anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5 C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5 is (6S,7R,8R)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule O([C@H]1N(C(=O)[C@@H](O)[C@@H]([C@@H]1C2=CC=CC=C2)C3=CC=CC=C3)C)C O([C@H]1N(C(=O)[C@@H](O)[C@@H]([C@@H]1C2=CC=CC=C2)C3=CC=CC=C3)C)C is A 3-hydroxy-6-methoxy-1-methyl-4,5-diphenyl-2-piperidinone in which positions 3,4,5 and 6 have S,S,R,R stereochemistry, respectively. It has the role of plant metabolite . It is also related to or classified as 3-hydroxy-6-methoxy-1-methyl-4,5-diphenyl-2-piperidinone  .
The molecule C=1C(=CC=CC1)C(=O)N[C@H](COC([C@H](CC=2C=CC=CC2)NC(C=3C=CC=CC3)=O)=O)CC=4C=CC=CC4 C=1C(=CC=CC1)C(=O)N[C@H](COC([C@H](CC=2C=CC=CC2)NC(C=3C=CC=CC3)=O)=O)CC=4C=CC=CC4 is A carboxylic ester resulting from the formal condensation of the carboxy group of N-benzoyl-L-phenylalanine with the hydroxy group of N-benzoyl-L-phenylalaninol. A metabolite found in several Pencillium and Aspergillus species, as well as in plants as a product of endophytic fungi. It has the role of antineoplastic agent . Its functional parent is N-benzoyl-L-phenylalaninol . Its functional parent is N-benzoyl-L-phenylalanine .  It is also related to or classified as carboxylic ester  . It is also related to or classified as benzamides , L-phenylalanine derivative .
The molecule C[C@@H](NC(=O)C)P(=O)(O)[O-] is an organophosphonate oxoanion that is the conjugate base of [(1S)-1-acetamidoethyl]phosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a [(S)-1-acetamidoethyl]phosphonic acid.
The molecule N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O is A glycosyl glycoside derivative consisting of a 2-amino-2-deoxy-D-glucopyranose residue and a D-galactopyranose residue joined in sequence by a (1<->1) glycosidic bond. Its functional parent is D-Glcp-(1<->1)-D-Galp . It is also related to or classified as primary amino compound , glycosyl glycoside derivative .
The molecule [H]OB([O-])O[H] [H]OB([O-])O[H] is dihydrogenborate. It is a conjugate acid of hydrogenborate . It is also related to or classified as borate ion .
The molecule CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C(O)=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C(O)=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 is an N-(adenosin-N(6)-ylcarbonyl)threonine in which the adenosine ring is carrying a 2-methylthio substituent. Its functional parent is adenosine . It is also related to or classified as N-(adenosin-N(6)-ylcarbonyl)threonine , L-threonine derivative .
The molecule C(NCC(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)O)CCCCN=[N+]=[N-])CCC(=O)O)=O)CCC(N)=O)C)=O)CC=1C=CC(=CC1)O)CC(=O)O)=O)CC=2C=CC=CC2)=O)CC(C)C)CC(=O)O)=O)CCCCN)=O)C(C)C)CC(=O)O)=O)CCCCN)([C@H](CC=3C=CC(=CC3)O)NC(CCSCCC(OCCOCCOCCOCCC(NCCSCCCO[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)=O)=O)=O C(NCC(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)O)CCCCN=[N+]=[N-])CCC(=O)O)=O)CCC(N)=O)C)=O)CC=1C=CC(=CC1)O)CC(=O)O)=O)CC=2C=CC=CC2)=O)CC(C)C)CC(=O)O)=O)CCCCN)=O)C(C)C)CC(=O)O)=O)CCCCN)([C@H](CC=3C=CC(=CC3)O)NC(CCSCCC(OCCOCCOCCOCCC(NCCSCCCO[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)=O)=O)=O is A glycopeptide that is the combined B- and T-cell epitope of Candida albicans cell wall beta1,2-mannotriose and the cell wall peptide Fba (derived from fructose-bisphosphate aldolase), the peptide moiety consisting of the amino acid sequence Tyr-Gly-Lys-Asp-Val-Lys-Asp-Leu-Phe-Asp-Tyr-Ala-Gln-Glu. It has the role of epitope . It is also related to or classified as azide  . It is also related to or classified as glycopeptide  .
The molecule [C@]12([C@H](C[C@@]([C@H](C[C@H]3OC(C([C@@H]3[C@@H](C1)OC(=O)C(C)CC)=C)=O)C)(O2)O)O)C [C@]12([C@H](C[C@@]([C@H](C[C@H]3OC(C([C@@H]3[C@@H](C1)OC(=O)C(C)CC)=C)=O)C)(O2)O)O)C is an organic heterocricyclic compound and germacranolide with formula C20H30O7 isolated from Viguiera linearis. It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as gamma-lactone  .    It is also related to or classified as carboxylic ester  . It is also related to or classified as organic heterotricyclic compound , bridged compound , cyclic hemiketal , germacranolide , sesquiterpenoid .
The molecule CC(C)(CNC(=O)CC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2)N.C(=C\\C(=O)O)\\C(=O)O is the maleic acid salt of arterolane. It is an antimalarial drug used as a fixed combination with piperaquine. It has a role as an antiplasmodial drug and an antimalarial. It contains an arterolane(1+).
The molecule O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CCCCC=CCC=CCC O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CCCCC=CCC=CCC is (3E,8Z,11Z)-tetradecatrienoyl-CoA(4-). It is also related to or classified as trans-3-enoyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .
The molecule S(O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)OC[C@H]3O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)O[C@@H]1CO)(O)(=O)=O S(O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)OC[C@H]3O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)O[C@@H]1CO)(O)(=O)=O is [(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .
The molecule [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@H]6O)CO)OCCCCCC(OC)=O)O)O)O)O)O [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@H]6O)CO)OCCCCCC(OC)=O)O)O)O)O)O is A glycoside that consists of six beta-D-glucose residues  all linked sequentially (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It has the role of epitope . It is also related to or classified as glycoside  . It is also related to or classified as methyl ester  . It is also related to or classified as hexasaccharide derivative .
The molecule O=C([O-])C(NC(=O)C(NC(=O)CCC(NC(=O)C(NC(=O)C(OC1C(OC2OC(CO)C(O)C(O)C2NC(=O)C)C(OC(O)C1NC(=O)C)CO)C)C)C(=O)[O-])CCCC(C(=O)[O-])[NH3+])C O=C([O-])C(NC(=O)C(NC(=O)CCC(NC(=O)C(NC(=O)C(OC1C(OC2OC(CO)C(O)C(O)C2NC(=O)C)C(OC(O)C1NC(=O)C)CO)C)C)C(=O)[O-])CCCC(C(=O)[O-])[NH3+])C is major species at pH 7.3. It is also related to or classified as N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine(2-)  .
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C is isorhamnetin-3-O-rutinoside. It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , disaccharide derivative .
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@@](C)(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)CO)O)O)O is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a glucosyl residue at C-20 and a rhamnosylglucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside.
The molecule [Ca+2].O(C(C(O[H])(C([O-])=O)[H])(C([O-])=O)[H])[H] [Ca+2].O(C(C(O[H])(C([O-])=O)[H])(C([O-])=O)[H])[H] is calcium tartrate. It is also related to or classified as tartrate salt , organic calcium salt .
The molecule CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4CC4 CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4CC4 is cyclopropyl-[(8S,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C=1(C=C(C=CC1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C=C/C(=O)[O-])O C=1(C=C(C=CC1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C=C/C(=O)[O-])O is A hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-O-beta-D-glucosyl-trans-caffeic acid. The major specides at pH 7.3. Its functional parent is trans-caffeate . It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule O1C=2C(C(=O)C(OC3OC[C@H](O)[C@H](O)[C@H]3O)=C1C4=CC(O)=C(O)C=C4)=C(O)C=C(OC5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C2 O1C=2C(C(=O)C(OC3OC[C@H](O)[C@H](O)[C@H]3O)=C1C4=CC(O)=C(O)C=C4)=C(O)C=C(OC5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C2 is quercetin 3-O-arabinoside 7-O-rhamnoside. It is also related to or classified as trihydroxyflavone , disaccharide derivative , quercetin O-glycoside .
The molecule C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1N=C(NC3=O)[O-])O)O)O is the hexaanion of coenzyme alpha-F420-3 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3. It is a ribitol phosphate and a tetracarboxylic acid anion. It is a conjugate base of a coenzyme alpha-F420-3(5-).
The molecule CCCC(=O)CC(=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 CCCC(=O)CC(=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 is the organophosphate oxoanion that is the tetraanion formed from 3-oxohexanoyl-CoA by loss of two protons from the 5'-diphospho linkage and two protons from the 3'-phospho group; major micropspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule [H][C@@]12C[C@@](C[C@H](N)C(O)=O)(O[C@]1([H])[C@H](NC)[C@H](O)CO2)C(O)=O [H][C@@]12C[C@@](C[C@H](N)C(O)=O)(O[C@]1([H])[C@H](NC)[C@H](O)CO2)C(O)=O is A furopyran that is (3aR,7aR)-hexahydro-2H-furo[3,2-b]pyran substituted by carboxy, (2S)-2-amino-2-carboxyethyl, hydroxy and methylamino groups at positions 2, 2, 6, and 7, respectively (the 2R,3aR,6S,7R,7aR-stereoisomer). A convulsant isolated from the marine sponge Dysidea herbacea that has high affinity for kainate ionotropic glutamate receptors. It has the role of excitatory amino acid agonist . It has the role of neurotoxin . It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as hydroxy carboxylic acid , amino dicarboxylic acid , secondary amino compound , furopyran .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3 C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3 is N-[(3S,9S,10S)-9-[[benzenesulfonyl(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]-4-(dimethylamino)butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2 is the N-substituted diamine that is 1,4-phenylenediamine substituted at one N with an isopropyl group and at the other with a phenyl group. It has a role as an antioxidant and an allergen.
The molecule N(C(C(C(NCCN(CC(NCCN)=O)CC(NCCN)=O)=O)CCOCCOCCN=[N+]=[N-])=O)CCN(CC(NCCN)=O)CC(NCCN)=O N(C(C(C(NCCN(CC(NCCN)=O)CC(NCCN)=O)=O)CCOCCOCCN=[N+]=[N-])=O)CCN(CC(NCCN)=O)CC(NCCN)=O is A dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl branch and with a 2-[2-(2-azidoethoxy)ethoxy]ethyl substituent at C-2. It is also related to or classified as dendrimer macromolecule .
The molecule C1=CC(=C(C=C1/C=C/C(O[C@@H]2[C@H](O)C[C@](C[C@H]2O)(C(OC)=O)O)=O)O)O C1=CC(=C(C=C1/C=C/C(O[C@@H]2[C@H](O)C[C@](C[C@H]2O)(C(OC)=O)O)=O)O)O is 4-O-E-caffeoylquinic acid methyl ester. Its functional parent is 4-O-trans-caffeoylquinic acid . It is also related to or classified as quinic acid .
The molecule C[C@H]1[C@@]2(O1)CC(=C)[C@@](C(=O)OCC3=CC[N+]4([C@H]3[C@@H](CC4)OC2=O)[O-])(C)O is a pyrrolizine alkaloid that is jacozine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a spiro-epoxide, a tertiary alcohol and a tertiary amine oxide. It derives from a jacozine.
The molecule C(=C\C/C=C\C/C=C\CCCCCC([O-])=O)\C/C=C\CCCCC C(=C\C/C=C\C/C=C\CCCCCC([O-])=O)\C/C=C\CCCCC is A polyunsaturated fatty acid anion that is the conjugate base of all-cis-docosa-7,10,13,16-tetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative  . It is also related to or classified as docosatetraenoate  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as polyunsaturated fatty acid anion .
The molecule O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCCCC=CCC=CCC O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCCCC=CCC=CCC is (2E,8Z,11Z)-tetradecatrienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-)  .
The molecule [H+].[Cl-].COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC [H+].[Cl-].COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC is the hydrochloride salt of erlotinib. It has the role of antineoplastic agent . It has the role of protein kinase inhibitor .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as hydrochloride .
The molecule CS(O)(=O)=O.CS(O)(=O)=O.Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1 CS(O)(=O)=O.CS(O)(=O)=O.Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1 is the dimethanesulfonate salt of almitrine. It has the role of central nervous system stimulant . It is also related to or classified as methanesulfonate salt .
The molecule C[C@@H]1C(=O)N(CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C C[C@@H]1C(=O)N(CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C is LSM-42004. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO is an amino heptasaccharide consisting of a beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc tetrasaccharide backbone, to the galactosyl residue distal to the reducing end is (1->4)-linked a beta-DGlcNAc residue, while Neu5Ac residues are linked to this same galactosyl residue and the GlcNAc residue via (2->3) and (2->6) glycosidic linkages respectively. An antigen for the monoclonal antibody RM2, it is used as a histological marker for prostate cancer. It is also related to or classified as neuraminic acids , amino heptasaccharide .
The molecule C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@H]1O C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@H]1O is GDP-6-deoxy-alpha-D-talose. It is a conjugate acid of GDP-6-deoxy-alpha-D-talose(2-) . It is also related to or classified as GDP-hexose  .
The molecule OC(=O)[C@H](CS(O)(=O)=O)OP(O)(O)=O OC(=O)[C@H](CS(O)(=O)=O)OP(O)(O)=O is (2R)-O-phospho-3-sulfolactic acid. Its functional parent is rac-lactic acid . It is a conjugate acid of (2R)-2-O-phosphonato-3-sulfonatolactate(4-) . It is also related to or classified as carboxyalkyl phosphate , carboxyalkanesulfonic acid .
The molecule CNC(=O)[C@@]1(C(=O)C2=C(C3=C(C4=CC=CC=C4N31)OC)NC5=C2C=C(C=C5)Cl)O is an organic heteropentacyclic compound that is cladoniamide E in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heteropentacyclic compound, an organochlorine compound, a tertiary alcohol and a secondary carboxamide.
The molecule CC/C=C\\C[C@@H]1[C@@H](CCC1=O)CCCCCCCC(=O)O is a carbocyclic fatty acid that is octanoic (caprylic) acid substituted at position 8 by a 3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl group (the 1R,2R-diastereomer). It is a carbocyclic fatty acid, an oxo fatty acid and a monounsaturated fatty acid. It derives from an octanoic acid. It is a conjugate acid of an 8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoate.
The molecule CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C is a phosphatidylcholine 36:0 in which the acyl groups at positions 1 and 2 are tetradecanoyl and docosanoyl respectively. It is a phosphatidylcholine 36:0 and a tetradecanoate ester. It derives from a docosanoic acid.
The molecule O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO is A tetrasaccharide that is beta-lactose in which the hydroxy groups at the 3 and 2' positions have each been glycosylated by an alpha-L-fucosyl group. Its functional parent is beta-lactose . Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-Glcp . It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp  . It is also related to or classified as tetrasaccharide  .
The molecule CC/C=C\\C/C=C\\[C@@H](/C=C\\CCCCCCCC(=O)O)OO is a hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 11 of (9Z,12Z,15Z)-octadecatrienoic acid by a hydroperoxy group (the 11R-stereoisomer). It derives from an alpha-linolenic acid. It is a conjugate acid of a (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate.
The molecule COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O is a flavonolignan isolated from Silybum marianum and has been shown to exhibit inhibitory activities against lipoxygenase and prostaglandin synthetase. It has a role as a radical scavenger, a lipoxygenase inhibitor, a prostaglandin antagonist and a metabolite. It is a flavonolignan, a member of 1-benzofurans, a polyphenol, an aromatic ether and a secondary alpha-hydroxy ketone.
The molecule O=C(O)[C@H]1N=C(C=2NC3=C(C2C1)NC([C@](O)(C(=O)C)C)=C3)C O=C(O)[C@H]1N=C(C=2NC3=C(C2C1)NC([C@](O)(C(=O)C)C)=C3)C is Subtipyrroline B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC(=C)C(CC1=C2C(=C(C3=C1OC4=C(C3=O)C=C(C=C4)O)O)C=CC(O2)(C)C)OO is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by a 2-hydroperoxy-3-methylbut-3-en-1-yl moiety at position 12, hydroxy groups at positions 5 and 8 and geminal methyl groups at position 2. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, a member of pyranoxanthones and a peroxol.
The molecule C1=CC(=C(C=C1CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 2, 4, 6, 3' and 4' respectively. It has been isolated from Alphitonia excelsa. It has a role as a plant metabolite. It derives from an aurone.
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]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O)O is a glucotriose that is alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranoside in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranoside. An unusual trisaccharide abundant in the silverleaf whitefly, Bemisia argentifolii. It is a glucotriose and a glycosyl glycoside derivative.
The molecule C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O)CO)O)O)O)O)O)O)O is a xylose phosphate that is 3-O-(6-O-phosphono-alpha-D-mannopyranosyl)-alpha-D-mannopyranose in which the dihydrogen phosphate group is condensed with the anomeric hydroxy group of alpha-D-xylose. It is a conjugate acid of a 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose(1-).
The molecule Oc1c(O)c(=O)c1=O Oc1c(O)c(=O)c1=O is A carbon oxoacid that consists of 1,2-diketocyclobut-3-ene bearing two enolic hydroxy substituents at positions 3 and 4. It has the role of metabolite . It is a conjugate acid of hydrogensquarate . It is also related to or classified as carbon oxoacid , alicyclic ketone .
The molecule CCCCC/C=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 trans-2,3-didehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans-oct-2-enoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-), a medium-chain fatty acyl-CoA(4-) and a 4-saturated trans-2-enoyl-CoA(4-). It is a conjugate base of a trans-oct-2-enoyl-CoA.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O)O is a linear amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.