mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H]C(=O)CCCCCCC([H])=C([H])CCCCCCCC</smiles> is A monounsaturated fatty aldehyde that is heptadecanal carrying a double bond at position 8. 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 monounsaturated fatty aldehyde.
The molecule <smiles>C1C[C@@H](C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](OC5O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)O</smiles> is isomeliandiol.  It is also related to or classified as epoxide . It is also related to or classified as tetracyclic triterpenoid, organic heterohexacyclic compound.
The molecule <smiles>C([C@H]([C@H](C(=O)[O-])O)O)OP(=O)([O-])[O-]</smiles> is trianion of 4-phospho-D-erythronic acid arising from deprotonation of phosphate and carboxylic acid functions. It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 4-phospho-D-erythronic acid.
The molecule <smiles>OC[C@H](O)[C@H]1O[C@H](O)[C@H](O)[C@H]1O</smiles> is l-idofuranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is also related to or classified as L-idofuranose .
The molecule <smiles>C(C=C)(=O)NC1=CC2=C(N=CN=C2C=C1)NC=3C=C(C=CC3)Br</smiles> is A member of the class of quinazolines carrying bromoanilino and acrylamido substituents at positions 4 and 6 respectively. It has the role of epidermal growth factor receptor antagonist. It is also related to or classified as secondary carboxamide . It is also related to or classified as acrylamides, bromobenzenes, quinazolines, substituted aniline.
The molecule <smiles>C1=C(C2C(C(C1)C2)(C)CC/C=C(\C(O)=O)/C)C</smiles> is A sesquiterpenoid that is alpha-bergamotene in which one of the methyl groups attached to the exocyclic C=C double bond has been oxidised to form the corresponding carboxylic acid. It has the role of insecticide. It has the role of plant metabolite. Its functional parent is alpha-bergamotene. It is also related to or classified as sesquiterpenoid, bridged compound, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>Oc1cc(O)c2c(c1)oc1c(O)ccc(O)c1c2=O</smiles> is A member of the class of xanthones that is xanthone which is substituted by hydroxy groups at positions 1, 3, 5, and 8. A natural product found particularly in Iris nigricans and Gentiana campestris. It has the role of antioxidant. It has the role of metabolite. It has the role of mutagen. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of radical scavenger. Its functional parent is xanthone. It is also related to or classified as tetrol, xanthones.
The molecule <smiles>CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C</smiles> is a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have R configuration. It is a component of Spanish verbena oil, from Verbena triphylla. It has a role as a plant metabolite. It is a terpenoid and a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one. It is an enantiomer of a (S)-(-)-verbenone.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]1([H])[C@@H](CC[C@]3(C)C2=C)C(C)C</smiles> is A sesquiterpene that is octahydro-1H-1,4-methanoindene bearing methyl, isopropyl and methylidene substituents at positions 4, 7 and 8 respectively (the 1S,3aR,4S,7S,7aS-isomer). It has the role of plant metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as bridged compound.
The molecule <smiles>C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-vancosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CN(C)C(=O)N(C)C</smiles> is a member of the class of ureas that is urea substituted by methyl groups at positions 1, 1, 3 and 3 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
The molecule <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=CC=C(C3OC4=C(C(=O)C3)C(O)=C(C=C4)CC=C(C)C)C=C2)C)[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is 5,4'-Dihydroxy-6-C-prenylflavanone 4'-xylosyl-(1->2)-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=[NH+]CCCC[C@@H](C(=O)O)[NH3+])N</smiles> is an alpha-amino-acid cation obtained by protonation of the alpha-amino and imine functions of N(6)-acetimidoyl-L-lysine It is an alpha-amino-acid cation and a carboxamidinium ion. It is a conjugate base of a N(6)-acetimidoyl-L-lysine.
The molecule <smiles>C1(=CC(=CC=C1O)CC[NH+](C)C)OC</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C</smiles> is an acetate ester, a steroid ester, a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a betamethasone.
The molecule <smiles>[Na+].OC1=C(C=C(O)C=C1)C([O-])=O</smiles> is Gentisic acid sodium. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>[H][C@]12C[C@@H](O)C=C[C@]11CC[NH+](C)CC3=C1C(O2)=C(OC)C=C3</smiles> is A tertiary ammonium ion that is conjugate acid of galanthamine resulting from the protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of galanthamine. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CC\C=C(/C)CO</smiles> is A 3beta-sterol that is lanosterol carrying a hydroxy group at position 26. Its functional parent is lanosterol. It is also related to or classified as 14alpha-methyl steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as tetracyclic triterpenoid, 26-hydroxy steroid.
The molecule <smiles>C(C(=O)C(=O)[O-])C(=O)[O-]</smiles> is a C4-dicarboxylate resuting from deprotonation of both carboxy groups of oxaloacetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a C4-dicarboxylate and an oxo dicarboxylic acid dianion. It derives from a succinate(2-). It is a conjugate base of an oxaloacetic acid.
The molecule <smiles>OC(C(O)C([O-])=O)C(O)=O</smiles> is A tartaric acid anion that is the conjugate base of 2,3-dihydroxybutanedioic acid. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It is a conjugate acid of 2,3-dihydroxybutanedioate. It is also related to or classified as tartrate.
The molecule <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is the penta-anion obtained by removing protons from the imide nitrogen, phosphate, and carboxylic acid groups of coenzyme gamma-F420-2. It is also related to or classified as ribitol phosphate, tricarboxylic acid anion, dialkyl phosphate anion, pyrimidoquinolines.
The molecule <smiles>CN(C)C(=O)NC1=CC=CC(=C1)C1=CC=C(C=C1)N(C)C</smiles> is A biphenyl that is 1,1'-biphenyl substituted by (dimethylcarbamoyl)amino and dimethylamino groups at positions 3 and 4', respectively. It is a potent inhibitor of adipose triglyceride lipase activity (IC50 = 700nM). It has the role of EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It has the role of cardioprotective agent. It is also related to or classified as biphenyls, aromatic amine, ureas, tertiary amino compound.
The molecule <smiles>C1=C(C(=C(N1)CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CO)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-]</smiles> is octaanion of preuroporphyrinogen arising from global deprotonation of the eight carboxy groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a preuroporphyrinogen.
The molecule <smiles>OC(=O)[C@@H](NC1=CC(O)=C(O)C=C1)C</smiles> is 3, 4 Dihydroxy phenyl alanine. It is also related to or classified as alanine derivative.
The molecule <smiles>C=1(C(=CC(=CC1)Cl)OCC=C)C(=O)NCCN(CC)CC.Cl</smiles> is Alloclamide hydrochloride. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(=O)NC1=C(C=CC(=C1)C(=O)O)[O-]</smiles> is a carboxylic acid anion resulting from the deprotonation of the carboxy group of 3-acetamido-4-hydroxybenzoic acid. The major microspecies at pH 7.3. It is a conjugate base of a 3-acetamido-4-hydroxybenzoic acid.
The molecule <smiles>C([O-])(C(=O)CBr)=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-bromopyruvic acid, arising from deprotonation of the carboxy group. Its functional parent is pyruvate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>C1(=C(C=C(C=C1OC)CC[NH+](C)C)O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCOCC(=O)COP(=O)(O)O</smiles> is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as (9Z,12Z)-octadecadienyl. It is a conjugate acid of a 1-(9Z,12Z)-octadecadienylglycerone 3-phosphate(2-).
The molecule <smiles>[C@H](CC)(C(/C=C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O)O</smiles> is A member of the class of resolvins that is (5Z,8Z,11Z,13E,15E)-icosapentaenoic acid which is substituted at positions 17 and 18 by hydroxy groups (the 17,18S stereoisomer). It has the role of anti-inflammatory agent.  It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as diol . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid.
The molecule <smiles>CC(C)=CCC[C@@]1(C)[C@H]2CCC(=C)[C@@H]1C2</smiles> is A sesquiterpene consisting of a bicyclo[3.1.1]heptane skeleton substituted at position 2 by a methylidene group and at position 6 by methyl and 4-methylpent-3-en-1-yl groups (the all-S diastereoisomer). It has the role of plant metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as bridged compound.
The molecule <smiles>C1(=C(C=C(C=C1OC)CC[NH2+]C)O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C1=CC(=CC=C1/C=C\\C(=O)NCCCCN=C(N)N)O</smiles> is a p-coumaroylagmatine in which the double bond of the coumaroyl component has Z-geochemistry. It derives from a cis-4-coumaric acid. It is a conjugate acid of a (Z)-p-coumaroylagmatine(1+).
The molecule <smiles>[H]C(=O)C(\C)=C\CC[C@@H](C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3</smiles> is A 3beta-sterol that is lanosterol carrying an oxo group at position 26. Its functional parent is lanosterol.  It is also related to or classified as 14alpha-methyl steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as steroid aldehyde, tetracyclic triterpenoid.
The molecule <smiles>C#CC#CC=C=C/C=C\\C=C\\CC(=O)O</smiles> is a straight-chain polyunsaturated fatty acid comprising tridecanoic acid having (E)- and (Z)-double bonds at positions 3 and 5 respectively, an allenic system at positions 7-9 and triple bonds at positions 10 and 12. It is a long-chain fatty acid, a polyunsaturated fatty acid, a straight-chain fatty acid, an acetylenic fatty acid, an allenic fatty acid and a terminal acetylenic compound.
The molecule <smiles>[C@@H]12[C@@]([C@@H](CCC1=C)C2)(C)CC/C=C(/C(=O)O)\C</smiles> is A sesquiterpenoid that is (+)-endo-beta-bergamotene in which one of the methyl groups attached to the C=C double bond in the side-chain has been oxidised to form the corresponding carboxylic acid. It has the role of insecticide. It has the role of plant metabolite. It is also related to or classified as sesquiterpenoid, bridged compound, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[NH2+][C@@H](Cc1ccccc1)C([O-])=O</smiles> is zwitterionic form of N-methyl-L-phenylalanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[H][C@@]12CC3=C(C=CC(=O)N3)[C@@]([NH3+])(CC(C)=C1)\C2=C\C</smiles> is A primary ammonium ion that is the conjugate acid of huperzine A resulting from the protonation of the primary amino group; major species at pH 7.3. It is a conjugate acid of huperzine A. It is also related to or classified as primary ammonium ion .
The molecule <smiles>CC1=C(C(=O)CC1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)CC=C</smiles> is a partly enantiopure variant of allethrin consisting of a mixture of two allethrin isomers (1R,trans;1R and 1R,trans;1S) in an approximate ratio of 1:1. Widely registered mosquito adulticide and spatial repellent. Bioallethrin is a synthetic pyrethroid used as a pesticide against household pest insects such as mosquitoes, houseflies and cockroaches.
The molecule <smiles>OC1=CC=C2C3(OC(C4=C3C=C(C=C4)C(O)=O)=O)C=5C(OC2=C1)=CC(=CC5)O.OC1=CC=C2C3(OC(C4=C3C=CC(=C4)C(O)=O)=O)C=5C(OC2=C1)=CC(=CC5)O</smiles> is A commercially available mixture of 5-carboxyfluorescein and 6-carboxyfluorescein isomers. A fluorescent dye, it is commonly used as a tracer agent. It has the role of tracer. It has the role of fluorescent dye. It is also related to or classified as mixture.
The molecule <smiles>C1(=CC(=CC=C1O)CC[NH2+]C)OC</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[Li+].[N+](=O)([O-])[O-]</smiles> is the inorganic nitrate salt of lithium. It has a role as an oxidising agent. It is an inorganic nitrate salt and a lithium salt.
The molecule <smiles>C\C(\C=N\NC(N)=[NH2+])=N/NC(N)=[NH2+]</smiles> is A guanidinium ion obtained by protonation of the two imino nitrogens of mitoguazone; major species at pH 7.3. It is a conjugate acid of mitoguazone. It is also related to or classified as guanidinium ion .
The molecule <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CC/C=C(\C)/C([O-])=O)[H])C)C)C</smiles> is 3beta-hydroxy-lanosta-8, 24-dien-26-oate. Its functional parent is lanosterol. It is also related to or classified as 14alpha-methyl steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>C1CCC(CC1)C2=CC3=C(C=C2)N4CCN[C@H]5C4=C3CCC5.Cl</smiles> is a hydrochloride prepared from equimolar amounts of (R)-tetrindole and hydrochloric acid. It contains a (R)-tetrindole(1+). It is an enantiomer of a (S)-tetrindole hydrochloride.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O</smiles> is A menaquinone whose side-chain contains 8 isoprene units in an all-trans-configuration. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as menaquinone .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and a docosanoic acid.
The molecule <smiles>C1=CC(=CC=C1C(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-hydroxybenzoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 4-hydroxybenzoyl-AMP.
The molecule <smiles>O1[C@@H]([C@H]([C@](O)(C1)CC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C=C2)CO)C4=CC(OC)=C(O)C=C4</smiles> is 4-{[(3s,4r,5s)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)tetrahydro-3-furanyl]methyl}-2-methoxyphenyl beta-d-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>[C@@]123C(=NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2[NH+](CC=C5)CC3)CC)(C(=O)OC)O</smiles> is an indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of (3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersonine. It is also related to or classified as indole alkaloid cation.
The molecule <smiles>S1(=O)C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N</smiles> is Lamivudine sulfoxide. It is also related to or classified as nucleobase-containing molecular entity, carbohydrate derivative.
The molecule <smiles>P(OC[C@@H](COC(CCCCC)=O)OC(CCCCC)=O)(=O)(O)O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as hexanoyl. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate . It is also related to or classified as hexanoate ester .
The molecule <smiles>O1C(OC2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=CC=C4)C(O)C(O)C1CO</smiles> is 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC(=CC=C1C(C2=C(C(=C(C=C2)Cl)O)O)C(Cl)(Cl)Cl)Cl</smiles> is a chlorocatechol and a member of monochlorobenzenes. It has a role as a mouse metabolite. It derives from a DDT.
The molecule <smiles>CC(C)=CCCC1(C)C2CC=C(C)C1C2</smiles> is A sesquiterpene consisting of a bicyclo[3.1.1]hept-2-ene skeleton substituted at positions 2 and 6 by methyl groups and at position 6 by a 4-methylpent-3-en-1-yl group. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as polycyclic olefin, bridged compound.
The molecule <smiles>[O-]C(=O)CCCCCC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of pimelic acid.  It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as pimelate.
The molecule <smiles>[C@@]123[C@@H](NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2[NH+](CC=C5)CC3)CC)(C(=O)OC)O</smiles> is an indole alkaloid cation that is the conjugate acid of (3R)-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of (3R)-3-hydroxy-2,3-dihydrotabersonine. It is also related to or classified as indole alkaloid cation.
The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCCCC</smiles> is a wax ester resulting from the formal condensation of the carboxy group of elaidic acid with the hydroxy group of hexadecan-1-ol. It derives from an elaidic acid and a hexadecan-1-ol.
The molecule <smiles>C[N+]1=C2C=CC=C(C2=NC3=CC=CC=C31)C(=O)[O-]</smiles> is an iminium betaine consisting of phenazine carrying carboxylate- and methyl substituents at positions 1 and 5 respectively. It is a phenazine and an iminium betaine.
The molecule <smiles>CO[C@H](C\C=C/C=C/CC\C=C\C[C@H](C)\C=C\C(\CC([O-])=O)=C/C([O-])=O)C(\C)=C/C=C(\C)C([O-])=O</smiles> is A tricarboxylic acid anion resulting from the deprotonation of the three carboxy groups of bongkrekic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid anion.
The molecule <smiles>O1C(OC2=C3OC4=C(OC)C=C(CCCC(O)C(=O)CC(O)C(=C3)C=C2)C=C4)C(O)C(O)C(O)C1C(O)=O</smiles> is 6-({8,11-dihydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.1?,?]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O[C@@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C4C=CC(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O)C)CO)O)O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid.
The molecule <smiles>[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C</smiles> is A tetracycline analogue having a dimethylamino group at position 7 and lacking the methyl and hydroxy groups at position 5. It has the role of geroprotector. It has the role of antibacterial drug. It has the role of Escherichia coli metabolite. It is a conjugate acid of minocycline(1-). It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as tetracyclines, tetracenomycin.
The molecule <smiles>C1(=C(C=C(C=C1OC)CC[NH2+]C)O)OC</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC\\1=N[C@H](S/C1=C\\COP(=O)(O)O)C(=O)O</smiles> is a 2,5-dihydro-1,3-thiazole carrying carboxy-, methyl- and (2-phosphonooxy)ethylidene-substituents at positions 2, 4 and 5 respectively. It has a role as a bacterial metabolite. It is a member of 1,3-thiazoles, a monocarboxylic acid, a phosphate monoester and an olefinic compound.
The molecule <smiles>O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4)[H]</smiles> is 4'-O-Glucosylvitexin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)CC(C)C</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> is A gluconic acid phosphate having the phosphate group at the 6-position. It is an intermediate in the pentose phosphate pathway. It has the role of fundamental metabolite. It is a conjugate acid of 6-phospho-D-gluconate. It is a conjugate acid of 6-phosphonatooxy-D-gluconate. It is also related to or classified as gluconic acid phosphate.
The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2[C@@H](C=C1C=C)O)(CCCC3(C)C)C</smiles> is a diterpenoid that is the 11alpha-hydroxy-derivative of ent-cassa-12,15-diene. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)C(=O)[O-])C4=C(NC5=CC=CC=C54)O</smiles> is a monocarboxylic acid anion that is the conjugate base of deoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a deoxyviolaceinic acid.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN</smiles> is a C-nitro compound that is phenylhydrazine substituted at the 2- and 4-positions by nitro groups. It has a role as a reagent. It is a member of phenylhydrazines and a C-nitro compound.
The molecule <smiles>[NH3+][C@H](C[SeH])C(O)=O</smiles> is A selenocysteinium that has D configuration. It is a conjugate acid of D-selenocysteine. It is also related to or classified as selenocysteinium .
The molecule <smiles>C=1(C=C(C(O)=CC1)O)CC[NH+](C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C=C/C=C(\\C)/C(=O)[O-]</smiles> is a carboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of beta-D-glucosyl crocetin. The major species at pH 7.3. It is a conjugate base of a beta-D-glucosyl crocetin.