3,3a,4,7,7a-hexahydro-1H-isoindole. It derives from a terephthalamide and a beta-alanine.
The molecule [H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/COC)=Nc1cc2OCOc2c(OC)c41 [H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/COC)=Nc1cc2OCOc2c(OC)c41 is gardfloramine. It has the role of metabolite . It is also related to or classified as tropane alkaloid .
The molecule CC1=CC=CC=C1\C=C\CCC(O)=O CC1=CC=CC=C1\C=C\CCC(O)=O is this compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. It is also related to or classified as 5-(2-methylphenyl)-4-pentenoic acid .
The molecule COc1cc(OC)c(CCCc2ccc(OC)c(O)c2O)cc1O COc1cc(OC)c(CCCc2ccc(OC)c(O)c2O)cc1O is Bussealin B. It has the role of metabolite . It is also related to or classified as phenols  .
The molecule CCCCC(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 is a fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 2-methylhexanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-methylhexanoyl-CoA.
The molecule CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C is a monocarboxylic acid amide that is N-phenylacetamide carrying an ethyl and a methyl group at positions 2 and 6 respectively on the benzene ring while one of the methyl hydrogens as well as the hydrogen attached to the nitrogen atom have been replaced by a chloro and an ethoxymethyl group respectively. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a monocarboxylic acid amide, an organochlorine compound and an aromatic amide. It derives from a N-phenylacetamide.
The molecule CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1C(=O)[C@H]([C@H]([C@@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-4-dehydro-6-deoxy-beta-D-gulose. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-beta-D-gulose.
The molecule C(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)O C(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCC)O is A fatty alcohol consisting of a hydroxy function at C-16 of an unbranched saturated chain of 31 carbon atoms. It is also related to or classified as long-chain fatty alcohol  . It is also related to or classified as secondary alcohol  .
The molecule COc1ccc(CCCc2cc(O)c(OC)c(O)c2)c(O)c1O COc1ccc(CCCc2cc(O)c(OC)c(O)c2)c(O)c1O is Bussealin A. It has the role of metabolite . It is also related to or classified as phenols  .
The molecule CCCCC\C=C/C\C=C/C=C/[C@H](C\C=C/CCCC(O)=O)OO CCCCC\C=C/C\C=C/C=C/[C@H](C\C=C/CCCC(O)=O)OO is A HPETE in which the hydroperoxy group is located at position 8S and the four double bonds at position 5, 9, 11 and 14 (the 5Z,9E,11Z,14Z-geoisomer). It has the role of mouse metabolite . Its functional parent is icosa-5,9,11,14-tetraenoic acid . It is a conjugate acid of 8(S)-HPETE(1-) . It is also related to or classified as HPETE .
The molecule C[C@H]1[C@](C2=C(O1)C3=C(C=C(C=C3)OC)OC2=O)(C)CC/C=C(\\C)/CC4=CC(=CO4)C is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin.
The molecule [H][C@]12C[C@@]34Nc5ccccc5[C@@]3(CC[N+]4([O-])C\C1=C\C)C=C2CO [H][C@]12C[C@@]34Nc5ccccc5[C@@]3(CC[N+]4([O-])C\C1=C\C)C=C2CO is Minfiensine-N(4)-oxide. It has the role of metabolite . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as carbazoles .
The molecule [H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCOS(O)(=O)=O [H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCOS(O)(=O)=O is 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate. Its functional parent is 5alpha-cholane-3alpha,7alpha,12alpha,24-tetrol . It is a conjugate acid of 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate(1-) . It is also related to or classified as steroid sulfate .
The molecule CC1=CC=CC=C1\C=C\CCCCCCCCCCC(O)=O CC1=CC=CC=C1\C=C\CCCCCCCCCCC(O)=O is A member of the class of toluenes that is toluene substituted by a (1E)-12-carboxydodec-1-en-1-yl group at position 2. It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid , toluenes , olefinic compound .
The molecule CCCCCCC(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 is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-methylnonanoyl-CoA; major species at pH 7.3. It is a medium-chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-methylnonanoyl-CoA.
The molecule C1=CC(=CC=C1/C=C\\C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O is a stilbenol that is cis-resveratrol attached to a beta-D-glucopyranosiduronic acid residue at position 3 via a glycosidic linkage. It has a role as a mouse metabolite and a human metabolite. It is a stilbenol and a beta-D-glucosiduronic acid. It derives from a cis-resveratrol.
The molecule CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C is N-[(4R,7S,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC1=CC(=C(C=C1)O)/C=C\\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)OC(=O)/C=C\\C4=C(C=CC(=C4)OC)O)O)O is a beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and the positions 2 and 6 are substituted by [(2Z)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoyl]oxy residues. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a beta-D-glucoside, an enoate ester, a monosaccharide derivative, a polyphenol and an aromatic ether.