mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1C[C@@](/C=C/C(=O)/C(=C\\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)(C)O</smiles> is a sesquiterpene lactone of the heliangolide group isolated from Eupatorium kiirunense and exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is an enoate ester, an enone and a sesquiterpene lactone. It derives from a tiglic acid.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c2C[C@H](O)C(C)(C)Oc2c2c1oc1ccc(O)cc1c2=O</smiles> is A member of the class of pyranoxanthones that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 3, 5 and 10, geminal methyl groups at position 2 and a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 6. It has been isolated from the stems of Cratoxylum cochinchinense. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as pyranoxanthones.
The molecule <smiles>CCOC1=CC=CC=C1OCCN[C@@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N.Cl</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of ent-tamulosin and hydrogen chloride. It contains an ent-tamsulosin(1+). It is an enantiomer of a tamsulosin hydrochloride.
The molecule <smiles>O(C1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)COC(=O)/C=C/C6=CC(OC)=C(O)C(OC)=C6</smiles> is Quercetin 3-(6'''-sinapylglucosyl)(1->2)-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CN(CC(O)=O)C(=N)NP(O)(O)=O</smiles> is A phosphoamino acid consisting of creatine having a phospho group attached at the primary nitrogen of the guanidino group. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is creatine. It is a conjugate acid of N-phosphocreatinate(2-). It is also related to or classified as phosphoamino acid, phosphagen.
The molecule <smiles>CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> is N-[(2S,3S,6R)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) that is the tetraanion of 2-methylbutanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 2-methylbutanoyl-CoA.
The molecule <smiles>[O-]S(=O)(=O)c1cc(ccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)S(Cl)(=O)=O</smiles> is texas red. It has the role of fluorochrome. It is also related to or classified as organic heteroheptacyclic compound.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O</smiles> is an aryl sulfate that is indoxyl in which the hydroxyl hydrogen is substituted by a sulfo group. It has a role as a human metabolite. It is a member of indoles and an aryl sulfate. It derives from an indoxyl. It is a conjugate acid of an indoxyl sulfate(1-).
The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)N</smiles> is a five amino acid oligopeptide fragment of the human and bovine milk protein, beta-casein. It acts as an inducer of macrophage chemotaxis. It has a role as a human metabolite and a mammalian metabolite. It is a conjugate acid of a beta-casochemotide-1(1-).
The molecule <smiles>CCCCC\C=C/CCC\C=C\CC\C=C/CCCC(O)=O</smiles> is an icosatrienoic acid having a (5Z,9E,14Z) double bond configuration. It is also related to or classified as fatty acid 20:3 .
The molecule <smiles>[H]C(=O)Nc1ccccc1C(=O)CC(N)C(O)=O</smiles> is N-formylkynurenine. Its functional parent is kynurenine. It is also related to or classified as non-proteinogenic amino acid derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>O=C(NCCCN=[N+]=[N-])CCCC(O)=O</smiles> is an oxo monocarboxylic acid in which pentanoic acid is substituted at C-5 with an oxo group and a 3-azidopropylamino group. It is also related to or classified as secondary carboxamide . It is also related to or classified as azide . It is also related to or classified as oxo monocarboxylic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O)CO)O)O</smiles> is a branched amino tetrasaccharide comprised of a trisaccharide chain of N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4), to the galactose residue of which is also linked (1->4) an N-acetyl-beta-L-galactosamine residue. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([C@@H]1O)([C@H]1C[C@]4([H])C(C)(C)CC[C@H](O)[C@@]34[C@@H](OC)O1)C(=O)C2=C</smiles> is kamebacetal A. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>CC(C)=CC[C@]12OC(C)(C)[C@H]3C[C@H](C=C4C(=O)c5c(O)cc(O)cc5O[C@]134)C2=O</smiles> is A polycyclic cage xanthone isolated from the stems of Cratoxylum cochinchinense and has been shown to exhibit cytotoxic activity against human colon cancer cell line. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of plant metabolite.  It is also related to or classified as phenols . It is also related to or classified as polycyclic cage, cyclic ether, organic heteropentacyclic compound, cyclic ketone.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC=C(C3=O)C4=CC=C(O)C=C4)=C2)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Tectorigenin 7-O-gentiobioside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino hexasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 6 by an alpha-D-Man residue and at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide, amino sugar, amino hexasaccharide.
The molecule <smiles>C[C@H](C/C=C/C(C)(C)OC)C1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a 3beta-hydroxy steroid that is (3beta,5alpha)-4,4,14-trimethylandrost-8-en-3-ol which is substituted by a (3E,6S)-2-methoxy-2-methylhept-3-en-6-yl group at position 17. It has a role as an antifungal agent and a fungal metabolite. It is a tetracyclic triterpenoid, a 3beta-hydroxy steroid and an ether. It derives from a hydride of a lanostane.
The molecule <smiles>C1OCOCO1</smiles> is a saturated organic heteromonocyclic parent that is cyclohexane in which the carbon atoms at positions 1, 3 and 5 are replaced by oxygen atoms. It is a trioxane and a saturated organic heteromonocyclic parent.
The molecule <smiles>CN(C)CCCNC(=O)C[C@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> is N-[(2R,3S,6S)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a beta-D-glucoside that is beta-D-glucopyranose in which the hydroxy group at position 1R is substituted by a benzyloxy group. It has a role as a plant metabolite. It is a beta-D-glucoside and a member of benzenes.
The molecule <smiles>ClC(Cl)C(Cl)Cl</smiles> is A member of the class of  chloroethanes that is ethane substituted by chloro groups at positions 1, 1, 2 and 2. It is also related to or classified as chloroethanes.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N</smiles> is a ketone that is alanine in which one of the methyl hydrogens is substituted by a 2-aminobenzoyl group. It has a role as a human metabolite. It is a substituted aniline, an aromatic ketone and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a kynureninate.
The molecule <smiles>[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22[C@@H](CC[C@](C)(COC(C)=O)[C@@]2([H])[C@@H]1OC(C)=O)OC(C)=O</smiles> is maoecrystal R. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>COc1ccc(cc1)-c1cc(OC)c2c(oc3cc(O)c(O)cc23)c1OC</smiles> is A member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by methoxy groups at positions 6 and 9, hydroxy groups at positions 2 and 3 and a 4-methoxyphenyl group at position 7. It has been isolated from Aspergillus taichungensis. It has the role of Aspergillus metabolite. It is also related to or classified as catechols . It is also related to or classified as aromatic ether, dibenzofurans.
The molecule <smiles>C1=CC2=C(C=C1Br)NC=C2CC(=O)N[C@@H](CC3=CN=CN3)C(=O)O</smiles> is a N-acylamino acid that is L-histidine acylated at the nitrogen atom of the amino group by a (6-bromo-1H-indol-3-yl)acetyl residue. Isolated from the venom of the sea anemone Bunodosoma cangicum, it exhibits analgesic activity. It has a role as an analgesic and a marine metabolite. It is a member of indoles, an organobromine compound, a monocarboxylic acid amide and a L-histidine derivative.
The molecule <smiles>CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12</smiles> is rizatriptan. It has the role of anti-inflammatory drug. It has the role of serotonergic agonist. It has the role of vasoconstrictor agent. Its functional parent is N,N-dimethyltryptamine. It is also related to or classified as tryptamines.
The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NC2CC2)NC3=CC(=O)N(C4=C3C=NN4C5=C(C=C(C=C5)F)F)C</smiles> is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydropyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzoic acid with the amino group of cyclopropylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, an organofluorine compound, a pyrazolopyridine, an aromatic amine, a secondary amino compound and a member of cyclopropanes.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@]1(C=2C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=CC2OC)[H])CO)[C@@H]5O[C@@H]([C@@H](O)C(O)C5O)COC(=O)/C=C/C6=CC(OC)=C(O)C(OC)=C6</smiles> is Spinosin 6'''-(E)-sinapoyl ester. It is also related to or classified as C-glycosyl compound, flavonoids.
The molecule <smiles>[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCO</smiles> is 5alpha-cholane-3alpha,7alpha,12alpha,24-tetrol. It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 12alpha-hydroxy steroid, 24-hydroxy steroid.
The molecule <smiles>C[n+]1cccc(c1)C([O-])=O</smiles> is an iminium betaine that is the conjugate base of N-methylnicotinic acid, arising from deprotonation of the carboxy group. It has the role of plant metabolite. It has the role of food component. It has the role of human urinary metabolite. Its functional parent is nicotinate. It is also related to or classified as alkaloid . It is also related to or classified as iminium betaine.
The molecule <smiles>CC1C2=N[C@@](CC3=C([C@](C(=N3)/C(=C\\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)[O-])CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-])/C)(C)CC(=O)[O-])CCC(=O)[O-])(C(=C2CCC(=O)[O-])C)C.[Co]</smiles> is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-8. It is a conjugate base of a cobalt-precorrin-8.
The molecule <smiles>CN(C)CCCNC(=O)C[C@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> is N-[(2R,3R,6S)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C([C@H]([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O)OP(=O)(O)O</smiles> is a sedoheptulose derivative and a ketoheptose phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a sedoheptulose. It is a conjugate acid of a sedoheptulose 1,7-bisphosphate(4-).
The molecule <smiles>COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC</smiles> is a member of the class of pterocarpans that is 3-hydroxy-9,10-dimethoxypterocarpan in which the phenol hydrogen is replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a monosaccharide derivative, a beta-D-glucoside, a member of pterocarpans and an aromatic ether.
The molecule <smiles>P(OCC[N+](C)(C)C)(OC[C@H](OCC)COCCCCCCCCCCCCCCCC)([O-])=O</smiles> is 2-O-ethyl PAF C-16. It is also related to or classified as glycerophosphocholine, ether lipid.
The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is an organosulfonate oxoanion that is the conjugate base of tauroursodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a tauroursodeoxycholic acid.
The molecule <smiles>COc1cc(-c2ccc(O)c(O)c2)c(OC)c(O)c1-c1ccc(O)c(O)c1</smiles> is A  para-terphenyl that is the 3,3''-dihydroxy derivative of  terphenyllin. It has been isolated from Aspergillus taichungensis. It has the role of Aspergillus metabolite. Its functional parent is terphenyllin. It is also related to or classified as catechols . It is also related to or classified as dimethoxybenzene, para-terphenyl.
The molecule <smiles>O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC(OC)=C(O)C=C2)C1OC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)COC4OC(C(O)C(O)C4O)CO</smiles> is 2-Feruloyl-1-sinapoylgentiobiose. Its functional parent is hydroxycinnamic acid. It is also related to or classified as glycoside .
The molecule <smiles>[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22[C@H](CC[C@@](C)(COC(C)=O)[C@@]2([H])[C@@H]1O)OC(C)=O</smiles> is effusanin D. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)SCCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O</smiles> is a benzoisoquinoline that is 1H-benzo[de]isoquinoline-1,3(2H)-dione in which the hydrogen attached to the nitrogen has been replaced by a 3-[(2-carboxyphenyl)thio]propyl group. It is a selective LPA2 receptor non-lipid agonist. It has a role as a G-protein-coupled receptor agonist and an apoptosis inhibitor. It is a benzoisoquinoline, an aryl sulfide and a member of benzoic acids.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N</smiles> is a purine ribonucleoside 2'-monophosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of an adenosine 2'-phosphate(2-).
The molecule <smiles>OC1=CC=2C3=C(C=CC2C4=CC=C(O)C=C4)C=CC=C3C1=O</smiles> is Irenolone. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)CO)O)O)O)O</smiles> is a maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It has a role as an antibacterial agent and an Escherichia coli metabolite.
The molecule <smiles>C1=CC(=CC=C1C(CC(=O)O)N)O</smiles> is a beta-amino acid comprising propionic acid having amino and 4-hydroxyphenyl groups attached at the 3-position. It has a role as a bacterial metabolite. It derives from a propionic acid. It is a conjugate acid of a 3-amino-3-(4-hydroxyphenyl)propanoate. It is a tautomer of a 3-amino-3-(4-hydroxyphenyl)propanoic acid zwitterion.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])CCCN2</smiles> is an indole alkaloid whose structural skeleton is found in many naturally occurring and synthetic ergolines which are known to bind to neurotransmitter receptors, such as dopamine, noradrenaline and serotonin receptors and function as unselective agonists or antagonists at these receptors. It is also related to or classified as diamine . It is also related to or classified as organic heterotetracyclic compound, indole alkaloid fundamental parent, indole alkaloid, ergoline alkaloid.
The molecule <smiles>COc1cc(-c2ccccc2)c(OC)c(O)c1-c1ccc(O)cc1</smiles> is A para-terphenyl that is the 4''-deoxy derivative of  terphenyllin. It has been isolated from Aspergillus taichungensis. It has the role of Aspergillus metabolite. Its functional parent is terphenyllin. It is also related to or classified as phenols . It is also related to or classified as dimethoxybenzene, para-terphenyl.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)COC(=O)CC(O)=O</smiles> is Luteolin 3'-methyl ether 7-malonylglucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-42548. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22CCC[C@@](C)(COC(C)=O)[C@@]2([H])[C@@H]1O</smiles> is longikaurin C. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCC/C=C/C(=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 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z)-icosatrienoyl-CoA.
The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=CC=C3)O)C</smiles> is a trihydroxyflavone that is galangin substituted by a prenyl group at position 6. It is a 7-hydroxyflavonol and a trihydroxyflavone. It derives from a galangin.
The molecule <smiles>CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3</smiles> is a semisynthetic cephamycin antibiotic which, in addition to the methoxy group at the 7alpha position, has 2-thienylacetamido and carbamoyloxymethyl side-groups. It is resistant to beta-lactamase. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative, a beta-lactam antibiotic allergen and a cephamycin. It is a conjugate acid of a cefoxitin(1-).
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3</smiles> is N-[(4S,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O)O)CCO</smiles> is a member of the class of lipoxins that is lipoxin B4 carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is an omega-hydroxy fatty acid, a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a lipoxin B4. It is a conjugate acid of a 20-hydroxylipoxin B4(1-).
The molecule <smiles>COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)c(O)c1</smiles> is A para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', hydroxy groups at positions 2', 3 and 4'' and a prenyloxy group at position 4. It has been isolated from Aspergillus taichungensis. It has the role of Aspergillus metabolite. It is also related to or classified as phenols . It is also related to or classified as dimethoxybenzene, para-terphenyl.
The molecule <smiles>[H][C@@]1(CCNC1=O)NC(=O)CC(=O)CCCCCCCCC</smiles> is A member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which a hydrogen at the 3 pro-S position is replaced by a 3-oxododecanamido group. It has the role of epitope. Its functional parent is 3-oxolauric acid. It is also related to or classified as pyrrolidin-2-ones .
The molecule <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(OC)C=C4)C)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Anhydroicaritin 3-rhamnosyl-(1->2)-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]2([H])[C@@H]1O</smiles> is maoecrystal J. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A pyridine nucleoside consisting of nicotinamide with a beta-D-ribofuranosyl moiety at the 1-position. It has the role of geroprotector. 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 N-glycosylnicotinamide, pyridine nucleoside.
The molecule <smiles>C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl</smiles> is a hexachlorobiphenyl that is biphenyl in which both of the phenyl rings are substituted at positons 2, 4, and 6 by chlorines. It is a hexachlorobiphenyl and a trichlorobenzene.
The molecule <smiles>C[N@@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C</smiles> is a diester that is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium, a quaternary ammonium ion consisting of pentane-1,5-diol with both hydroxy functions bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups. The active species in the skeletal muscle relaxant cisatracurium besylate. It has a role as a muscle relaxant and a nicotinic antagonist. It is a diester and a quaternary ammonium ion.
The molecule <smiles>C1OC2=C(O1)C=C(C=C2)/C=C/C=C/C(=O)O</smiles> is a monocarboxylic acid that is (E)-penta-2,4-dienoic acid substituted by a 1,3-benzodioxol-5-yl group at position 5. It has been isolated from black pepper (Piper nigrum). It has a role as a plant metabolite. It is a member of benzodioxoles and an alpha,beta-unsaturated monocarboxylic acid. It derives from an (E)-penta-2,4-dienoic acid.