mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=CC=CC(=C1CC#N)C(=O)O</smiles> is a nitrile that is phenylacetonitrile substituted by a carboxy and a methoxy group at positions 1 and 3 respectively. It has a role as a metabolite. It is a methoxybenzoic acid, a nitrile and an aromatic ether. It derives from a phenylacetonitrile.
The molecule <smiles>CC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)NNS(=O)(=O)C3=CC=CC=C3</smiles> is N'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]propanehydrazide. 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-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O</smiles> is the dianion of the fragment of coenzyme F420 remaining after formal hydrolytic removal of all of the glutamate residues. It is a monocarboxylic acid anion, a dialkyl phosphate anion, a ribitol phosphate, a rhamnonate and a member of pyrimidoquinolines. It derives from a 2-phospho-L-lactic acid. It is a conjugate base of a F420-0.
The molecule <smiles>CCCCCCCCC1OC(=O)C(=C)C1C(O)=O</smiles> is A tetrahydrofuranone that is tetrahydrofuran substituted by octyl, carboxy, methylidene, and oxo groups at positions 2, 3, 4 and 5, respectively. It is also related to or classified as monocarboxylic acid, tetrahydrofuranone.
The molecule <smiles>CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)OC(=O)/C=C/C6=CC=CC=C6)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O</smiles> is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line It has a role as a metabolite. It is a resin glycoside, a pentasaccharide derivative, a cinnamate ester, a macrocyclic lactone and a dodecanoate ester. It derives from a trans-cinnamic acid, a (S)-2-methylbutyric acid, a dodecanoic acid and a jalapinolic acid.
The molecule <smiles>[NH3+]C(CO)C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of serine. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C(CN)N</smiles> is an alkane-alpha,omega-diamine in which the alkane is ethane. It has a role as a GABA agonist. It derives from a hydride of an ethane.
The molecule <smiles>O=C1NC(=NC=2NC(=NC12)N)N</smiles> is A member of the class of oxopurines that is guanine substituted by an amino group at position 8. It is a naturally occurring purine that has diuretic, natriuretic, glucosuric, antikaliuretic, and antihypertensive activity. It has the role of Rac1 inhibitor. It has the role of diuretic. It has the role of antihypertensive agent. It has the role of EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor. It is also related to or classified as 2-aminopurines . It is also related to or classified as 8-aminopurines . It is also related to or classified as oxopurine.
The molecule <smiles>CSCCC(C(=O)NO)N</smiles> is a hydroxamic acid that is the amide of methionine hydroxylated at the amidic nitrogen. It has a role as an EC 6.1.1.* (ligases forming aminoacyl tRNA and related compounds) inhibitor. It is a hydroxamic acid and a methionine derivative. It derives from a methionine.
The molecule <smiles>C[C@@]12CC[C@@H](C1(C)C)C[C@@]2(C)O</smiles> is an bornane monoterpenoid comprising isoborneol carrying a 2-methyl substituent (the 1R,2R,4R-diastereomer). It is a bornane monoterpenoid and a bridged compound.
The molecule <smiles>CCCC[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid comprising hexanoic acid carrying an amino group at C-2. It does not occur naturally. It is a 2-aminohexanoic acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-2-aminohexanoate. It is an enantiomer of a D-norleucine. It is a tautomer of a L-2-aminohexanoic acid zwitterion.
The molecule <smiles>C1CCN2[C@@H](CN(C1)CC3=CC=CC=C3F)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(8R,9S,10S)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and D-glucopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)CC(=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 a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA.
The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-13031. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3)OC(=O)C)[C@@H](CC[C@]24CO4)OC(=O)C)COC(=O)C)OC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide.
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)CO)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O)O)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide that is beta-D-GlcpNAc-(1->6)-alpha-D-Manp in which the acetamidoglucopyranosyl moiety has been glycosylated at position 3 by an alpha-L-fucopyranosyl group. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-alpha-D-Manp and an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.
The molecule <smiles>CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC</smiles> is a pyridoisoquinoline comprising emetam having a hydroxy group at the 6'-position and methoxy substituents at the 7'-, 10- and 11-positions. It derives from a hydride of an emetan.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(/C=C/C=C/C(C(CCCCCC(=O)[O-])O)O)O</smiles> is a docosanoid anion that is the conjugate base of resolvin T3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin T3.
The molecule <smiles>C1C[C@@]2([H])C(N[C@H](C(N2C1)=O)CC(C)C)=O</smiles> is A homodetic cyclic peptide composed from leucyl and prolyl residues. It has the role of marine metabolite. It has the role of bacterial metabolite.  It is also related to or classified as dipeptide . It is also related to or classified as homodetic cyclic peptide, pyrrolopyrazine.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate having palmitoyl as the acyl group. It is a 1-acyl-sn-glycerol 3-phosphate and a 1-palmitoylglycerol 3-phosphate. It is a conjugate acid of a 1-palmitoyl-sn-glycerol 3-phosphate(2-).
The molecule <smiles>CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=CC=N4</smiles> is [(8S,9R,10R)-6-ethylsulfonyl-9-[4-[2-(2-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)OC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC=CS3</smiles> is 2-[[oxo(thiophen-2-yl)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid propan-2-yl ester. It is also related to or classified as secondary carboxamide .  It is also related to or classified as isopropyl ester . It is also related to or classified as thiophenes, aromatic amide.
The molecule <smiles>C(CS(=O)(=O)[O-])S</smiles> is an organosulfonate oxoanion that is the conjugate base of coenzyme M; major species at pH 7.3. It is a conjugate base of a coenzyme M.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is an amino tetrasaccharide comprising three residues of D-mannose and one of N-acetyl-alpha-D-glucosamine, in a linear sequence, all joined by beta-(1->3)-linkages.
The molecule <smiles>CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCCC3)C(O)=O</smiles> is A pyridopyrimidine that is 5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid, substituted at position 2 by a pyrrolidin-1-yl group and at position 8 by an ethyl group. A synthetic antibacterial which is used for the treatment of urinary tract and intestinal infections. It has the role of antibacterial drug. It has the role of DNA synthesis inhibitor.   It is also related to or classified as pyridopyrimidine . It is also related to or classified as monocarboxylic acid, pyrrolidines, tertiary amino compound, quinolone antibiotic.
The molecule <smiles>N=1N(C(=C(C(C1)=O)C(=O)O)CC)C2=CC=C(C=C2)Cl</smiles> is A pyridazinone that is 1-(p-chlorophenyl)pyridazin-4-one which is substituted at positione 5 and 6 by carboxy and ethyl groups, respectively. It is used (particularly as the potassium salt, known as clofencet-potassium) as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has the role of chemical hybridisation agent. It is a conjugate acid of clofencet(1-). It is also related to or classified as monocarboxylic acid, pyridazinone, biaryl, monochlorobenzenes.
The molecule <smiles>C1=CC=C(C=C1)C(C(=O)O)S(=O)(=O)O</smiles> is an member of the class of phenylacetic acids that is phenylacetic acid in which one of the hydrogens alpha- to the carboxy group has been replaced by a sulfo group. It is an organosulfonic acid and a member of phenylacetic acids. It derives from a phenylacetic acid. It is a conjugate acid of an alpha-sulfophenylacetate.
The molecule <smiles>C=1C(=CC=C(C1)OS(O)(=O)=O)CC=C</smiles> is an aryl sulfate that is chavicol in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is chavicol. It is a conjugate acid of chavicol sulfate. It is also related to or classified as aryl sulfate, olefinic compound.
The molecule <smiles>C1[C@H]([C@@H]2[C@@H](C(=O)N1)N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCCN)N)O</smiles> is an N-glycosyl compound consisting of 2-amino-4-O-carbamoyl-2-deoxy-N-[(3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]-beta-D-gulopyranosylamine in which the amino group at position 2 of the gulopyranosyl moiety is acylated by a peptide unit made up of between 1 and 7 N(epsilon)-linked units of beta-lysine. It has a role as a metabolite. It is a N-glycosyl compound, a carbamate ester, a member of guanidines, a lactam and a carboxamide.
The molecule <smiles>CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H](C3=NC5=CC=CC=C45)CO</smiles> is an indole alkaloid that is the 1,2-dehydro derivative of geissoschizoline. Isolated from Geissospermum sericeum, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an indole alkaloid, an organic heteropentacyclic compound and a primary alcohol.
The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)OC(=O)C)OC)=O)/CCC=C(C)C</smiles> is A class II yanuthone that is yanuthone X2 in which the hydroxy group at position 4 of the 5,6-epoxycyclohex-2-en-1-one core has been converted to the corresponding acetate ester. Like yanuthone X2, yanuthone X1 has been isolated from the filamentous fungus Aspergillus niger, but shows much lower antifungal activity towards the pathogenic yeast Candida albicans than yanuthone X2 (IC50 >100 muM for yanuthone X1, compared with = 51.7 +-4.7 muM for yanuthone X2). It has the role of Aspergillus metabolite. Its functional parent is yanuthone X2.  It is also related to or classified as acetate ester . It is also related to or classified as enol ether . It is also related to or classified as class II yanuthone.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>ClC1=CC=C(OC=2C=C(COCC(C3=CC=C(OCC)C=C3)C(F)(F)F)C=CC2)C=C1</smiles> is an aromatic ether that is [3-(4-chlorophenoxy)phenyl]methanol in which the hydroxy group is replaced by a 2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy group.  It is also related to or classified as organofluorine compound . It is also related to or classified as aromatic ether, monochlorobenzenes.
The molecule <smiles>C(CC(=O)O)/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\C/C=C\\CCO)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 22-positions. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is a secondary allylic alcohol, a dihydroxydocosahexaenoic acid and an omega-hydroxy fatty acid. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid.
The molecule <smiles>CC(C)(C1=CC=CC=C1O)C2=CC=CC=C2O</smiles> is a polyphenol consisting of propane in which both methylene hydrogens at position 2 have been replaced by 2-hydroxyphenyl groups.
The molecule <smiles>CC1=C(SC(=N1)C(=O)O)CCOP(=O)(O)O</smiles> is 1,3-Thiazole substituted at C-2, -4 and -5 with carboxy, methyl and 2-(phosphonooxy)ethyl groups respectively. It is a member of 1,3-thiazoles and a monoalkyl phosphate. It is a conjugate acid of a 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate(3-).
The molecule <smiles>C(CC(=O)O)C(=O)C(=O)N</smiles> is a 4-oxo monocarboxylic acid. It derives from a glutaramic acid. It is a conjugate acid of a 4-oxoglutaramate.
The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C(=O)O)O</smiles> is a pentacyclic triterpenoid that is olean-12-ene substituted by carboxy groups at positions 23 and 28 and hydroxy groups at positions 3 and 16 ( the 3beta,16alpha stereoisomer). It has a role as a metabolite. It is a pentacyclic triterpenoid, a hydroxy carboxylic acid and a secondary alcohol. It derives from a hydride of an oleanane.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-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-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H](C(=O)O)N)[Se]</smiles> is the L-enantiomer of selenocysteine. It has a role as a human metabolite. It is a L-alpha-amino acid, a selenocysteine, a proteinogenic amino acid and a L-alanine derivative. It is a conjugate base of a L-selenocysteinium. It is a conjugate acid of a L-selenocysteinate(1-). It is an enantiomer of a D-selenocysteine. It is a tautomer of a L-selenocysteine zwitterion.
The molecule <smiles>CC(=O)O[C@@H](C=C)c1ccc(OC(C)=O)cc1</smiles> is an  acetate ester that is chavicol acetate substituted by an acetoxy group at position 1'. It has the role of antineoplastic agent. It has the role of NF-kappaB inhibitor. It has the role of plant metabolite. Its functional parent is chavicol.  It is also related to or classified as acetate ester . It is also related to or classified as phenylpropanoid.
The molecule <smiles>C1CN(CCN1CCS(=O)(=O)[O-])CCS(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic salt, being the disodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent. It has a role as a buffer. It contains a 2,2'-piperazine-1,4-diylbisethanesulfonate.
The molecule <smiles>C[C@@]1(CC[C@@H](C([C@@H]1CC[C@@]2([C@H](CCC3=COC4=C(C[C@H]32)C=C(C=C4)C(=O)O)Br)C)(C)C)Br)O</smiles> is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6 and 6a and is substituted by a bromo, 2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). An isomer of callophycoic acid C, it is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid, an organobromine compound and a tertiary alcohol.
The molecule <smiles>CC1=CC(=NC=C1)NS(=O)(=O)C2=CC(=C(N=C2)Cl)Br</smiles> is 5-bromo-6-chloro-N-(4-methyl-2-pyridinyl)-3-pyridinesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as pyridines.
The molecule <smiles>C/C/1=C\\CC/C(=C\\C[C@@H](CC1)C(C)(C)O)/C</smiles> is a germacrane sesquiterpenoid that is germacra-1(10),4-diene carrying an additional hydroxy substituent at position 11. It is a germacrane sesquiterpenoid and a tertiary alcohol.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)OS(=O)(=O)O)O)O</smiles> is a monosaccharide sulfate that is beta-D-galactose bearing a single sulfo substituent at position 3; sulfatide in which both acyl chains have been removed by treatment with ceramide glycanase. It has a role as an epitope. It derives from a beta-D-galactose.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C78 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoic acid.
The molecule <smiles>CC(=O)OCCOCCOC(=O)C</smiles> is an acetate ester that is the diacetate obtained by the formal condensation of the two hydroxy groups of diethylene glycol with two molecules of acetic acid respectively. It has a role as a metabolite. It derives from a diethylene glycol.
The molecule <smiles>C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC</smiles> is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-methoxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1-methyl-1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.12 (cGMP-dependent protein kinase) inhibitor. It is a gamma-lactam, an organic heterooctacyclic compound, a methyl ester, a hemiaminal and an indolocarbazole.
The molecule <smiles>O=C1O[C@H]([C@@H](NC(=O)/C(/NC(=O)C[C@H](O[C@@H]2O[C@H]([C@H](O)[C@@H]([C@@H]2O)O)CO)CCCCCCCCCCC)=C/C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(N[C@@H](C(NCC(N([C@@H](C(N[C@H]1CCCN=C(N)N)=O)[C@H](O)C)C)=O)=O)CCC(=O)N)=O)CC(C)C)[C@@H](O)C)C</smiles> is Herbicolin A. It is also related to or classified as glycoside . It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=CC=C2)NC(=NCC(=O)O)NC3=CC=C(C=C3)C#N</smiles> is a trisubstituted guanidine, carrying 4-cyanophenyl, diphenylmethyl and carboxymethyl substituents, which is known to act as a highly potent sweetening agent. It has a role as an epitope and a sweetening agent. It is a glycine derivative and a member of guanidines.
The molecule <smiles>C[C@H](NC(=O)CCC([O-])=O)C([O-])=O</smiles> is A doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-succinyl-L-alpha-amino acid. Major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3</smiles> is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a benzoyl group at position 5. It has a role as an antinematodal drug, a tubulin modulator and a microtubule-destabilising agent. It is a member of benzimidazoles, a carbamate ester and an aromatic ketone. It derives from a hydride of a 1H-benzimidazole.
The molecule <smiles>N[C@@H](CS([O-])=O)C([O-])=O</smiles> is dianion of 3-sulfino-L-alanine arising from deprotonation of carboxy and sulfinate groups.  It is also related to or classified as L-alpha-amino acid anion . It is also related to or classified as alkanesulfinate.
The molecule <smiles>C1C[C@H]([NH2+]C1)C(=O)NCC(=O)[O-]</smiles> is the zwitterion of L-prolinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of proline. Major microspecies at pH 7.3. It is a tautomer of a L-prolylglycine.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)CCC(=O)O)CCC(=O)O.[Fe]</smiles> is a metalloporphyrin consisting of coproporphyrin III with a central iron atom. It has a role as a cofactor. It is a conjugate acid of a Fe-coproporphyrin III(4-).
The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H](O1)OC[C@@H]([C@@H]([C@@H](COP(=O)(O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)OC[C@@H]([C@@H]([C@@H](COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)OC[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)CO)O)O)O)CO)O)O)O)O)O)O</smiles> is a trimeric glycoside phosphate comprising three beta-D-ribosyl-(1->1)-D-ribitol-5-phosphate repeating units that are joined to each other by phosphodiester linkages. It derives from a ribitol.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is tetratriacontapentaenoic acid having five double bonds located at positions 19, 22, 25,28 and 31 (the 19Z,22Z,25Z,28Z,31Z-isomer). It is an omega-3 fatty acid and a tetratriacontapentaenoic acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoate.
The molecule <smiles>C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a steroid acid that is 5alpha-cholest-7-en-26-oic acid that has S configuration at position 25 and is substituted by a hydroxy group at the 3alpha position. It is an endogenous ligand for DAF-12 in Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3alpha-hydroxy steroid, a steroid acid, a monocarboxylic acid and a cholestanoid.