anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)[O-])CCC3)CO)=O)CC=4C=CC=CC4)=O)CCC2)=O)CCC1)[NH3+])N C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)[O-])CCC3)CO)=O)CC=4C=CC=CC4)=O)CCC2)=O)CCC1)[NH3+])N is A peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino and guanidino groups of [des-Phe(8), des-Arg(9)]-bradykinin. It is the major species at pH 7.3. It is a conjugate acid of [des-Phe(8), des-Arg(9)]-bradykinin . It is also related to or classified as peptide cation .
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)C(=O)C3=CC4=C(C=C3)OCO4 C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4 is N-[(5S,6S,9R)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-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 [H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2 [H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2 is A 3-hydroxy-5alpha-pregnan-20-one in which the hydroxy group at position 3 has alpha-configuration. It is a metabolite of the sex hormone progesterone and used for the treatment of postpartum depression in women. It has the role of antidepressant . It has the role of sedative . It has the role of intravenous anaesthetic . It has the role of GABA modulator . It has the role of human metabolite . It is also related to or classified as 3-hydroxy-5alpha-pregnan-20-one  .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O)O is a 4-hydroxy steroid that is estrone substituted by a hydroxy group at position 4. It has a role as an estrogen, a human urinary metabolite and a carcinogenic agent. It is a 4-hydroxy steroid, a 17-oxo steroid, a 3-hydroxy steroid and a catechol. It derives from an estrone.
The molecule [H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(O)=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1 [H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(O)=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1 is A cephalosporin compound having (R)-O-formylmandelamido and N-methylthiotetrazole side groups. It is used (as the sodium salt) as a progrug for cefamandole. It has the role of antibacterial agent . It has the role of prodrug . Its functional parent is cefamandole . It is a conjugate acid of O-formylcefamandole(1-) . It is also related to or classified as cephalosporin  . It is also related to or classified as formate ester .
The molecule CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C is A triazole insecticide that is 1H-1,2,4-triazole which is substituted at positions 1, 3, and 5 by N,N-dimethylaminocarbonyl, tert-butyl, and (2-ethoxy-2-oxoethyl)sulfanediyl groups, respectively. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as ethyl ester  . It is also related to or classified as aryl sulfide , triazole insecticide .
The molecule N[C@@H](Cc1ccc(O)c(F)c1)C(O)=O N[C@@H](Cc1ccc(O)c(F)c1)C(O)=O is 3-fluoro-L-tyrosine.  It is also related to or classified as 3-fluorotyrosine  . It is also related to or classified as L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C is 2-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-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 C(CCCCCCCC)CCCN(CCCCCCCCCCCC)CCCCCCCCCCCC C(CCCCCCCC)CCCN(CCCCCCCCCCCC)CCCCCCCCCCCC is A tertiary amine consisting of three dodecyl groups attached to a central nitrogen. It has the role of ionophore . It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as tertiary amine  .
The molecule CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC is an amphipathic bisbiguanide with a structure consisting of two (2-ethylhexyl)guanide units linked by a hexamethylene bridge. It has the role of antibacterial agent . It is also related to or classified as biguanides .
The molecule C[C@@]12CC[C@@]3([C@H]4CC=C5[C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CC[C@@H](C5(C)C)O)C is a pentacyclic triterpenoid that is picene which has been fully hydrogenated except for a double bond between the 4a and 5 positions and is substituted by methyl groups at the 4, 4, 6bbeta, 8abeta, 11, 11, 12balpha and 14bbeta positions, and by a hydroxy group at the 3beta position. It is a pentacyclic triterpenoid and a secondary alcohol.
The molecule CC(=O)N[C@@H]1C(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O CC(=O)N[C@@H]1C(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O is A carbohydrate acid derivative that is D-mannopyranuronic acid in which the hydroxy group at position 2 is substituted by an acetamido group. Its functional parent is D-mannonic acid . It is also related to or classified as carbohydrate acid derivative .
The molecule OC(=O)C=N OC(=O)C=N is A dehydroamino acid derived from glycine. It has the role of Escherichia coli metabolite . It is a conjugate acid of dehydroglycinate .  It is also related to or classified as imine  . It is also related to or classified as dehydroamino acid .
The molecule S1C(C=2C=C(NC(=O)C2C#N)C=3OC=CC3)=CC=C1 S1C(C=2C=C(NC(=O)C2C#N)C=3OC=CC3)=CC=C1 is 6-(2-furyl)-2-hydroxy-4-(2-thienyl)nicotinonitrile. It is also related to or classified as nitrile  . It is also related to or classified as pyridines .
The molecule C1=C(C=CC(=C1)C)SC C1=C(C=CC(=C1)C)SC is an aryl sulfide that is thioanisole in which the hydrogen at the para position has been replaced by a methyl group. It is also related to or classified as toluenes , aryl sulfide .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=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 (12Z,15Z,18Z,21Z)-tetracosatetraenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA(4-).
The molecule NC(CC1=CC2=CC=CC=C2C=C1)C(O)=O NC(CC1=CC2=CC=CC=C2C=C1)C(O)=O is an alanine derivative that is alanine substituted by a naphthalen-2-yl group at position 3. It is also related to or classified as alanine derivative , naphthalenes , non-proteinogenic alpha-amino acid .
The molecule N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(O)=O N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(O)=O is A 3-naphthalen-2-ylalanine that has L-confliguration. It is also related to or classified as 3-naphthalen-2-ylalanine  .
The molecule COC1=C(C(=CC=C1)OCC2=CC=C(C=C2)Cl)C#N COC1=C(C(=CC=C1)OCC2=CC=C(C=C2)Cl)C#N is 2-[(4-chlorophenyl)methoxy]-6-methoxybenzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .
The molecule c1cnc2ncoc2c1 c1cnc2ncoc2c1 is oxazolo[4,5-b]pyridine. It is also related to or classified as mancude organic heterobicyclic parent , oxazolopyridine .
The molecule CCCCCCCC\C=C/CCCCCCCCCC([O-])=O CCCCCCCC\C=C/CCCCCCCCCC([O-])=O is A very long-chain fatty acid anion that is the conjugate base of gondoic acid, formed by deprotonation of the carboxylic acid group. It has the role of plant metabolite . It has the role of human metabolite .  It is also related to or classified as icosenoate  .  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as icosanoid anion , unsaturated fatty acid anion .
The molecule COc1cc(CCCO)cc2cc(oc12)-c1ccc2OCOc2c1 COc1cc(CCCO)cc2cc(oc12)-c1ccc2OCOc2c1 is A member of the class of 1-benzofurans that is 1-benzofuran substituted by a methoxy group at position 7, a 1,3-benzodioxol-5-yl group at position 2 and a 3-hydroxypropyl group at position 5. It has been isolated from Styrax agrestis. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as aromatic ether , benzodioxoles , 1-benzofurans .
The molecule CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)[O-])C(C)(CCC=C(C)C)C=C)O)OC is an organic anion that is the conjugate base of 6-linalyl-2-O,3-dimethylflaviolin, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 6-linalyl-2-O,3-dimethylflaviolin.
The molecule CNC(=O)Oc1cc(C)cc(C)c1 CNC(=O)Oc1cc(C)cc(C)c1 is XMC. It has the role of agrochemical . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 3,5-xylenol . Its functional parent is methylcarbamic acid . It is also related to or classified as carbamate ester .
The molecule C=1(C(=CC=CC1)Cl)C=2C(=C(C=CC2)O)O C=1(C(=CC=CC1)Cl)C=2C(=C(C=CC2)O)O is A hydroxybiphenyl that is catechol in which the hydrogen at position 3 has been replaced by a 2-chlorophenyl group. Its functional parent is biphenyl-2,3-diol . It is also related to or classified as hydroxybiphenyls  . It is also related to or classified as catechols  . It is also related to or classified as monochlorobenzenes .
The molecule [O-]C(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O [O-]C(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O is A hydroxy fatty acid anion that is the conjugate base of ricinoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  .  It is also related to or classified as monounsaturated fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion .
The molecule Cl.Cl.C=1C(=C(C=C2C1CCN3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])NCCC=5C4=CC(=C(C5)OC)OC)CC)OC)OC.O Cl.Cl.C=1C(=C(C=C2C1CCN3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])NCCC=5C4=CC(=C(C5)OC)OC)CC)OC)OC.O is A hydrate that is the monohydrate of the dihydrochloride salt of emetine. It has the role of emetic . It has the role of anticoronaviral agent . It has the role of antiviral agent . It has the role of antineoplastic agent . It has the role of antiprotozoal drug . It has the role of antimalarial . It has the role of protein synthesis inhibitor . It has the role of autophagy inhibitor . It is also related to or classified as hydrate , hydrochloride .
The molecule [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)OCCCC2=CC=3C=C(C=4C=CC5=C(C4)OCO5)OC3C(=C2)OC)CO)O)O [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)OCCCC2=CC=3C=C(C=4C=CC5=C(C4)OCO5)OC3C(=C2)OC)CO)O)O is A beta-D-glucoside that is egonol in which the hydroxy hydrogen has been replaced by a beta-D-glucosyl residue. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of rat metabolite . Its functional parent is egonol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as aromatic ether , benzodioxoles , 1-benzofurans , monosaccharide derivative , biaryl .
The molecule C([C@H](C(=O)O)N)C(=O)N is an optically active form of asparagine having D-configuration. It is a D-alpha-amino acid and an asparagine. It is a conjugate base of a D-asparaginium. It is a conjugate acid of a D-asparaginate. It is an enantiomer of a L-asparagine. It is a tautomer of a D-asparagine zwitterion.
The molecule CCCCC(N)C(O)=O CCCCC(N)C(O)=O is an alpha-amino acid that is caproic acid substituted by an amino group at position 2. Its functional parent is hexanoic acid . It is also related to or classified as non-proteinogenic alpha-amino acid .
The molecule COC1=C(C=C(C(=C1)C(=O)OCC(=O)NC2=C(C=C(C=N2)Cl)Cl)NC(=O)C3=CC=CO3)OC COC1=C(C=C(C(=C1)C(=O)OCC(=O)NC2=C(C=C(C=N2)Cl)Cl)NC(=O)C3=CC=CO3)OC is 2-[[2-furanyl(oxo)methyl]amino]-4,5-dimethoxybenzoic acid [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] ester. It is also related to or classified as furans , aromatic amide .
The molecule CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H](CCCCO1)C)[C@H](C)CO)C CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H](CCCCO1)C)[C@H](C)CO)C is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=CC=C(C=C1)C2=NC(C3=C(N2)N(C(=O)NC3=O)C4=CC=C(C=C4)F)(C(F)(F)F)C(F)(F)F CC1=CC=C(C=C1)C2=NC(C3=C(N2)N(C(=O)NC3=O)C4=CC=C(C=C4)F)(C(F)(F)F)C(F)(F)F is 1-(4-fluorophenyl)-7-(4-methylphenyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as pyrimidopyrimidine .
The molecule CC(C)[C@@H]1CC\C(C)=C\CCC(C)(O)\C=C\1 CC(C)[C@@H]1CC\C(C)=C\CCC(C)(O)\C=C\1 is A sesquiterpenoid that is cyclodeca-2,7-diene substituted by methyl, hydroxy, isoproyl, and methyl groups at positions 1, 1, 4S and 7, respectively. It has the role of volatile oil component . It is also related to or classified as tertiary allylic alcohol  . It is also related to or classified as sesquiterpenoid , carbocyclic compound .
The molecule C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N is A UDP-amino sugar having 2-acetamido-4-amino-2,4,6-trideoxy-D-glucose as the sugar component. Its functional parent is UDP-D-glucosamine . It is a conjugate acid of UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose(1-) . It is also related to or classified as UDP-amino sugar .
The molecule O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCCCC(C1)NC4=C(C(=O)N[C@@H](C(=O)N/C=C/C=5C6=C(C=CC=C6)NC5)C)C=CC=C4)C)C)CC(C)C O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCCCC(C1)NC4=C(C(=O)N[C@@H](C(=O)N/C=C/C=5C6=C(C=CC=C6)NC5)C)C=CC=C4)C)C)CC(C)C is Aspochalamin D. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NC(=O)CO)O)O)O is an N-acylglucosamine where the N-acyl group is specified as glycoloyl and the configuration of the glucosamine is beta-D. It has a role as an epitope. It is a N-acyl-hexosamine, an amino monosaccharide and a N-acylglucosamine.
The molecule C=1C(=CC=CC1)COC(N[C@H](C(N[C@H](C(N[C@H](/C=C/C(OCC)=O)C[C@H]2C(NCC2)=O)=O)CC=3C=CC=CC3)=O)COC(C)(C)C)=O C=1C(=CC=CC1)COC(N[C@H](C(N[C@H](C(N[C@H](/C=C/C(OCC)=O)C[C@H]2C(NCC2)=O)=O)CC=3C=CC=CC3)=O)COC(C)(C)C)=O is A secondary carboxamide resulting from the formal condensation of the carboxy group of N-[(benzyloxy)carbonyl]-O-tert-butyl-L-serine with the primary amino group of ethyl (2E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(L-phenylalanylamino)pent-2-enoate. It is a potent enterovirus 3C protease inhibitor with EC50 of 180 nM against enterovirus 71 (EV71) and 60 nM against human rhinovirus 14 in a live virus-cell-based assay. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It has the role of antiviral agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as ethyl ester  . It is also related to or classified as ether  . It is also related to or classified as enoate ester  . It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as L-serine derivative , L-phenylalanine derivative , benzyl ester .
The molecule FC(F)(F)C=1NC(=C(C1)C(O)=O)C FC(F)(F)C=1NC(=C(C1)C(O)=O)C is PQH.  It is also related to or classified as carboxylic acid  . It is also related to or classified as pyrroles .
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=NC=C3)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=NC=C3)C is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-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 O(C(=O)CCCCCC/C=C/C/C=C/C\C=C\CCCCC)C O(C(=O)CCCCCC/C=C/C/C=C/C\C=C\CCCCC)C is Dihomo-I3-linolenic acid methyl ester. It is also related to or classified as fatty acid methyl ester  .
The molecule CCCCCCCC\C=C/CCCCCCCCO CCCCCCCC\C=C/CCCCCCCCO is A long chain fatty alcohol that is octadecanol containing a double bond located at position 9 (the Z-geoisomer). It has the role of metabolite . It has the role of nonionic surfactant . It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as fatty alcohol 18:1  .
The molecule CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as myristoyl and oleoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a tetradecanoate ester. It derives from an oleic acid. It is a tautomer of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule [NH2+]=C1NC2[C@H]3[C@H]4C5(O)O[C@H]([C@@]4(CO)O)[C@H](O)[C@]3([C@@H]5O2)N1 [NH2+]=C1NC2[C@H]3[C@H]4C5(O)O[C@H]([C@@]4(CO)O)[C@H](O)[C@]3([C@@H]5O2)N1 is candidate tetrodotoxin biosynthetic intermediate isolated from the Okinawan newt Cynops ensicauda popei in Kudo et al. 2014. It is also related to or classified as organic molecular entity .
The molecule O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)c(O)c1)c1ccc(O)cc1 O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)c(O)c1)c1ccc(O)cc1 is A norlignan that is a derivative of sugiresinol in which the aromatic ring B has an additional hydroxy substituent. Its functional parent is sugiresinol . It is also related to or classified as norlignan .
The molecule CCCCC1=C2CCCC2=C3C4=C(C(=NC=N4)SCCN(C)C)SC3=N1 CCCCC1=C2CCCC2=C3C4=C(C(=NC=N4)SCCN(C)C)SC3=N1 is LSM-22688. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule [H][C@@]12CC[C@@](C)(C=C)[C@@H](C(C)=C)[C@]1([H])C2(C)C [H][C@@]12CC[C@@](C)(C=C)[C@@H](C(C)=C)[C@]1([H])C2(C)C is A carbobicyclic compound that is 7,7-dimethylbicyclo[4.1.0]heptane substituted by prop-1-en-2-yl, ethenyl and methyl groups at positions 2, 3 and 3, respectively (the 1R,2R,3S,6R-stereoisomer). It is a sesquiterpene isolated from the leaves of several plant species. It has the role of volatile oil component . It is also related to or classified as a bicycloelemene  . It is also related to or classified as sesquiterpene  . It is also related to or classified as carbobicyclic compound .
The molecule OCCC1=CC=C(O)C=C1 OCCC1=CC=C(O)C=C1 is A phenol substituted at position 4 by a 2-hydroxyethyl group. It has the role of geroprotector . It has the role of antioxidant . It has the role of cardiovascular drug . It has the role of anti-arrhythmia drug . It has the role of protective agent . It has the role of plant metabolite . It has the role of fungal metabolite . Its functional parent is 2-phenylethanol . It is also related to or classified as phenols  .
The molecule C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+] is an ammonium ion obtained by the protonation of all four amino groups of spermine. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate acid of a spermine.
The molecule O1C(O)[C@H](OC(C(C)(C)O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-] O1C(O)[C@H](OC(C(C)(C)O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-] is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 2''-O-(2-hydroxyisobutanoyl)-ADP-D-ribose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule CCCC[C@H](N)C([O-])=O CCCC[C@H](N)C([O-])=O is an L-alpha-amino acid anion that is the  conjugate base of L-norleucine. Its functional parent is hexanoate . It is also related to or classified as L-alpha-amino acid anion  .
The molecule [H][C@@]1(CC[C@]2(C)C[C@@]3([H])C(C[C@@]12[H])=C(C)[C@@]12CC[C@@H](C)[C@]1([H])CC[C@@]32C)C(C)C [H][C@@]1(CC[C@]2(C)C[C@@]3([H])C(C[C@@]12[H])=C(C)[C@@]12CC[C@@H](C)[C@]1([H])CC[C@@]32C)C(C)C is A sesterterpene produced by a sesterterpene synthase gene identified in the plant Arabidopsis thaliana. It has the role of Arabidopsis thaliana metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as carbopentacyclic compound .
The molecule CCCCCCCCCCCC(O)CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O CCCCCCCCCCCC(O)CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O is UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine. It has the role of Escherichia coli metabolite . Its functional parent is UDP-D-glucosamine . It is a conjugate acid of UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine(2-) . It is also related to or classified as UDP-amino sugar .
The molecule CC(=O)N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O CC(=O)N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O is an L-tyrosine derivative in which an L-tyrosine core has two chloro substituents at each position ortho to the benzyl hydroxy group and an acetyl substituent on the nitrogen atom. It is also related to or classified as dichlorobenzene  . It is also related to or classified as L-tyrosine derivative .
The molecule CCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of octanoic acid with the hydroxy group of all-trans-retinol. It derives from an octanoic acid.
The molecule C1=C2CCN([C@](C2=C(C=3OCOC13)OC)([C@H](C=4C=CC(=C(C4C=O)OC)OC)OC(C)=O)[H])C C1=C2CCN([C@](C2=C(C=3OCOC13)OC)([C@H](C=4C=CC(=C(C4C=O)OC)OC)OC(C)=O)[H])C is A benzylisoquinoline alkaloid that is 3-O-acetyl-4'-O-demethylpapaveroxine in which the phenolic hydroxy group has been converted to the corresponding methyl ether. An intermediate in the biosynthesis of noscarpine in the opium poppy, Papaver somniferum. It has the role of plant metabolite . Its functional parent is 3-O-acetyl-4'-O-demethylpapaveroxine .     It is also related to or classified as acetate ester  . It is also related to or classified as benzaldehydes , benzylisoquinoline alkaloid , organic heterotricyclic compound , aromatic ether , tertiary amino compound , cyclic acetal .
The molecule CCCC[C@H]([NH3+])C([O-])=O CCCC[C@H]([NH3+])C([O-])=O is an L-alpha-amino acid zwitterion obtained from L-2-aminohexanoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .
The molecule CCCCOC(=O)CNC1=NNC(=NC1=O)SCC(=O)OCC CCCCOC(=O)CNC1=NNC(=NC1=O)SCC(=O)OCC is 2-[[3-[(2-ethoxy-2-oxoethyl)thio]-5-oxo-2H-1,2,4-triazin-6-yl]amino]acetic acid butyl ester. It is also related to or classified as alpha-amino acid ester  .
The molecule [C@@H](C(=O)O)(C=C)N [C@@H](C(=O)O)(C=C)N is A non-proteinogenic L-alpha-amino acid with a structure in which a vinyl group is bonded to the alpha-carbon of glycine. It has the role of EC 4.4.1.14 (1-aminocyclopropane-1-carboxylate synthase) inhibitor . It is also related to or classified as glycine derivative , non-proteinogenic L-alpha-amino acid .
The molecule O=C1N[C@H](C(=O)N[C@H]1C(O)C=2C3=C(C(=C(CC=C(C)C)C=C3)CC=C(C)C)NC2C(C=C)(C)C)C O=C1N[C@H](C(=O)N[C@H]1C(O)C=2C3=C(C(=C(CC=C(C)C)C=C3)CC=C(C)C)NC2C(C=C)(C)C)C is Arestrictin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .