mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC)O</smiles> is a C20 dihydroceramide in which the ceramide N-acyl group is specified as tetradecanoyl (myristoyl). It is a C20 dihydroceramide and a Cer(d34:0).
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CN=CC=C4</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cc1ncc(C[n+]2csc(CC([O-])=O)c2C)c(N)n1</smiles> is an ammonium betaine that is the conjugate base of thiamine(1+) carboxylic acid arising from the deprotonation of the carboxy group. It is also related to or classified as vitamin B1, ammonium betaine.
The molecule <smiles>OC[C@H]1OC(Oc2c(oc3ccccc3c2=O)-c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is flavonol substituted by a beta-D-galactopyranosyl moiety at position 3 vis a glycosidic linkage. Its functional parent is flavonol. It is also related to or classified as D-galactoside . It is also related to or classified as glycosyloxyflavone . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])OP(=O)([O-])OCC[NH3+])CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])OP(=O)([O-])OCC[NH3+])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino groups of lipid A 1,4'-bis(2-aminoethyl diphosphate); major species at pH 7.3. It is a conjugate base of a lipid A 1,4'-bis(2-aminoethyl diphosphate).
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C)C</smiles> 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]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]c2ccccc12</smiles> is the (1S,2R)-diastereomer of 1-C-(indol-3-yl)glycerol 3-phosphate. It is a conjugate acid of (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate(2-). It is also related to or classified as 1-C-(indol-3-yl)glycerol 3-phosphate .
The molecule <smiles>C1CS1</smiles> is thiirane. It is also related to or classified as saturated organic heteromonocyclic parent, organosulfur heterocyclic compound.
The molecule <smiles>CC1([C@@H]([C@@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)/C=C/4\\CCSC4=O)C</smiles> is a member of furans and a member of tetrahydrothiophenes. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a (-)-cis-chrysanthemic acid.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C)C</smiles> is N-[(4S,7S,8S)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(=C(C(=C1F)F)COC(=O)[C@H]2[C@H](C2(C)C)/C=C(/C(F)(F)F)\\Cl)F)F</smiles> is a 2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate in which both of the stereocentres have S configuration. It is an enantiomer of a (Z)-(1R)-cis-tefluthrin.
The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 34 carbons in total with 1 double bond. It has the role of metabolite. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C(CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)[O-])CCO</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion. It derives from an 8,9-EET(1-). It is a conjugate base of an 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoic acid.
The molecule <smiles>OC(=O)\C=C/C(Cl)=C/C(O)=O</smiles> is (Z,Z)-3-chloromuconic acid. Its functional parent is cis,trans-muconic acid. It is also related to or classified as 3-chloromuconic acid .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](CO)O)O)O)[C@H](CO)O)O)O)CO)O)O</smiles> is a branched amino tetrasaccharide comprising an N-acetyl-D-glucosamine residue, a D-glucose residue and two L-glycero-D-manno-heptose residues, with linkages as shown.
The molecule <smiles>OC[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](O)[C@@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion that is the dianion of UDP-D-galactose. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(OCCC(O)CCCCCC)=O</smiles> is an acetate ester resulting from the formal condensation of the carboxy group of acetic acid with 1-hydroxy group of nonane-1,3-diol. It is also related to or classified as secondary alcohol . It is also related to or classified as acetate ester .
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-methoxy-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(C)C)/C)/C)/C)C</smiles> is an acyclic carotene having the structure of lycopene with two hydrogen atoms abstracted from the C(3)-C(4) bond to form an extra trans double bond.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3</smiles> is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)C[C@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O</smiles> is a 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one that has (R)-configuration (the racemate is warfarin, an anticoagulant drug and rodenticide). It is a conjugate acid of a (R)-warfarin(1-). It is an enantiomer of a (S)-warfarin.
The molecule <smiles>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)CC4CC4</smiles> is N-[(5R,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCSCc1ccccc1OC(=O)NC</smiles> is ethiofencarb. 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 2-[(ethylsulfanyl)methyl]phenol. Its functional parent is methylcarbamic acid. It is also related to or classified as carbamate ester.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C</smiles> is a 3-oxo steroid that is chenodeoxycholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, a 7alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 7alpha-hydroxy-3-oxo-5beta-cholan-24-oate.
The molecule <smiles>Oc1ccc2nc(sc2c1)C1=NC(=O)CS1</smiles> is oxidized Photinus luciferin. It has the role of oxidized luciferins. It is a conjugate acid of oxidized Photinus luciferin(1-). It is also related to or classified as Photinus luciferin .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3</smiles> is N-[(4R,7S,8R)-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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OCCC(NCCC(NCCC(O)C(O)=O)C(O)=O)C(O)=O</smiles> is avenic acid A. It has the role of iron(3+) chelator. It is also related to or classified as tricarboxylic acid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)C)O)O)O)O)O</smiles> is an amino trisaccharide consisting of two alpha-L-fucosyl residues and an N-acetyl beta-D-glcosamine joined in a linear sequence by a (1->2)- and a (1->3)-linkage, respectively. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C1CN2CCC1CC2</smiles> is quinuclidine. It is also related to or classified as quinuclidines, saturated organic heterobicyclic parent.
The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]c2ccccc12</smiles> is dianion of (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate arising from deprotonation of both phosphate OH groups. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12</smiles> is carbosulfan. It has the role of acaricide. It has the role of nematicide. 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. It is also related to or classified as carbamate ester, 1-benzofurans.
The molecule <smiles>COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C</smiles> is A carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by 3-methoxy-2-methylbenzoyl, 3,5-dimethylbenzoyl,  and tert-butyl groups respectively. It has the role of insecticide. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is N'-benzoyl-N-(tert-butyl)benzohydrazide.  It is also related to or classified as carbohydrazide . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>C/C=C\\1/CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(C=O)C(=O)OC</smiles> is a two-electron reduction of this compound results in CHEBI:9260 It is a methyl ester, a monoterpenoid indole alkaloid and an organic heterotetracyclic compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5R,6S,9R)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(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]1NC(C)=O)C(O)=O</smiles> is UDP-N-acetylmuramoyl-L-alanine. Its functional parent is UDP-N-acetylmuramic acid. It is a conjugate acid of UDP-N-acetylmuramoyl-L-alaninate(3-). It is also related to or classified as glyco-amino acid.
The molecule <smiles>C1=CC2=C(C(=C1)Cl)SC=C2CO[C@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl</smiles> is a 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of sertaconazole. It is a conjugate base of a (S)-sertaconazole(1+). It is an enantiomer of an arasertaconazole.
The molecule <smiles>OC(=O)\C=C\C(Cl)=C/C(O)=O</smiles> is (E,E)-3-chloromuconic acid. Its functional parent is cis,trans-muconic acid. It is also related to or classified as 3-chloromuconic acid .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CO)O</smiles> is a 1-monoglyceride that has palmitoyl as the acyl group. A natural product found in Neolitsea daibuensis. It has a role as a plant metabolite and an algal metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl</smiles> is 2-[(3R,6aR,8S,10aR)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC</smiles> is a member of the class of piperidines that is piperidine having a 2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an intravenous anaesthetic, a central nervous system depressant and a peripheral nervous system drug. It is a member of piperidines and a monocarboxylic acid amide.
The molecule <smiles>O=C(O)C(=O)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</smiles> is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of oxalic acid. It has the role of Escherichia coli metabolite. Its functional parent is oxalic acid. It is a conjugate acid of oxalyl-CoA(5-). It is also related to or classified as omega-carboxyacyl-CoA .
The molecule <smiles>[H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@@H]2OC[C@@]3([C@@H](C[C@@H](OC(=O)C(\C)=C\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC</smiles> is A member of the class of azadirachtin found in the neem tree, Azadirachta indica. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as azadirachtin.
The molecule <smiles>C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)C/C(=C/C(=O)OCCCCCCCC(=O)O)/C)[C@H](C)O</smiles> is an enoate ester resulting from the formal condensation of the carboxy group of (2E)-4-{(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoic acid with the alcoholic hydroxy group of 8-hydroxyoctanoic acid. It is a monocarboxylic acid, an enoate ester, an enol, a member of oxanes, a secondary allylic alcohol and a homoallylic alcohol. It is a conjugate acid of a marinolate C.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=NC=C3)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-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 <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)ON3C(=O)CCC3=O)c2c1)N(C)C</smiles> is ATTO 495-3. Its functional parent is ATTO 495-2. It is also related to or classified as pyrrolidinone.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a trisaccharide that is lactose in which the hydroxy group at the 3' position has been converted to the corresponding D-galactopyranosyl derivative. It is a trisaccharide and a partially-defined glycan. It derives from a lactose and a D-galactopyranose.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C</smiles> is a quaternary ammonium ion that is the bis-choline ester of succinic acid. It has a role as a neuromuscular agent, a muscle relaxant and a drug allergen. It is a quaternary ammonium ion and a succinate ester.
The molecule <smiles>OS(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS(O)(=O)=O)cc2)cc1</smiles> is A member of the class of pyrazines in which the pyrazine ring is substituted at positions 2, 3, and 5 by [4-(sulfooxy)phenyl]acetamido, benzyl, and 4-(sulfooxy)phenyl groups, respectively. It has the role of oxidized luciferins. It is a conjugate acid of oxidized Watasenia luciferin(2-). It is also related to or classified as aryl sulfate, pyrazines.
The molecule <smiles>CC[N+](=C1C=CC2=C(C=C(OC2=C1)C(C)(C)C)/C=C/C=C/C=C/3\\C(C4=C(N3CCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)CCCC(=O)O)CC</smiles> is an anionic C5 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.
The molecule <smiles>CC(C)CCCCCCCCCCCCC(O)=O</smiles> is A methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 14. It is a biomarker for rheumatoid arthritis. It has the role of biomarker. It has the role of mammalian metabolite. Its functional parent is pentadecanoic acid. It is a conjugate acid of 14-methylpentadecanoate. It is also related to or classified as fatty acid 16:0 . It is also related to or classified as long-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4R,7R,8R)-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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H](CCS(=O)(=O)C)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine sulfone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetylmethionine sulfone.
The molecule <smiles>C1[C@@]2(O[C@@H](CC1)C)C(=C3CC[C@]4(C[C@]5(N=C(N2)N43)CCC=C[C@@H](O5)CC)[H])C(=O)O</smiles> is an organic heteropentacyclic guanidine alkaloid isolated from the marine sponge Crambe crambe. It has the role of marine metabolite. It is also related to or classified as alkaloid . It is also related to or classified as guanidines, monocarboxylic acid, spiro compound, organic heteropentacyclic compound.
The molecule <smiles>CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2</smiles> is heme b in which the iron has oxidation state +2. It has the role of cofactor. It has the role of human metabolite. It is a conjugate acid of ferroheme b(2-). It is also related to or classified as heme b . It is also related to or classified as ferroheme.
The molecule <smiles>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@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)CO)O)O)O</smiles> is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to two disaccharide units at C-3 and C-20. It has a role as a metabolite. It is a disaccharide derivative, a diterpene glycoside and a sophoroside.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CCCCC4</smiles> is N-[(5R,6R,9R)-8-[cyclohexyl(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]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A phosphatidylcholine 31:0 in which the fatty acyl groups at positions 1 and 2 are specified as pentadecanoyl and hexadecanoyl respectively. It has the role of Papio hamadryas metabolite. It is also related to or classified as phosphatidylcholine 31:0 .
The molecule <smiles>C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O</smiles> is a L-proline derivative in which L-proline is substituted on nitrogen with a (2S)-2-methyl-3-sulfanylpropanoyl group. It is used as an anti-hypertensive ACE inhibitor drug. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a pyrrolidinemonocarboxylic acid, a N-acylpyrrolidine, an alkanethiol and a L-proline derivative.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCS(C)=O</smiles> is A glucosinolate that is the  conjugate base of glucoraphanin. Its functional parent is butylglucosinolate. It is also related to or classified as (Z)-glucosinolate(1-) . It is also related to or classified as glucosinolate .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is 1-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is the 3-beta-D-glucuronide of estriol; a steroid hormone ligand recognised by the monoclonal antibody 4155. It has a role as an epitope and an estrogen. It is a 17beta-hydroxy steroid, a 16alpha-hydroxy steroid and a steroid glucosiduronic acid. It derives from an estriol. It is a conjugate acid of an estriol 3-O-(beta-D-glucuronide)(1-). It derives from a hydride of an estrane.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CCCCCCCC)=O)[O-])[C@@H](O)[C@H]3O</smiles> is A fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of nonanoyl-AMP; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-AMP(1-) .
The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COCCCN1C=C(C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)N</smiles> is a sulfonamide consisting of brinzolamide lacking hydrogens at positions 3 and 4 and also lacking the N(4)-ethyl group. It derives from a brinzolamide.