mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@]4(O[C@]4([C@H]([C@@H]3C=CC[C@@H]([C@H]([C@H](C=C1)C)O)C)O)C)C)CC5=CC=CC=C5</smiles> is Epoxycytochalasin Z8. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>[C@](CO/C=C\CCCCCCCCCCCCCCCC)(OC(=O)CCC/C=C\C\C=C/C=C/[C@H](C/C=C\CCCCC)O)([H])COP(OCCN)(O)=O</smiles> is PE(P-18:0/20:4(5Z,8Z,10E,14Z)(12OH[S])).  It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine . It is also related to or classified as oxidized glycerophosphoethanolamine.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)NS2</smiles> is an organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion. It has a role as a disinfectant, a platelet aggregation inhibitor, an environmental contaminant, a xenobiotic, a drug allergen and a sensitiser. It is an organonitrogen heterocyclic compound and an organic heterobicyclic compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O</smiles> is A D-xylopyranose in with an alpha-configuration at the anomeric position. It has the role of algal metabolite. It is also related to or classified as D-xylopyranose .
The molecule <smiles>O=C(O)C[C@@H]1[C@H]([C@@H](O)CC1)C/C=C\CC</smiles> is 7-iso-cucurbic acid. Its functional parent is jasmonic acid. It is also related to or classified as lipid .
The molecule <smiles>[Br-].[Br-].[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\C1=C\CO)c1ccccc1N1\C=C3\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\C5=C\CO)c5ccccc5N(\C=C2/[C@@]41[H])[C@@]37[H]</smiles> is the organic bromide salt of alcuronium. It has the role of drug allergen. It is also related to or classified as organic bromide salt.
The molecule <smiles>N1([C@@H](CCCC1)C(=O)O)O</smiles> is an N-hydroxypipecolic acid in which the chiral centre has L configuration. Its functional parent is L-pipecolic acid. It is also related to or classified as N-hydroxypipecolic acid .
The molecule <smiles>C(C(CO)(C(=O)O)N)O</smiles> is a serine derivative in which the alpha-hydrogen of serine is replaced by a hydroxymethyl group. It is an aminodiol, a dihydroxy monocarboxylic acid and a serine derivative.
The molecule <smiles>[O-]C(=O)CC=[N+]([O-])[O-]</smiles> is dianion of 3-aci-nitropropanoic acid arising from deprotonation of carboxy and nitro groups; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)CO)O)O)O</smiles> is this compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. It is a glycoside and a member of indoles.
The molecule <smiles>[C@](CO/C=C\CCCCCCCCCCCCCC)(OC(=O)CCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCCC)O)([H])COP(OCCN)(O)=O</smiles> is PE(P-16:0/20:4(5Z,8Z,10E,14Z)(12OH[S])).  It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine . It is also related to or classified as oxidized glycerophosphoethanolamine.
The molecule <smiles>OC[C@]1(O)OC[C@@H](O)[C@H]1O</smiles> is A D-ribulose with an alpha-configuration at the anomeric position. It is also related to or classified as D-ribulose .
The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H]([C@@H](C5(C)C)OC(=O)C6=CC(=C(C=C6)O)OC)C(=O)O)C)C)C(=O)O</smiles> is a pentacyclic triterpenoid, a dicarboxylic acid, an aromatic ether and a member of phenols. It has a role as a plant metabolite. It derives from a vanillic acid.
The molecule <smiles>O=C1C(=CCC(=O)O[C@@]23C(=O)N[C@H]([C@@H]2[C@]4(C)[C@]([C@H]([C@@H]3C=CC[C@@H]1C)O)(O4)C)CC5=CC=CC=C5)C</smiles> is Epoxycytochalasin Z17. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>O[C@@H]1CO[C@H](OP(O)(O)=O)[C@H](O)[C@H]1O</smiles> is A xylose phosphate that is alpha-D-xylose carrying a phosphate group at position 1. Its functional parent is alpha-D-xylose. It is a conjugate acid of alpha-D-xylose 1-phosphate(2-). It is also related to or classified as xylose phosphate.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O</smiles> is A pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3beta-hydroxy and 28-carboxy substituents. It is found in the bark and other plant parts of several species of plants including Syzygium claviflorum. It exhibits anti-HIV, antimalarial, antineoplastic and anti-inflammatory properties. It has the role of antineoplastic agent. It has the role of antimalarial. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of anti-HIV agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)(C)CCC(=O)OC)C(=C)C</smiles> is a triterpenoid that is the methyl ester of lansiolic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as an antibacterial agent and a plant metabolite. It is a secondary alcohol, a triterpenoid and a methyl ester. It derives from a lansiolic acid.
The molecule <smiles>[O-]C(=O)\C=C1OC(=O)C(Cl)=C/1</smiles> is the conjugate base of trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-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>CC1=C(C(=C(C=C1O)OC)O)C/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)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a polyprenylhydroquinone in which the polyprenyl substituent is decaprenyl at C-2; additional methyl and methoxy groups are also present at positions C-3 and C-6 respectively. It is a polyprenylhydroquinone and a member of hydroquinones.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(O)=O)O)O)O)[H])C)[H])C</smiles> is A steroid glucosiduronic acid that is 5alpha-dihydrotestosterone having a beta-D-glucuronosyl-(1->2)-glucuronic acid residue attached at position 17. Its functional parent is 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide](2-). It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as steroid glucosiduronic acid, disaccharide derivative.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)[O-])O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is an organic anion obtained by selective deprotonation of the 7-hydroxy group of kaempferol 3-O-beta-D-galactoside; major species at pH 7.3. It is a conjugate base of a kaempferol 3-O-beta-D-galactoside.
The molecule <smiles>CS(=O)C1=CC(=CC(=C1O)CO)O</smiles> is a benzyl alcohol with hydroxy substituents at positions 2 and 5 and a methanesulfinyl group at position 3. It is a fungal secondary metabolite from Ampelomyces sp. SC0307 and has antibacterial activity against Escherichia coli, Pseudomonas aeruginosa and Proteus vulgaris. It has a role as a metabolite and an antibacterial agent. It is a sulfoxide, a member of benzyl alcohols and a member of hydroquinones.
The molecule <smiles>O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1</smiles> is the (2S,3S)-stereoisomer of dihydromyricetin. It is also related to or classified as dihydromyricetin . It is also related to or classified as secondary alpha-hydroxy ketone .
The molecule <smiles>CCCCC(O)C(O)CO</smiles> is A triol comprising heptane substituted with hydroxy groups at C-1, -2 and -3. It is also related to or classified as triol.
The molecule <smiles>O=C1C2=C(C(O)=CC=C2[C@@H]3O[C@@H]([C@@H](N(C)C)CC3)C)[C@H](O)C45C1(O4)[C@@H](O)[C@@H](CC(=O)O)O[C@@H]5C</smiles> is Qinimycin C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(C(Cl)(F)F)(F)(Cl)Cl</smiles> is 1,1,2-Trichlorotrifluoroethane. It has the role of NMR solvent. It has the role of refrigerant. It is also related to or classified as chlorofluorocarbon, haloalkane.
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O</smiles> is the D-enantiomer of dTDP-galactose. It is a conjugate acid of dTDP-D-galactose(2-). It is also related to or classified as dTDP-galactose.
The molecule <smiles>[CH](C(=O)O)N</smiles> is an alpha-amino-acid radical derived from glycine. It has a role as a fundamental metabolite. It derives from a glycine.
The molecule <smiles>COC1=CC(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\C2=CC(OC)=C(O)C(O)=C2)C(=O)\C=C\C2=CC(OC)=C(O)C(O)=C2)=CC(O)=C1O</smiles> is A N(1),N(5),N(10)-tri-(5-hydroxyferuloyl)-spermidine in which the three double bonds adopt trans-configuration. Its functional parent is (E)-5-hydroxyferulic acid. It is also related to or classified as N(1),N(5),N(10)-tri-(5-hydroxyferuloyl)-spermidine .
The molecule <smiles>[Cl-].[NH3+]C12CC3CC(CC(C3)C1)C2</smiles> is A hydrochloride obtained by combining amantadine and hydrochloric acid in equimolar amounts. It has the role of antiviral agent. It has the role of dopamine agonist. It has the role of NMDA receptor antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>[O-]C(=O)[C@H]1CCC=N1</smiles> is A 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (R)-1-pyrroline-5-carboxylic acid. It is also related to or classified as 1-pyrroline-5-carboxylate .
The molecule <smiles>C1=CC(=C(C=C1NC(=O)NC2=C(C=C(C=C2)Cl)O)Cl)Cl</smiles> is a phenylureathat is urea substituted by 4-chloro-2-hydroxyphenyl and 3,4-dichlorophenyl groups at positions 1 and 3 respectively. A metabolite of triclocarban. It is a dichlorobenzene, a member of monochlorobenzenes and a member of phenylureas.
The molecule <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is 7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one. It has the role of bile acid metabolite. It is also related to or classified as 3-oxo-5beta-steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 12alpha-hydroxy steroid, 26-hydroxy steroid.
The molecule <smiles>O=C1OC2=C(C=CC(=C2)OC3OC(C(OC)C(C3O)OC(=O)C=4NC(C)=CC4)(C)C)C(=C1NC(=O)C5=CC(OC)=C(O)C=C5)O</smiles> is Declovanillobiocin.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>C1(C(C(=C(C(C1(C)C)=O)C(CCC2=CC=CC=C2)=O)O)(C)C)=O</smiles> is Grandiflorone.  It is also related to or classified as quinone . It is also related to or classified as benzoquinones.
The molecule <smiles>C[C@@H]1C2=C(C3=C(C=C(C=C3)OC)OC2=O)O[C@]1(C)CC/C=C(\\C)/CC4=CC(=CO4)C</smiles> is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by methoxy group at position 7, methyl group at positions 2 and 3 (relatively trans configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin.
The molecule <smiles>OC1C=2C(N(C1)C)=CC(C(C2)=NNC(N)=O)=O</smiles> is carbazochrome. Its functional parent is semicarbazide. It is also related to or classified as indoles.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4-(dimethylamino)-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCNC(=O)COC(=O)C1=CC2=C(S1)N(N=C2C)C3=CC=CC=C3</smiles> is 3-methyl-1-phenyl-5-thieno[2,3-c]pyrazolecarboxylic acid [2-(butylamino)-2-oxoethyl] ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10R)-9-[(dimethylamino)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]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=C(C=C1)CC(=O)O)OC</smiles> is a phenylacetic acid substituted at positions 3 and 4 by methoxy groups. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a dimethoxybenzene and a member of phenylacetic acids.
The molecule <smiles>O(C(=O)CCCC/C=C/CC)C</smiles> is formyl 6E-nonenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C(OC(CCCCCCCCCCCCCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]</smiles> is an O-acylcarnitine in which the acyl group is specified as heptadecanoyl. It has the role of biomarker. It has the role of human metabolite. It has the role of rat metabolite. Its functional parent is heptadecanoic acid. It is also related to or classified as O-acylcarnitine.
The molecule <smiles>C1CC(=CN([C@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N</smiles> is a doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (S)-NADHX; major species at pH 7.3. It derives from a NADH(2-). It is a conjugate base of a (S)-NADHX(1-).
The molecule <smiles>O1C([C@@H](O)CC[C@@]1(C)C=C)(C)C</smiles> is Linalool oxide III. It is also related to or classified as linalool oxide pyranoside .
The molecule <smiles>COC1=CC=C(O)C(C(=O)C2=CC=C(C=C2)C(=O)O[C@@H]2CCCNC[C@H]2NC(=O)C2=CC=NC=C2)=C1F</smiles> is A member of the class of azepanes that is azepane substituted by (pyridin-4-ylcarbonylamino and [4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]oxy groups at positions 3 and 4 (the 3R,4R-stereoisomer). It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as secondary carboxamide .   It is also related to or classified as phenols .    It is also related to or classified as monofluorobenzenes . It is also related to or classified as monomethoxybenzene, pyridinecarboxamide, benzoate ester, azepanes, aromatic ketone.
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)C3CCCCC3</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-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]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)C[NH2+]C(C)(C)C</smiles> is the methanesulfonate salt of bitolterol. A beta2-adrenergic receptor agonist, it is used for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema. It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent. It has the role of anti-asthmatic drug. It is also related to or classified as carboxylic ester . It is also related to or classified as secondary alcohol .  It is also related to or classified as diester . It is also related to or classified as methanesulfonate salt.
The molecule <smiles>O=C1C2=C(C(O)=CC=C2[C@@H]3O[C@@H]([C@@H](NC)CC3)C)[C@H](O)C45C1(O4)[C@@H](O)[C@@H](CC(=O)O)O[C@@H]5C</smiles> is Qinimycin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 2-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. Its functional parent is 2-hydroxy-17beta-estradiol. It is a conjugate acid of 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).   It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, 2-hydroxy steroid.
The molecule <smiles>C1CCNC(=O)C1</smiles> is a delta-lactam that is piperidine which is substituted by an oxo group at position 2. It has a role as an EC 1.2.1.88 (L-glutamate gamma-semialdehyde dehydrogenase) inhibitor. It is a member of piperidones and a delta-lactam.
The molecule <smiles>CC1(C)C2CC(=O)C1(C)CC2O</smiles> is A cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 5. Its functional parent is camphor. It is also related to or classified as bornane monoterpenoid, cyclic monoterpene ketone.
The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H]([C@@](O1)(CO)O)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of alpha-D-sedoheptulopyranose 7-phosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-sedoheptulopyranose 7-phosphate.
The molecule <smiles>C1CC[NH+]2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O</smiles> is an organic cation that is the conjugate acid of lupanine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lupanine.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C=4C=CC(=CC4)CC(C)C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
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)CCCCCCCC=C)O</smiles> is a monounsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9-decenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a dec-9-enoic acid. It is a conjugate acid of a 9-decenoyl-CoA(4-).
The molecule <smiles>CCCCCC(=O)SCCC</smiles> is A thioester obtained by the formal condensation of the carboxy group of hexanoic acid with the thiol group of propane-1-thiol. It has the role of plant metabolite. Its functional parent is hexanoic acid. Its functional parent is propane-1-thiol. It is also related to or classified as thioester .
The molecule <smiles>Oc1ccc(\C=C/C([O-])=O)cc1O</smiles> is the conjugate base of cis-caffeic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C=1(C(=C(C2=C(C1C)OC(=CC2=O)C3=CC=CC=C3)O)C)OC</smiles> is Desmosflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCC(C)(C)C1=CC=C(C=C1)OCC(CN2CCC(CC2)C(=O)OCC)O</smiles> is 1-[2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-4-piperidinecarboxylic acid ethyl ester.  It is also related to or classified as carboxylic acid . It is also related to or classified as piperidines.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)C</smiles> is ponasterone A.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as phytoecdysteroid, 20-hydroxy steroid, 2beta-hydroxy steroid, 14alpha-hydroxy steroid, 22-hydroxy steroid, 6-oxo steroid.
The molecule <smiles>C1COCC[NH+]1CCS(=O)(=O)[O-]</smiles> is a Good's buffer substance, pKa = 6.15 at 20 ℃. It is a zwitterion and a MES. It is a conjugate acid of a 2-(N-morpholino)ethanesulfonate. It is a tautomer of a 2-(N-morpholino)ethanesulfonic acid.
The molecule <smiles>COC1=CC2=C(CC(CO2)C3=C(C=C(C=C3)O)O)C(=C1)OC</smiles> is a hydroxyisoflavan that is isoflavan substituted by hydroxy groups at positions 2' and 4' and methoxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a methoxyisoflavan and a member of hydroxyisoflavans. It derives from an isoflavan.
The molecule <smiles>[H][C@@]12Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C</smiles> is zwitterionic form of anhydrotetracycline arising from transfer of a proton from the 2-hydroxy to the tertiary amino group; major species at pH 7.3. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as zwitterion .
The molecule <smiles>O=C1C2=C(C(O)=CC=C2[C@@H]3O[C@@H]([C@@H](NC)CC3)C)[C@H](O)C45C1(O4)[C@H]6OC(=O)C[C@H]6O[C@@H]5C</smiles> is Qinimycin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@@H](C)CO)C)CNC</smiles> is (3S,9S,10S)-16-amino-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC1=C2C(=CC=C1)NC3=CC=CC(=C3N2)C(=O)O)C</smiles> is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at positions 1 and 9 by carboxy and dimethylallyl groups respectively. It has a role as a bacterial metabolite. It is an aromatic carboxylic acid, a member of phenazines and an olefinic compound. It is a conjugate acid of a 5,10-dihydro-9-dimethylallylphenazine 1-carboxylate.
The molecule <smiles>C1=CC2=C(C(=C1)Cl)NC3=C4C(=C5C(=C23)C(=O)NC5=O)C6=C(N4)C(=CC=C6)Cl</smiles> is an indolocarbazole compound having two chloro substituents and an additijonal fused pyrrole-2,5-dione ring. It is an organochlorine compound, an indolocarbazole and an organic heterohexacyclic compound.
The molecule <smiles>CC(C)=CCc1ccc2c(oc3cccc(O)c3c2=O)c1O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 5 and a prenyl group at position 6. It has the role of plant metabolite. It is also related to or classified as polyphenol, xanthones.