mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid. It is a member of n-3 PUFA and by-product of alpha-linolenic acid metabolism. It is an unsaturated fatty acyl-CoA, a long-chain fatty acyl-CoA and a timnodonoyl bioconjugate. It is a conjugate acid of a (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-).
The molecule <smiles>OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactonolactone that is the D-enantiomer of galactono-1,5-lactone. Its functional parent is D-galactonic acid.  It is also related to or classified as aldono-1,5-lactone . It is also related to or classified as galactonolactone.
The molecule <smiles>C#CCCCCCCCC1=C(C1)CCCCCCC(=O)O</smiles> is a long-chain, polyunsaturated fatty acid composed of 9-octadecenoic acid having a terminal alkyne group and a 9,10-cyclopropenyl group. It has a role as a mitogen. It is a cyclopropenyl fatty acid, an acetylenic fatty acid, a polyunsaturated fatty acid, a long-chain fatty acid and a terminal acetylenic compound.
The molecule <smiles>CC(C)CCCCCCCCCCCC(=O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of 3-dehydro-15-methylhexadecasphinganine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of 3-dehydro-15-methylhexadecasphinganine. It is also related to or classified as 3-dehydrosphingoid base(1+) .
The molecule <smiles>C1=CC=C(C=C1)CN2C(=O)C3=C(C=CS3)NC2=S</smiles> is 3-(phenylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>c1ccc2c3nc(nc4[nH]c(nc5[nH]c(n3)c3ccccc53)c3ccccc43)c2c1</smiles> is A cyclic tripyrrole derivative that consists of three isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of subphthalocyanines. It is a conjugate acid of subphthalocyaninate(2-). It is also related to or classified as subphthalocyanines.
The molecule <smiles>COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)[O-]</smiles> is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of prunetin. It is the major microspecies at pH 7.3 It is a conjugate base of a prunetin.
The molecule <smiles>N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is A galactosamine phosphate that is D-galactosamine substituted at position 1 by a monophosphate group. It has the role of Escherichia coli metabolite. Its functional parent is D-galactosamine. It is a conjugate acid of D-galactosamine 6-phosphate(1-). It is also related to or classified as galactosamine phosphate.
The molecule <smiles>C([C@H](C=O)O)OP(=O)(O)O</smiles> is a glyceraldehyde 3-phosphate. It has a role as a mouse metabolite. It derives from a D-glyceraldehyde. It is a conjugate acid of a D-glyceraldehyde 3-phosphate(2-). It is an enantiomer of a L-glyceraldehyde 3-phosphate.
The molecule <smiles>C1=C(C=C(C2=C1C(=O)C(=O)C(=C2[O-])C3=C4C(=C(C=C3O)[O-])C(=CC(=O)C4=O)O)O)O</smiles> is dianion of 3,8'-biflaviolin arising from selective deprotonation of the OH groups at the 2- and 2'-positions. It is a conjugate base of a 3,8'-biflaviolin. It is a conjugate acid of a 3,8'-biflaviolin 2,7,2'-triolate.
The molecule <smiles>CC(C)CCCCCCCCCCCC(=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</smiles> is A saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isopentadecanoyl-CoA.  It is also related to or classified as 3-substituted propionyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC(=C(C=C4)O)OC)O)O</smiles> is tetraanion of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA.
The molecule <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A cyclitol phosphate that is 5a-carba-beta-D-mannose having a (4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl)phosphate group at position 1. Its functional parent is beta-D-mannosyl C32-phosphomycoketide. It is also related to or classified as cyclitol phosphate.
The molecule <smiles>C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+]</smiles> is a sodium salt that is the disodium salt of succinic acid. The hexahydrate form is used as an ingredient of topical preparations for the treatment of cataract. It contains a succinate(2-).
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylglucose derivative that consists of 6-sulfated beta-D-glucose with a beta-D-galactosyl residue attached at position 4. It has the role of epitope. It is also related to or classified as oligosaccharide sulfate, glycosylglucose derivative.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>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)O)O)O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)COC(=O)C)O)NC(=O)C)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)OC(=O)C)O)O)O</smiles> is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the Rha(I) residue and by addition of acetyl groups to 60% of the O-6 positions of the GlcNAc residue and to either O-3 or O-4 of many of the Rha(III) residues (60% to O-3; 25% to O-4). The structure provided is representative of that in Shigella flexneri serotype 2a and shows the most common repeating unit. It has a role as an antigen.
The molecule <smiles>C1C(C(=C(C(C1)=O)C)/C=C/C(=C\C=C\C(=C/C([O-])=O)\C)/C)(C)C</smiles> is A retinoid anion that is the conjugate base of 13-cis-4-oxoretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N</smiles> is an amino cyclitol glycoside that is kanamycin A acylated at the N-1 position by a 4-amino-2-hydroxybutyryl group. It has a role as an antimicrobial agent, an antibacterial drug and a nephrotoxin. It is an alpha-D-glucoside, an aminoglycoside, a carboxamide and an amino cyclitol glycoside. It derives from a kanamycin A. It is a conjugate base of an amikacin(4+).
The molecule <smiles>C1=CC(CN2C(=NC(=C2CO)Cl)CCCC)=CC=C1C3=CC=CC=C3C=4[N-]N=NN4</smiles> is an organic anion that is the conjugate base of losartan, obtained from the deprotonation of the tetrazole NH group. Major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>[H][C@@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(O)=O)[C@@H]8CCC(O)=O)[Co--]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(O)=O)C(C)(C)[C@@H]4CCC(O)=O</smiles> is A cobalt corrinoid obtained via amidation of the carboxy group at position c of cob(II)yrinic acid. Its functional parent is cob(II)yrinic acid. It is a conjugate acid of cob(II)yrinate c monoamide(5-). It is also related to or classified as cobalt corrinoid.
The molecule <smiles>CC(C)(C)OC(=O)NN=CC1=CC=C(C=C1)OC(=O)C2=CC=CO2</smiles> is 2-furancarboxylic acid [4-[[[(2-methylpropan-2-yl)oxy-oxomethyl]hydrazinylidene]methyl]phenyl] ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CC(=O)/C=C/C=C\\CCCC(=O)[O-]</smiles> is an oxo-ETE anion that is the conjugate base of 9-oxo-ETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-oxo-ETE.
The molecule <smiles>C1=CC(=C(C=C1SSC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-]</smiles> is an organic disulfide that results from the formal oxidative dimerisation of 2-nitro-5-thiobenzoic acid. An indicator used to quantify the number or concentration of thiol groups. It has a role as an indicator. It is a nitrobenzoic acid and an organic disulfide.
The molecule <smiles>COC(=O)C1=CC=CC=C1NC(=O)C2=CC=C(O2)C3=CC(=CC=C3)Cl</smiles> is 2-[[[5-(3-chlorophenyl)-2-furanyl]-oxomethyl]amino]benzoic acid methyl ester. It is also related to or classified as furans, aromatic amide.
The molecule <smiles>CC(C)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-isovalerylcarnitine that is the 3-methylbutanoyl (isovaleryl) derivative of L-carnitine. It has the role of bone density conservation agent. It is also related to or classified as methyl-branched fatty acyl-L-carnitine . It is also related to or classified as O-isovalerylcarnitine .
The molecule <smiles>[H]C(=O)CCCCCCCCCCCCCC</smiles> is A long-chain fatty aldehyde that is pentadecane carrying an oxo substituent at position 1. It is a component of essential oils from plants like Solanum erianthum and Cassia siamea. It has the role of volatile oil component. It has the role of antimicrobial agent. It has the role of plant metabolite. It is also related to or classified as long-chain fatty aldehyde . It is also related to or classified as 2,3-saturated fatty aldehyde .
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCC2=CC=CC=C2)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-phenylhexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule <smiles>NNc1ccc(cc1)[N+]([O-])=O</smiles> is A member of the class of phenylhydrazines that is  phenylhydrazine substituted at the 4-position by a nitro group. It has the role of mutagen. Its functional parent is phenylhydrazine. It is also related to or classified as phenylhydrazines, C-nitro compound.
The molecule <smiles>CN1[C@@H](C[C@H](C1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)C3=CN=CC=C3</smiles> is a carbohydrate acid derivative anion that is the conjugate base of trans-3-hydroxycotinine beta-D-glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a trans-3-hydroxycotinine beta-D-glucuronide.
The molecule <smiles>COc1ccc(CC(O)=O)cc1O</smiles> is A member of the class of phenylacetic acids that is the 4-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It has the role of metabolite. Its functional parent is (3,4-dihydroxyphenyl)acetic acid.  It is also related to or classified as phenols . It is also related to or classified as phenylacetic acids, aromatic ether.
The molecule <smiles>C1[NH2+][C@@](CC1)(C2=CN=CC=C2)[H]</smiles> is (S)-nornicotine(1+). It is a conjugate acid of (S)-nornicotine. It is also related to or classified as nornicotinium .
The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@@H](O1)/C=C/C(C/C=C\\CCCC(=O)O)O</smiles> is a hepoxilin having (5Z,9E,14Z) double bond stereochemistry, an 8-hydroxy substituent and an 11S,12S-epoxy group. It has a role as a rat metabolite and a human xenobiotic metabolite. It is a hepoxilin, an epoxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a hepoxilin A3(1-).
The molecule <smiles>CC(=O)N[C@H]1[C@H](OC[C@H](N)C(O)=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A derivative of L-serine having a 3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl moiety attached to the side-chain oxygen. It is also related to or classified as O-glycosyl-L-serine . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC1=NC2=C(CCCC2)C=C1C(=O)C=CC3=CC=C(C=C3)Br</smiles> is 3-(4-bromophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-propen-1-one. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>[H][C@@]12COC(=O)[C@]3(CO3)[C@@]11C=C(C)[C@@H](C)[C@@]1([H])C=C2C(O)=O</smiles> is A sesquiterpene lactone that is isolated from several Streptomyces species and exhibits antibiotic activity. It has the role of antimicrobial agent. It has the role of EC 1.2.1.12 [glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)] inhibitor. It has the role of bacterial metabolite. It is a conjugate acid of pentalenolactone(1-). It is also related to or classified as spiro-epoxide, organic heterotricyclic compound, sesquiterpene lactone, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>Brc1cccnc1</smiles> is A monobromopyridine in which the bromo substituent is located at position 3. It is also related to or classified as monobromopyridine.
The molecule <smiles>C1=CC=C(C=C1)CC(=S)N[O-]</smiles> is conjugate base of phenylthioacetohydroximic acid arising from deprotonation of the acidic SH group; major species at pH 7.3. It is a conjugate base of a phenylthioacetohydroximic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@H]3NC(C)=O)O[C@@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2NC(C)=O)C(O)=O)[C@@H](NC(C)=O)[C@H](O)[C@H]1O</smiles> is A branched amino tetrasaccharide consisting of an N-acetyl-alpha-L-quinovosaminyl-(1->3)-N-acetyl-alpha-D-galacturonosaminyl-(1->3)-N-acetyl-alpha-L-quinovosamine trisaccharide unit, the galacturonosaminyl residue of which carries a further N-acetyl-alpha-L-quinovosaminyl residue via a (1->4) glycosidic linkage. Corresponds to the tetrasaccharide repeating unit of the capsular polysaccharide of Vibrio vulnificus MO6-24. It has the role of hapten. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>C1=CC=C(C(=C1)C2=CC=C(C=C2)CN3C4=C(C=CC=C4NC3=O)C(=O)O)C5=NNN=N5</smiles> is a benzimidazolecarboxylic acid that is candesartan in which the ethoxy group has been replaced by a hydroxy group. It is the inactive metabolite of the anti-hypertensive drug, candesartan. It has a role as a drug metabolite, a human urinary metabolite and a human blood serum metabolite. It is a benzimidazolecarboxylic acid and a biphenylyltetrazole.
The molecule <smiles>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](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an N,N'-diacetylchitobiose having beta-configuration at the reducing end anomeric centre. It has the role of epitope. Its functional parent is beta-D-glucosaminyl-(1->4)-beta-D-glucosamine. It is also related to or classified as N,N'-diacetylchitobiose .
The molecule <smiles>C[C@H]([C@H]1C[C@]1(C)[C@@H](C2=CC=CC=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)NC4=CC5=CC=CC=C5C=C4</smiles> is (2R)-2-[(1R,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]-2-methylcyclopropyl]-N-(2-naphthalenyl)propanamide. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(C[C@@H](C(=O)O)N)CN=C(N)N[N+](=O)[O-]</smiles> is an L-arginine derivative that is L-arginine in which the terminal nitrogen of the guanidyl group is replaced by a nitro group. It is a L-arginine derivative, a N-nitro compound, a member of guanidines and a non-proteinogenic L-alpha-amino 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](O[C@@H]([C@@H]([C@@H]3O)O)O)C)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OP(=O)(O)OC(CO)CO)O)O)O</smiles> is a tetrasaccharide consisting of beta-L-rhamnose having a alpha-L-rhamnosyl-(1->2)-[beta-D-glucosyl-(1->4)]-beta-D-galactosyl moiety attached at the 4-position with an additional 2-glycerylphosphate group attached to the galactosyl residue. It is an oligosaccharide phosphate and a tetrasaccharide derivative.
The molecule <smiles>COC1=CC(=C2C(=C1)OC3=C(C2=O)[C@H](CC[C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a xanthone glycoside that is the 1,2,3,4-tetrahydro derivaive of swertianolin (the S,4R-stereoisomer). It is isolated from Swertia japonica and shows hepatoprotective properties. It has a role as a hepatoprotective agent and a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, an aromatic ether and a xanthone glycoside. It derives from a swertianolin.
The molecule <smiles>C/C=C/C(=O)O[C@@H]1C[C@H](OC(=O)C2C(O2)/C=C/[C@@H]1O)C</smiles> is a 10-membered lactone obtained from 10-methyl-9,10-dihydro-2H-oxecin-2-one by the epoxidation of the double bond at position 3-4 and cis-dihydroxylation of the double bond at position 7-8, with further acylation of the hydroxy group at position 8 by a but-2-enoyl group. Multiplolide B was first isolated from the fungus Xylaria multiplex BCC 1111. It shows antifungal activity against Candida albicans. The epoxide group has cis-configuration, but its configuration relative to the other substituents was not established. It has a role as a metabolite and an antifungal agent. It is a lactone, an epoxide and a secondary alcohol.
The molecule <smiles>NS(=O)(=O)c1ccc2noc(-c3ccccc3)c2c1</smiles> is 3-phenyl-2,1-benzoxazole-5-sulfonamide. It is also related to or classified as sulfonamide . It is also related to or classified as 2,1-benzoxazoles.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@]11[C@@]([H])(COC(=O)[C@]11CO1)C(=C2)C(O)=O</smiles> is A tetracyclic sesquiterpene lactone obtained by formal epoxidation of the 4-methylene group of pentalenolactone E. It has the role of bacterial metabolite. It is a conjugate acid of pentalenolactone F(1-). It is also related to or classified as spiro-epoxide, organic heterotricyclic compound, sesquiterpene lactone, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)NC2CCCC2</smiles> is N-cyclopentyl-3-[(4-methylphenyl)sulfonylamino]propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C([C@H](C(=O)O)[NH3+])[Se]</smiles> is a selenocysteinium that has D configuration. It is a conjugate acid of a D-selenocysteine. It is an enantiomer of a L-selenocysteinium.
The molecule <smiles>CC</smiles> is an alkane comprising of two carbon atoms. It has a role as a refrigerant and a plant metabolite. It is a gas molecular entity and an alkane.
The molecule <smiles>O(O)\C(\C=C\C=C\CCCCCCCCCCC)=C/C=C/C(O)=O</smiles> is 5-Hydroperoxyeicosatetraenoic acid. It is also related to or classified as hydroperoxy polyunsaturated fatty acid .
The molecule <smiles>OC(CN1C=NC=C1)C(O)=O</smiles> is an imidazolyl carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It has the role of metabolite. Its functional parent is rac-lactic acid. It is also related to or classified as imidazolyl carboxylic acid, 2-hydroxy monocarboxylic acid.
The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylglucose consisting of galactose and glucose units linked through a 1-6 glycosidic linkage. It has the role of Escherichia coli metabolite. It is also related to or classified as glycosylglucose.
The molecule <smiles>O1[C@H]([C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A D-talotyranose that has beta- configuration at the anomeric centre. It is also related to or classified as D-talofuranose .
The molecule <smiles>CC1=C2CC[C@@]2([C@H]3CC(C[C@H]3C1)(C)C)C</smiles> is a tricyclic sesquiterpene that is 2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indene bearing four methyl substituents at positions 3, 6, 6 and 7b. It has a role as a fungal metabolite. It is a sesquiterpene and a carbotricyclic compound.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H](O5)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6OC[C@@H]7[C@H]([C@@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H]([C@@H](C(O8)O)O)O)O)O)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a linear octasaccharide consisting of a chain of five D-arabinofuranose and three D-mannopyranose residues linked sequentially alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->5), alpha(1->2), alpha(1->6) and alpha(1->6).
The molecule <smiles>O=CCCCC=O</smiles> is A dialdehyde comprised of pentane with aldehyde functions at C-1 and C-5. It has the role of disinfectant. It has the role of cross-linking reagent. It has the role of fixative. It is also related to or classified as dialdehyde.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11C(=C)C(=O)OC[C@@]1([H])C(=C2)C(O)=O</smiles> is A sesquiterpene lactone obtained by formal dehydrogenation of the 4-methyl position of pentalenolactone D. It has the role of bacterial metabolite. It is a conjugate acid of pentalenolactone E(1-). It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a pyrimidine nucleoside in which cytosine is attached to D-arabinofuranose via a beta-N(1)-glycosidic bond. Used mainly in the treatment of leukaemia, especially acute non-lymphoblastic leukaemia, cytarabine is an antimetabolite antineoplastic agent that inhibits the synthesis of DNA. It also has antiviral and immunosuppressant properties. It has a role as an antineoplastic agent, an antimetabolite, an antiviral agent and an immunosuppressive agent. It is a beta-D-arabinoside, a pyrimidine nucleoside and a monosaccharide derivative. It derives from a cytosine.
The molecule <smiles>C(CC(=O)O)/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCO</smiles> is a HDoHE obtained by hydroxylation at position 2 of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a hydroxydocosahexaenoic acid and a homoallylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoate.
The molecule <smiles>CCCCCCCCC[C@H](CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CO)CCN)CCN)CCCN=C(N)N)CC2=CC=CC=C2)[C@@H](C(=O)O)O)[C@@H](CCl)O)O</smiles> is a member of the class of syringomycins that has 3-hydroxydodecanoyl as the fatty acyl tail group. It is isolated from Pseudomonas syringae pv. syringae and exhibits phytotoxic and antifungal properties. It has a role as a phytotoxin and an antifungal agent. It is a syringomycin and a lipopeptide antibiotic.
The molecule <smiles>C=1NC(=NC1)CC(O)=O</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-2-yl group. It has the role of metabolite. Its functional parent is acetic acid. It is also related to or classified as imidazoles, monocarboxylic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> is 1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.