mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1C(C2(OC(=O)C)C(C(OC2)C3=CC(OC)=C(OC)C=C3)C1)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4</smiles> is 8-Acetoxy-4'-methoxypinoresinol 4-glucoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>CC(=O)COP(O)(O)=O</smiles> is hydroxyacetone phosphate. Its functional parent is hydroxyacetone. It is a conjugate acid of hydroxyacetone phosphate(2-). It is also related to or classified as oxoalkyl phosphate.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4-(dimethylamino)-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)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>CCC\C=C\COC(=O)CC(C)C</smiles> is A 2-hexenyl isovalerate in which the double bond adopts a trans-configuration. It has the role of volatile oil component. It has the role of flavouring agent. It has the role of human metabolite. It is also related to or classified as 2-hexenyl isovalerate .
The molecule <smiles>OC(=O)C[C@H](CCCNC(=O)C)N</smiles> is A 6-acetamido-3-aminohexanoic acid in which the chiral centre at position 3 has S-configuration. It has the role of bacterial metabolite. It is also related to or classified as 6-acetamido-3-aminohexanoic acid .
The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> is zymosterol. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as 3beta-sterol . It is also related to or classified as cholestanoid.
The molecule <smiles>[O-]C(=O)C1CCCCN1</smiles> is A piperidinecarboxylate that is the  conjugate base of pipecolic acid. It has the role of human metabolite. It is also related to or classified as piperidinecarboxylate.
The molecule <smiles>C1C(NC=C1O)=O</smiles> is A gamma-lactam that is 1,3-dihydro-2H-pyrrol-2-one in which the hydrogen at position 4 has been replaced by a hydroxy group. Despite its simple structure, it was not synthesised until 1972; earlier attempts were later shown to have resulted only in the formation of the isomer 5-imino-4,5-dihydrofuran-3-ol.  It is also related to or classified as enol . It is also related to or classified as pyrroles, gamma-lactam.
The molecule <smiles>C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])CN3C=CN=N3.[Na+]</smiles> is an organic sodium salt having tazobactam(1-) as the counterion; used in combination with ceftolozane sulfate for treatment of complicated intra-abdominal infections and complicated urinary tract infections. It has a role as an antimicrobial agent, an antiinfective agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It contains a tazobactam(1-).
The molecule <smiles>Oc1cc(O)c2C(=O)C(Oc2c1)=Cc1cc(O)c(O)c(O)c1</smiles> is the 3,4,5-trihydrobenzylidene derivative of 4,6-dihydroxy-1-benzofuran-3(2H)-one. Its glucoside is a significant contributor to the yellow colour of Antirrhinum majus (snapdragon) flowers. It has the role of metabolite. It is also related to or classified as phenols . It is also related to or classified as 1-benzofurans.
The molecule <smiles>COC1=CC(=CC(=C1[O-])OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O</smiles> is the conjugate base of 3',5'-di-O-methyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is a conjugate base of a 3',5'-di-O-methyltricetin.
The molecule <smiles>OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-galactose 1-phosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as monosaccharide 1-phosphate(2-) . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2I)=N1</smiles> is an N-sulfonylurea that is N-carbamoyl-2-iodobenzenesulfonamide bearing a 4-methoxy-6-methyl-1,3,5-triazin-2-yl substituent at position N3. It has the role of herbicide. It is a conjugate acid of iofensulfuron(1-). It is also related to or classified as organoiodine compound .  It is also related to or classified as N-sulfonylurea . It is also related to or classified as methoxy-1,3,5-triazine.
The molecule <smiles>C1COCCN1C(C2=CC=CO2)C3=C(N4C(=NC=N4)S3)O</smiles> is 5-[2-furanyl(4-morpholinyl)methyl]-6-thiazolo[3,2-b][1,2,4]triazolol. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC(=O)N[C@@H](CS)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of  N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of antioxidant. It has the role of antiinfective agent. It has the role of antiviral drug. It has the role of vulnerary. It has the role of antidote to paracetamol poisoning. It has the role of mucolytic. It has the role of human metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A monosaccharide derivative that is  hydroquinone attached to a beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. Its functional parent is hydroquinone. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>COC1=NC(C)=NC(NC(=O)[N-]S(=O)(=O)C2=CC=CC=C2I)=N1</smiles> is an organic anion that is the conjugate base of iofensulfuron resulting from the deprotonation of the N-sulfonylurea moiety: Major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>COc1c2occc2cc2ccc(=O)oc12</smiles> is A member of the class of psoralens that is 7H-furo[3,2-g]chromen-7-one in which the 9 position is substituted by a methoxy group. It is a constituent of the fruits of Ammi majus. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered topically or orally in conjunction with UV-A for phototherapy treatment of vitiligo and severe psoriasis. It has the role of antineoplastic agent. It has the role of photosensitizing agent. It has the role of dermatologic drug. It has the role of cross-linking reagent. It has the role of plant metabolite. Its functional parent is psoralen. It is also related to or classified as psoralens, aromatic ether.
The molecule <smiles>C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)c2ccc([C@H]3C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O3)c(O)c2C1=O</smiles> is urdamycin A. It has the role of antineoplastic agent. It is also related to or classified as angucycline antibiotic.
The molecule <smiles>O=C1O[C@@](OC)(CCC(=O)OCCCC)C(=C1O)C2=CC=CC=C2</smiles> is 4-methoxylactone acid n-butyl ester. It is also related to or classified as fatty acid ester .
The molecule <smiles>OC(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O</smiles> is A (9Z)-12-hydroxyoctadec-9-enoic acid in which the 12-hydroxy group has R-configuration.. It is a conjugate acid of ricinoleate. It is also related to or classified as (9Z)-12-hydroxyoctadec-9-enoic acid .
The molecule <smiles>C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O</smiles> is the monoiodotyrosine that is L-tyrosine carrying an iodo-substituent at position C-3 of the benzyl group. It has a role as a human metabolite, an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor and a mouse metabolite. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a monoiodotyrosine. It is a tautomer of a 3-iodo-L-tyrosine zwitterion.
The molecule <smiles>CCCCCCC1=CC=CO1</smiles> is A member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a hexyl group. It has the role of volatile oil component. It has the role of flavouring agent. It has the role of mammalian metabolite. It has the role of human metabolite. It is also related to or classified as furans.
The molecule <smiles>C1=CC=C2C(=C1)N=CC3=NOC(=O)N23</smiles> is a member of the class of oxadiazoloquinoxalines that is 1H-[1,2,4]oxadiazolo[4,3-a]quinoxaline substituted at position 1 by an oxo group. It has a role as an EC 4.6.1.2 (guanylate cyclase) inhibitor.
The molecule <smiles>[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3[N+]1=CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1</smiles> is A doubly-charged organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of the cationic species 5,10-(methanylylidene)tetrahydromethanopterin; 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 organophosphate oxoanion.
The molecule <smiles>Oc1ccc(O)cc1</smiles> is A benzenediol comprising benzene core carrying two hydroxy substituents para to each other. It has the role of antioxidant. It has the role of cofactor. It has the role of carcinogenic agent. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It has the role of Escherichia coli metabolite. It has the role of skin lightening agent. It is also related to or classified as benzenediol . It is also related to or classified as hydroquinones .
The molecule <smiles>C=1(C(=CN=C(N1)N)CC=2C=3C=CC(OC3C(=C(C2)OC)OC)C4CC4)N</smiles> is an aminopyrimidine that is 5-methylpyrimidine-2,4-diamine in which one of the hydrogens of the methyl group has been replaced by a 2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl group. It is also related to or classified as chromenes, aminopyrimidine, cyclopropanes.
The molecule <smiles>CCCCCCC[C@@H](O)C([O-])=O</smiles> is the anion of (R)-2-hydroxynonanoic acid. Its functional parent is nonanoate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C</smiles> is A cyclic nonribosomal peptide of eleven amino acids; an immunosuppressant drug widely used in post-allogeneic organ transplant to reduce the activity of the patient's immune system, and therefore the risk of organ rejection. Also causes reversible inhibition of immunocompetent lymphocytes in the G0- and G1-phase of the cell cycle. It has the role of anticoronaviral agent. It has the role of geroprotector. It has the role of metabolite. It has the role of immunosuppressive agent. It has the role of antifungal agent. It has the role of antirheumatic drug. It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It has the role of anti-asthmatic drug. It has the role of dermatologic drug. It has the role of carcinogenic agent. It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 12-hydroxydodecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 12-hydroxylauric acid. It is a conjugate acid of an oscr#20(1-).
The molecule <smiles>C[C@H]([C@@H](C1=CC=CC=C1)O)N</smiles> is an amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an hydroxy group. A decongestant and appetite suppressant, it is commonly used in prescription and over-the-counter cough and cold preparations. It has a role as a sympathomimetic agent and a nasal decongestant.
The molecule <smiles>[H][C@]12N=C(\C(C)=C3/N=C(/C=C4\N=C(\C(C)=C5/N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O</smiles> is hydrogenobyrinic acid. It is a conjugate acid of hydrogenobyrinate(6-). It is a conjugate acid of hydrogenobyrinate(4-). It is also related to or classified as precorrin.
The molecule <smiles>C=1(C(=C(C2=C(C1[C@@H]3[C@@H]([C@@H]([C@H](CO3)O)O)O)OC(=CC2=O)C4=CC=C(C=C4)O)O)[C@H]5[C@@H]([C@@H]([C@H](CO5)O)O)O)O</smiles> is A flavone C-glycoside that consists of apigenin carrying alpha-L-arabinosyl and beta-L-arabinosyl groups at positions 6 and 8 respectively. It has the role of plant metabolite. Its functional parent is apigenin. It is also related to or classified as polyphenol, trihydroxyflavone, flavone C-glycoside.
The molecule <smiles>P(OCC(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(O)(O)=O</smiles> is 9,12,15-Octadecatrienoic acid 1-[(phosphonoxy)methyl]-1,2-ethanediyl ester. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate .
The molecule <smiles>P(=O)([O-])(OCC[N+](C)(C)C)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)OO2)=O</smiles> is A prostanoid-LPC that is the ammonium betaine of a 2-(prostaglandin H2)-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH group; major species at pH 7.3. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. Its functional parent is prostaglandin H2. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphocholine zwitterion . It is also related to or classified as prostanoid . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3NC(=O)[C@](O)(CC4=CC(O)=CC=C4)N(C3=O)C)=CC=C1</smiles> is De-12-N-methyl-thaxtomin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>S([C@@]1(N(C(=O)[C@@]2(SC)C[C@@]3([C@H](N2C1=O)[C@@H](OC(=O)C)C(=O)C=C3)O)C)CO)C</smiles> is Dichocerazine B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A D-galactose phosphate that consists of  D-galactopyranose having a single phospho substituent located at the 1-position. It is an intermediate obtained during the the galactose metabolism. It has the role of human metabolite. It has the role of fundamental metabolite. Its functional parent is D-galactose. Its functional parent is aldehydo-D-galactose. It is also related to or classified as galactose phosphate.
The molecule <smiles>COc1cc(\C=C\CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A monosaccharide derivative that is  coniferol attached to a  beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has the role of plant metabolite. Its functional parent is coniferol. It is also related to or classified as cinnamyl alcohol beta-D-glucoside, aromatic ether, monosaccharide derivative.
The molecule <smiles>CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC</smiles> is a capsaicinoid. It has a role as a non-narcotic analgesic, a voltage-gated sodium channel blocker and a TRPV1 agonist.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is a triglyceride in which the acyl groups at positions 1 and 2 are specified as palmitoyl while that at position 3 is specified as palmitoleoyl. It derives from a hexadecanoic acid and a palmitoleic acid.
The molecule <smiles>OC(=O)CN1C(CN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O)CCCCNC(=O)CCN2C(=O)C=CC2=O</smiles> is 2-[4,7,10-Tris(carboxymethyl)-6-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>OC1=C(C(O)=CC(=C1)C)C</smiles> is Beta-Orcinol. It is also related to or classified as xylene . It is also related to or classified as phenols .
The molecule <smiles>CC[C@H](C)[C@@H](O)C(O)=O</smiles> is A valeric acid derivative having an (R)-hydroxy substituent at the 2-position and an (S)-methyl substituent at the 3-position; one of 4 steroisomers of 2-hydroxy-3-methylpentanoic acid, generated by isoleucine metabolism. Found at significantly higher levels than normal in patients with maple syrup urine disease (MSUD). Its functional parent is valeric acid. It is a conjugate acid of (2R,3S)-2-hydroxy-3-methylpentanoate. It is also related to or classified as 2-hydroxy-3-methylpentanoic acid . It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid .
The molecule <smiles>P(=O)([O-])(OCC[N+](C)(C)C)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)=O</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. Its functional parent is prostaglandin G2.  It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphocholine zwitterion . It is also related to or classified as prostanoid . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as hydroperoxy fatty ester.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC</smiles> is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are docosanoyl and eicosanoyl respectively. It derives from a docosanoic acid and an icosanoic acid.
The molecule <smiles>Oc1cccc(Cl)c1</smiles> is A monochlorophenol carrying the chloro substituent at position 3. It is also related to or classified as monochlorophenol .
The molecule <smiles>COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1O</smiles> is columbamine. It is also related to or classified as berberine alkaloid, organic heterotetracyclic compound.
The molecule <smiles>CCCCC[C@@H]1[C@@H](O1)C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoic acid in which the hydroperoxy group is located at position 8S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of an (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate.
The molecule <smiles>CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)/C)/C</smiles> is a retinoid glucosiduronic acid anion that is the conjugate base of 1-O-(4-oxoretinoyl)-beta-D-glucuronic acid arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-O-(4-oxoretinoyl)-beta-D-glucuronic acid.
The molecule <smiles>O1C(C(O)CC=2C1=[N+](C3=C(C2OC)C=C(O)C=C3)C)(C)C</smiles> is Rutalinium. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>C1(=C(C(C2=C(C=C(C=C2O1)OC)O)=O)OC)C3=CC(=C(OC)C=C3)OC</smiles> is A monohydroxyflavone that is 5-hydroxyflavone which is substituted by methoxy groups at positions 3,3',4' and 7. It has the role of plant metabolite. It is a conjugate acid of 5-hydroxy-3,3',4',7-tetramethoxyflavone(1-). It is also related to or classified as 3'-methoxyflavones . It is also related to or classified as monohydroxyflavone, tetramethoxyflavone.
The molecule <smiles>P(=O)([O-])(OCC[NH3+])OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)OO2)=O</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>CC1=CC(=C(C=C1)C=CC(=O)NCC2=CC=CS2)C</smiles> is 3-(2,4-dimethylphenyl)-N-(thiophen-2-ylmethyl)-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>OC[C@@H](O)[C@@H]1O[C@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A galactobiose consisting of an alpha-D-galactofuranose residue and a beta-D-galactopyrannose residue joined in sequence by a (1->2) glycosidic bond. It is also related to or classified as galactobiose.
The molecule <smiles>OC(=O)C1=CC=NC=C1C(O)=O</smiles> is cinchomeronic acid. It is a conjugate acid of cinchomeronate(1-). It is also related to or classified as pyridinedicarboxylic acid.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12</smiles> is an N-glycosyl in which (8R)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol is attached to ribofuranose via a beta-N(3)-glycosidic bond. compound The parent of the class of coformycins. It has the role of EC 3.5.4.4 (adenosine deaminase) inhibitor. It is also related to or classified as coformycins.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/2-OH-24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)(1-).
The molecule <smiles>O=C(C1=C(O)C(=C(O)C=C1OC)CCO)/C=C/C</smiles> is (E)-1-[2,4-dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl]but-2-en-1-one. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>O(C(=O)CCCCCC(C)C)CC1=CC(OC)=C(O)C=C1</smiles> is Nordihydrocapsiate. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O)O</smiles> is a chlorocatechol that is catechol in which all of the hydrogens attached to the benzene ring are replaced by chlorines. It is a chlorocatechol and a tetrachlorobenzene. It derives from a 1,2,3,4-tetrachlorobenzene.
The molecule <smiles>C1(=C(C(C2=C(C=C(C=C2O1)OC)[O-])=O)OC)C3=CC(=C(OC)C=C3)OC</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group of 5-hydroxy-3,3',4',7-tetramethoxyflavone. The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C=1(C(=C(C(=C2C1OC(=CC2=O)C3=CC=C(C(=C3)OC)O)O)[C@@H]4OC[C@@H]([C@@H]([C@H]4O)O)O)O)[C@H]5OC[C@@H]([C@@H]([C@H]5O)O)O</smiles> is A flavone C-glycoside that consists of chrysoeriol carrying alpha-L-arabinosyl and beta-L-arabinosyl groups at positions 6 and 8 respectively. It has the role of plant metabolite. Its functional parent is 4',5,7-trihydroxy-3'-methoxyflavone. It is also related to or classified as monomethoxyflavone . It is also related to or classified as polyphenol, trihydroxyflavone, flavone C-glycoside.
The molecule <smiles>C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)C4=CC=CO4</smiles> is 2-(2-furanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.