anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O is a 7-hydroxyflavonol with additional hydroxy groups at positions 3 and 5 respectively; a growth inhibitor of breast tumor cells. It has a role as an antimicrobial agent, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a trihydroxyflavone and a 7-hydroxyflavonol.
The molecule CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1 CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1 is the (pharmacologically active) (S)-(+)-enantiomer of brompheniramine. A histamine H1 receptor antagonist, it is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has the role of H1-receptor antagonist . It has the role of anti-allergic agent . It is also related to or classified as brompheniramine  .
The molecule O=C(OC[C@H]1O[C@@H](O[C@@H]2[C@@H]([C@]3(CC[C@@]4([C@H]([C@@]3(C2)C)[C@@H](OC)C=C5[C@H]4CC[C@@H](C5(C)C)O[C@@H]6OC[C@@H](O)[C@@H]([C@H]6O)O)C)C)[C@@H](CCC=C(C)C)C)[C@H](O)[C@H]([C@@H]1O)O)C O=C(OC[C@H]1O[C@@H](O[C@@H]2[C@@H]([C@]3(CC[C@@]4([C@H]([C@@]3(C2)C)[C@@H](OC)C=C5[C@H]4CC[C@@H](C5(C)C)O[C@@H]6OC[C@@H](O)[C@@H]([C@H]6O)O)C)C)[C@@H](CCC=C(C)C)C)[C@H](O)[C@H]([C@@H]1O)O)C is Hebevinoside I.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .
The molecule C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCC1C(CCCCCCCC)O1)CCCCCCCCCCCCCCC C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCC1C(CCCCCCCC)O1)CCCCCCCCCCCCCCC is 1-palmitoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-). Its functional parent is 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-)  . It is also related to or classified as organic molecular entity .
The molecule N[C@@H](CC(=C)C([O-])=O)C([O-])=O N[C@@H](CC(=C)C([O-])=O)C([O-])=O is 4-methylene-L-glutamate(2-). Its functional parent is L-glutamate(2-) . It is also related to or classified as alpha-amino-acid anion .
The molecule CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C is 1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-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 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O)N is a purine ribonucleoside 5'-tetraphosphate compound having a 5'-adenosyl residue at the P(1)-position and a 5'-guanosyl residue at the P(4)-position. It has a role as a Saccharomyces cerevisiae metabolite. It is a purine ribonucleoside 5'-tetraphosphate, an adenosine 5'-phosphate and a guanosine 5'-phosphate.
The molecule C1=CC(=CC=C1C[C@@H](C(=O)NCCCCNCCCN)NC(=O)C2C(O2)C(=O)O)O is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{4-[(3-aminopropyl)amino]butyl}-L-tyrosinamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52B acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2); IC50 values are 200 nM, 10 nM, and 7 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as a metabolite, an antimicrobial agent, a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor and an EC 3.4.22.2 (papain) inhibitor. It is an epoxide, a monocarboxylic acid, a member of phenols, a primary amino compound and a secondary amino compound.
The molecule [H][C@@]1(CCCCN1)C1=CN(CCC1)C(C)=O [H][C@@]1(CCCCN1)C1=CN(CCC1)C(C)=O is A piperidine alkaloid that is piperidine substituted by a 1-acetyl-1,4,5,6-tetrahydropyridin-3-yl group at position 2 (the 2R-stereoisomer). It has the role of teratogenic agent . It has the role of plant metabolite . It is also related to or classified as acetamides , piperidine alkaloid , N-acylpiperidine .
The molecule [H][C@]12C=C(C)CC[C@]11[C@@H](C)CCC1=C(C)CC[C@H]2C(C)C [H][C@]12C=C(C)CC[C@]11[C@@H](C)CCC1=C(C)CC[C@H]2C(C)C is A diterpene produced by a bacterial diterpene synthase from Chryseobacterium wanjuense. It has the role of bacterial metabolite . It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin , carbotricyclic compound .
The molecule [H][C@@]12[C@@H](O)[C@H](O)C(C)(C)[C@]11O[C@@](C)(O[C@@H]1CC1=CC=CC(C)=C1)[C@H]2C [H][C@@]12[C@@H](O)[C@H](O)C(C)(C)[C@]11O[C@@](C)(O[C@@H]1CC1=CC=CC(C)=C1)[C@H]2C is A diterpenoid isolated from the leaves of Rhododendron molle. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor . It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as toluenes , cyclic ether , tricyclic diterpenoid .
The molecule [O-]C(=O)CCCCCCCCC(CCCCCCCC)O [O-]C(=O)CCCCCCCCC(CCCCCCCC)O is A hydroxy saturated fatty acid anion resulting from the deprotonation of the carboxy group of 10-hydroxyoctadecanoic acid.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy saturated fatty acid anion .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4 is N-[(4R,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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=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 very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z)-tetracosenoic acid. It is a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a (15Z)-tetracosenoic acid. It is a conjugate acid of a (15Z)-tetracosenoyl-CoA(4-).
The molecule C1=C(C2=C(N1)N=C(NC2=O)N)C(=O)[O-] is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of 7-carboxy-7-deazaguanine. The major form of 7-carboxy-7-deazaguanine at pH 7.3. It is a conjugate base of a 7-carboxy-7-deazaguanine.
The molecule O1[C@@H](OC[C@H]2O[C@H](O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@H](O)[C@H]1CO O1[C@@H](OC[C@H]2O[C@H](O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@H](O)[C@H]1CO is A beta-D-GlcpN-(1->6)-D-GlcpN in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-glucosamine . It is also related to or classified as beta-D-GlcN-(1->6)-D-GlcN  .
The molecule CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CN(C)C)C CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CN(C)C)C is N-[(4R,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4 C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4 is N-[(4S,7S,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCCC(CCCCCCCC)O)CCCCCCCCCCCCCCCCC C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCCC(CCCCCCCC)O)CCCCCCCCCCCCCCCCC is 1-stearoyl,2-(10-hydroxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-). Its functional parent is 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-)  . It is also related to or classified as organic molecular entity .
The molecule Cl[Pb]Cl is an inorganic chloride consisting of two chlorine atoms covalently bound to a central lead atom. It is a lead coordination entity and an inorganic chloride.
The molecule C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O is a glycosyloxyflavone that is myricetin with a beta-D-galactosyl residue attached at position 3. It has a role as a metabolite. It is a beta-D-galactoside, a monosaccharide derivative, a pentahydroxyflavone and a glycosyloxyflavone. It derives from a beta-D-galactose and a myricetin.
The molecule C1=CC(=C(C(=C1)O)O)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It has a role as an Escherichia coli metabolite. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 2,3-dihydroxybenzoyl 5'-adenylate(1-).
The molecule COC(=O)C(Cc1ccc(N)cc1)NC(=O)OC(C)(C)C COC(=O)C(Cc1ccc(N)cc1)NC(=O)OC(C)(C)C is A phenylalanine derivative that is methyl 4-aminophenylalaninate substituted by a tert-butoxycarbonyl on the alpha-Nitrogen atom. Its functional parent is phenylalanine . Its functional parent is tert-butanol .   It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as carbamate ester , phenylalanine derivative .
The molecule C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCC1C(CCCCCCCC)O1)CCCCCCCCCCCCCCCCC C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCC1C(CCCCCCCC)O1)CCCCCCCCCCCCCCCCC is 1-stearoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-). Its functional parent is 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-) . It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-)  . It is also related to or classified as organic molecular entity .
The molecule OP(=O)(O)[O-] is a monovalent inorganic anion that consists of phosphoric acid in which one of the three OH groups has been deprotonated. It is a monovalent inorganic anion and a phosphate ion. It is a conjugate base of a phosphoric acid. It is a conjugate acid of a hydrogenphosphate.
The molecule CC1(CC(C(=O)O1)CCOS(=O)(=O)C2=CC=CC=C2)C is a butan-4-olide having a 2-(phenylsulfonyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a benzenesulfonate ester.
The molecule O=C1O[C@H](CCCC(=O)CCC[C@@H]2[C@@H](C=3C1=C(O)C=C(OC)C3)O2)C O=C1O[C@H](CCCC(=O)CCC[C@@H]2[C@@H](C=3C1=C(O)C=C(OC)C3)O2)C is (2R,4R,12S)-16-hydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),16,18-triene-8,14-dione. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .
The molecule CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3\NC(=O)C(C)C3=CC)C(C)=C2CCC(O)=O)c(CCC(O)=O)c1C CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3\NC(=O)C(C)C3=CC)C(C)=C2CCC(O)=O)c(CCC(O)=O)c1C is A bilin that consists of 8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin bearing two oxo substituents at positions 1 and 19. It has the role of phytochrome chromophore . It is also related to or classified as bilins .
The molecule C(/C=C/C(CCCCC)O)(O)=O C(/C=C/C(CCCCC)O)(O)=O is A 4-hydroxynon-2-enoic acid in which the double bond has (E)-configuration. It is a conjugate acid of (E)-4-hydroxynon-2-enoate . It is also related to or classified as 4-hydroxynon-2-enoic acid  .
The molecule N[C@@H](CC(=C)C(N)=O)C(O)=O N[C@@H](CC(=C)C(N)=O)C(O)=O is A non-proteinogenic L-alpha-amino acid that is L-glutamine in which the hydrogens attached to the carbon gamma to the carboxy group are replaced by a methylene group. It is also related to or classified as non-proteinogenic L-alpha-amino acid .
The molecule CCCCCCCCCCCCC(O)C(O)=O CCCCCCCCCCCCC(O)C(O)=O is A  long-chain fatty acid that is a derivative of myristic acid having a hydroxy substituent at C-2. It is a conjugate acid of 2-hydroxymyristate . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as long-chain fatty acid  .
The molecule CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C.Cl is the hydrochloride salt of acebutolol, prepared using equimolar amounts of acebutolol and hydrogen chloride. It has a role as an anti-arrhythmia drug, a beta-adrenergic antagonist, an antihypertensive agent and a sympathomimetic agent. It contains an acebutolol(1+).
The molecule CN1C=NC=C1CC(C(=O)[O-])[NH3+] is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-methylhistidine; major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 3-methylhistidine.
The molecule CCOC(=O)C1=CC=C(C=C1)N1NC(=O)\C(=C/C2=CC=C(O2)[N+]([O-])=O)C1=O CCOC(=O)C1=CC=C(C=C1)N1NC(=O)\C(=C/C2=CC=C(O2)[N+]([O-])=O)C1=O is A PYR-41 that has (E)-configuration. It is also related to or classified as PYR-41  .
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)C C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)C is N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule N[C@@H](CCC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)C(O)=O N[C@@H](CCC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)C(O)=O is the gamma-D-glutamyl derivative of meso-diaminopimelic acid. Minimal ligand of NOD1. It has the role of NOD1 agonist . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as tricarboxylic acid , D-glutamic acid derivative .
The molecule 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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)Cl)O)O)CO)OC)NC(=O)C)O)O)O is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the galactose 4-OH is replaced by chlorine and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\CCCCCCCC is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (6Z,9Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a (6Z,9Z)-octadecadienoic acid and an octadecanoic acid.
The molecule O=C1OCC2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(C[C@@H]5O[C@H]45)C)C)=O O=C1OCC2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(C[C@@H]5O[C@H]45)C)C)=O is Asperolide B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule CC(C)=CCC\C(C)=C\CC[C@](C)(O)[C@@H]1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1 CC(C)=CCC\C(C)=C\CC[C@](C)(O)[C@@H]1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1 is A triterpenoid produced by Colletotrichum gloeosporioides colleterpenol synthase from all-trans-hexaprenyl diphosphate. It is also related to or classified as tertiary alcohol  . It is also related to or classified as triterpenoid  . It is also related to or classified as macrocycle  . It is also related to or classified as olefinic compound .
The molecule C([C@H](C([O-])=O)[NH3+])CO C([C@H](C([O-])=O)[NH3+])CO is A D-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of D-homoserine; major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion  .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3OC C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3OC is 2-methoxy-N-[(4S,7R,8S)-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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCCCCCCCCCCCCCC is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate).
The molecule CCC(C)CCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O is a cationic sphingoid obtained by the protonation of the amino group of 14-methylhexadecasphingosine; major species at pH 7.3. It is a conjugate acid of a 14-methylhexadecasphingosine.
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]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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 A branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are connected branches consisting of N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl via (1->3) and (1->6) linkages respectively. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino oligosaccharide .
The molecule CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@@H]1C)C)OC)C CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@@H]1C)C)OC)C is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(C(C)C)CC=O C(C(C)C)CC=O is 4-methylpentanal. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as alpha-CH2-containing aldehyde  .
The molecule C([C@H](C([O-])=O)[NH3+])CCC C([C@H](C([O-])=O)[NH3+])CCC is A D-alpha-amino acid zwitterion arising from the transfer of a proton from the carboxy to the amino group of D-norleucine; major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion  .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA(4-).
The molecule CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC is a 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are both specified as linoleoyl. It has a role as a Brassica napus metabolite. It derives from a linoleic acid.
The molecule CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCOCC(=O)COP(=O)(O)O is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as (9Z,12Z,15Z)-octadecatrienyl. It is a conjugate acid of a 1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate(2-).
The molecule COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@@H]2[C@H](O)[C@H](C)OC(O)[C@H]2O)[C@H](OC)[C@]1(C)O COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@@H]2[C@H](O)[C@H](C)OC(O)[C@H]2O)[C@H](OC)[C@]1(C)O is an amido disaccharide comprising 4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranose linked through the anomeric carbon to the 3-hydroxy group of L-fucose. Its functional parent is L-fucopyranose . It is also related to or classified as amino disaccharide .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3 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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C(O)=O)C(O)(CC(O)=O)C(O)=O CC(C(O)=O)C(O)(CC(O)=O)C(O)=O is 2-methylcitric acid. Its functional parent is citric acid . It is a conjugate acid of 2-methylcitrate(3-) . It is also related to or classified as tricarboxylic acid .
The molecule OC\C=C/Cl OC\C=C/Cl is cis-3-chloroprop-2-en-1-ol. It has the role of mouse metabolite . It is also related to or classified as 3-chloroprop-2-en-1-ol  .
The molecule [O-]C([C@@H](CC(C)C)[NH3+])=O [O-]C([C@@H](CC(C)C)[NH3+])=O is A D-alpha-amino acid zwitterion arising from the transfer of a proton from the carboxy to the amino group of D-leucine; major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion  .
The molecule C1C[NH2+]C(C2=CC=CC=C21)CC3=CC=CC=C3 is the conjugate acid of 1-benzyl-1,2,3,4-tetrahydroisoquinoline arising from protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a (RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline.
The molecule COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)F)OC is a mixture comprising approximately equal amounts of (E)- and (Z)-fluomorph. It is used as an agrochemical fungicide for the control oomcyetes such as downey mildew on vegetables and grapes. It has a role as an antifungal agrochemical. It is a mixture and a morpholine fungicide. It contains a (Z)-flumorph and an (E)-flumorph.
The molecule CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C is 1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-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 C1=CC(=CC=C1CC(C(O)=O)N)N C1=CC(=CC=C1CC(C(O)=O)N)N is A phenylalanine derivative that is phenylalanine carrying an amino group at position 4 on the benzene ring. It is also related to or classified as phenylalanine derivative , substituted aniline , non-proteinogenic alpha-amino acid .