mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@H](O)C=C</smiles> is panaxydol. It is also related to or classified as epoxide . It is also related to or classified as acetylenic compound . It is also related to or classified as olefinic compound.
The molecule <smiles>CCCCCCC/C=C\\CCCCCCCC(=O)[O-]</smiles> is a monounsaturated fatty acid anion that is the conjugate base of (9Z)-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a (9Z)-heptadecenoic acid.
The molecule <smiles>O(C1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)C3)C5=CC(OC)=C(O)C=C5)CO)[C@@H]6OC([C@@H](O)C(O)[C@H]6O)CO</smiles> is Isorhamnetin 3-glucosyl-(1->2)-galactoside-7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCC\C=C/CC#CC#C[C@H](O)C=C</smiles> is Panaxynol. It has the role of metabolite. It is also related to or classified as long-chain fatty alcohol .
The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)N)N)NC(=O)N2</smiles> is an amino acid amide formed by amidation of the carboxy function of biocytin: a fluorogenic reagent for specific C-terminal labelling of peptides and proteins by carboxypeptidase Y catalyzed transpeptidation reactions. It derives from a biocytin.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5CCCCC5</smiles> is 1-[(3R,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CSCCCCCCC[C@@H](C(=O)O)NO</smiles> is an N-hydroxy-L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxypentahomomethionine. It is a conjugate acid of a N-hydroxy-L-pentahomomethioninate.
The molecule <smiles>CC[C@@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)\C(C)=C\C[C@H](OC(=O)[C@H](C)N(C)C1=O)[C@H](C)[C@H](O)CCCC#C</smiles> is A 24-membered cyclodepsipeptide isolated from the cyanobacterium, Lyngbya sp. It exhibits strong cytotoxicity against KB human nasopharyngeal carcinoma cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as macrocycle .
The molecule <smiles>CC1=NCCC1</smiles> is a member of the class of pyrrolines that is 1-pyrroline substituted at position 2 by a methyl group. It is an imine and a pyrroline. It is a conjugate base of a 2-methyl-1-pyrrolinium.
The molecule <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8R,9S,10S)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@]12C[C@@]3([H])[C@@]4(O)C[C@]1(C)O[C@@]([H])(O4)[C@@]23COC(=O)c1ccccc1</smiles> is Paeonin B. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>C1=CC=C(C=C1)C(CO)C(=O)O</smiles> is a 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a phenyl group, and one of the methyl hydrogens is substituted by a hydroxy group. It has a role as a human xenobiotic metabolite. It derives from a propionic acid and a hydratropic acid. It is a conjugate acid of a tropate.
The molecule <smiles>CCCCCCCC/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)-icosadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z)-icosadienoyl-CoA.
The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5</smiles> is (6R,7R,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@]1(O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O)O[C@@]12C[C@@]3([H])[C@@]4(O)C[C@]1(C)O[C@@]([H])(O4)[C@@]23COC(=O)c1ccccc1</smiles> is Paeonin A. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@@H](C)[C@H](C)O)C2=CO1)C)Cl</smiles> is an azaphilone that is the 5'-epimer of chaetoviridin A. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol.
The molecule <smiles>C[C@H](C1=NC2=C(S1)C=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)O</smiles> is a carboxamide resulting from the formal condensation of the carboxy group of L-valine with (1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethylamine and replacement of one of the hydrogens attached to the alpha-amino group by a carboxy group. It is the active form of the fungicide benthiavalicarb isopropyl (in which the carbamic acid group has been converted to the corresponding isopropyl ester). It has a role as an antifungal agrochemical. It is an organofluorine compound, a member of benzothiazoles, a carboxamide, a valine derivative, a valinamide fungicide and a benzothiazole fungicide.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O)O</smiles> is the prostaglandin F that is the 11-epimer of prostaglandin F2alpha. It has a role as a human metabolite. It derives from a prostaglandin F2alpha. It is a conjugate acid of an 11-epi-prostaglandin F2alpha(1-).
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC(=O)O[C@@]1(CC(C)=O)OC[C@@H]2COC(=O)c1ccccc1</smiles> is Paeonilide. It has the role of metabolite. It is also related to or classified as benzoate ester.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group is specified as tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
The molecule <smiles>C(CCNCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)O)NC=O</smiles> is a glyco-amino acid consisting of a D-fructosyl residue attached to the epsilon-amino group of N(alpha)-formyl-L-lysine. It is a glyco-amino acid, a fructosamine and a member of formamides.
The molecule <smiles>CC(C)C[C@H](NC(C)=O)C(=O)N[C@H](C=O)C(C)C</smiles> is Paecilopeptin. It has the role of metabolite. It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>C[C@@H]1[C@@H](CCC2=CC[C@H](C[C@]12C)C(=C)C)O</smiles> is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene carrying an additional 3alpha-hydroxy substituent. It has a role as a plant metabolite. It derives from a (+)-5-epi-aristolochene.
The molecule <smiles>NC(=N)NCCC[C@H](N[C@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> is an amino acid opine resulting from the formal reductive condensation of the amino group of L-arginine with the keto group of 2-oxopentanedioic acid. It is a conjugate acid of D-nopalinate(1-). It is also related to or classified as guanidines, tricarboxylic acid, secondary amino compound, amino acid opine, L-arginine derivative, D-glutamic acid derivative.
The molecule <smiles>[H][C@]12CC[C@](C)(O)[C@@]3([H])C[C@]3([H])[C@@](C)(CCC3OC3(C)C)CC[C@]1(C)O2</smiles> is Pacificin L(rel). It has the role of metabolite. It is also related to or classified as tertiary alcohol .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O</smiles> is a quercetin O-glucoside in which a alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl and a beta-D-glucopyranosyl residue is attached respectively via a glycosidic linkage at positions 3 and 7 of quercetin. It is isolated from the aerial parts of Putoria calabrica and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a beta-D-glucoside and a quercetin O-glucoside.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CO)N</smiles> is a tripeptide formed from L-serine, L-leucine and L-serine residues joined in sequence by peptide linkages. It derives from a L-serine and a L-leucine.
The molecule <smiles>NC(CC(O)CNC(N)=N)C(O)=O</smiles> is A hydroxyarginine in which the hydroxy group is located at position 4.  It is also related to or classified as secondary alcohol . It is also related to or classified as guanidines, hydroxyarginine, non-proteinogenic alpha-amino acid.
The molecule <smiles>[H][C@]12C[C@]1([H])[C@@](C)(CCC=C(C)C)CC\C(C)=C\[C@@H](C[C@]2(C)O)OC(C)=O</smiles> is Pacificin K(rel). It has the role of metabolite. It is also related to or classified as tertiary alcohol .
The molecule <smiles>C[C@H](C[NH3+])C(=O)[O-]</smiles> is zwitterionic form of (R)-3-aminoisobutyric acid having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is an amino acid zwitterion and a 3-aminoisobutanoic acid zwitterion. It is a tautomer of a (R)-3-aminoisobutyric acid.
The molecule <smiles>CCC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)CN3CCOCC3)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-1-oxoethyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C(O)C=C(O)C3C2=O)C5=CC(O)=C(O)C=C5)CO)[C@@H]6OC([C@@H](O)C(O)[C@H]6O)CO</smiles> is Gossypetin 3-sophoroside-8-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]12C[C@]1([H])[C@@](C)(CCC(OO)C(C)=C)CC\C(C)=C\[C@@H](C[C@]2(C)O)OC(C)=O</smiles> is Pacificin H(rel). It has the role of metabolite. It is also related to or classified as tertiary alcohol .
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)NC(=O)C)O</smiles> is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from a N-acetylsphingosine and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3OC)OC)OC)O</smiles> is a monohydroxyflavone that is flavone with a hydroxy substituent at position 5 and methoxy groups at positions 7, 2', 4' and 5'. Isolated from Calliandra californica, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a monohydroxyflavone and a tetramethoxyflavone.
The molecule <smiles>[H][C@]12CC[C@](C)(O)[C@@]3([H])C[C@]3([H])[C@](C)(CC[C@]1(C)O2)C\C=C\C(C)(C)OO</smiles> is Pacificin C(rel). It has the role of metabolite. It is also related to or classified as tertiary alcohol .
The molecule <smiles>C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCOCC5=CC=CC=C5.[Br-]</smiles> is a quaternary ammonium salt that is the bromide salt of umeclidinium. Used in combination with vilanterol for long-term maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist. It is a quaternary ammonium salt and an organic bromide salt. It contains an umeclidinium.
The molecule <smiles>CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1O</smiles> is A member of the class of chalcones that consists of trans-chalcone substituted by hydroxy groups at positions 4 and 2', a prenyl group at position 3' and a beta-D-glucopyranosyloxy group at position 4'. Isolated from the stem barks of Maclura tinctoria, it exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite. Its functional parent is trans-chalcone. It is also related to or classified as beta-D-glucoside . It is also related to or classified as chalcones . It is also related to or classified as polyphenol, monosaccharide derivative.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 20:2 in which the acyl group is specified as (11Z,14Z)-icosadienoyl and is located at position 1. It derives from an (11Z,14Z)-icosadienoic acid.
The molecule <smiles>C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.O.[Br-]</smiles> is a hydrate that is the monohydrate form of tiotropium bromide. Used for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist and a bronchodilator agent.
The molecule <smiles>COC(=O)C1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c12</smiles> is an organic heterotricyclic compound that is 1,2,3,5-tetrahydrocyclopenta[c]isochromene substituted by hydroxy groups at positions 7, 8 and 9, oxo groups at positions 3 and 5 and a methoxycarbonyl group at position 1. Isolated from  Phyllanthus urinaria and Phyllanthus niruri, it exhibits vasorelaxant activity. It has the role of metabolite. It has the role of vasodilator agent. It has the role of radical scavenger. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It has the role of platelet aggregation inhibitor. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is also related to or classified as delta-lactone .  It is also related to or classified as phenols . It is also related to or classified as organic heterotricyclic compound, cyclic ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C80 alpha-mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoate.
The molecule <smiles>COCC(=O)NC[C@@H]1[C@@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3</smiles> is N-[[(2S,3S,4S)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC(=O)c1ccc(N)cc1CC(O)C(C)(C)O</smiles> is A benzoate ester that is methyl 4-aminobenzoate substituted by a 2,3-dihydroxy-3-methylbutyl group at position 2. It is isolated from the wood-decayed fungus Xylaria sp.BCC9653 and exhibits potent cytotoxicity against African green monkey kidney fibroblast (Vero) cells. It has the role of metabolite. It is also related to or classified as diol . It is also related to or classified as tertiary alcohol .  It is also related to or classified as secondary alcohol . It is also related to or classified as aromatic amine, benzoate ester, primary amino compound.
The molecule <smiles>N(=O)[O-].[Na+]</smiles> is an inorganic sodium salt having nitrite as the counterion. Used as a food preservative and antidote to cyanide poisoning. It has a role as an antimicrobial food preservative, an antihypertensive agent, a food antioxidant, a poison and an antidote to cyanide poisoning. It is a nitrite salt and an inorganic sodium salt.
The molecule <smiles>COCC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4</smiles> is (6R,7S,8S)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C=C4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C)CC[C@]6([C@@]5(C[C@@H]([C@@H]6C7=CC(=O)OC7)OC(=O)C)O)C)O)OC</smiles> is a steroid lactone isolated from Elaeodendron tangenala and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butenolide, a cyclic ether, an organic heterohexacyclic compound and a steroid lactone.
The molecule <smiles>COC(=O)c1cc(O)c(O)c(CC=C(C)C)c1</smiles> is A benzoate ester that is methyl benzoate substituted by hydroxy groups at positions 3 and 4 and a prenyl group at position 5. Isolated from Piper glabratum and Piper acutifolium, it exhibits antileishmanial activity. It has the role of metabolite. It has the role of antileishmanial agent. It is also related to or classified as methyl ester . It is also related to or classified as catechols . It is also related to or classified as benzoate ester.
The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](CCCCCCCC(=O)O)O</smiles> is a 9-HODE in which the 9-hydroxy group has R-stereochemistry. It is a conjugate acid of a 9(R)-HODE(1-). It is an enantiomer of a 9(S)-HODE.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCO</smiles> is an acyl-CoA(4-) that is the tetraanion of 5-hydroxypentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>COC(=O)[C@@]1(O)C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](C1)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of 3,5-di-O-caffeoyl quinic acid with methanol. Isolated from Suaeda glauca and Dichrocephala bicolor, it exhibits hepatoprotective activity. It has the role of metabolite. It has the role of hepatoprotective agent. Its functional parent is 3,5-di-O-caffeoyl quinic acid. It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol . It is also related to or classified as catechols . It is also related to or classified as secondary alcohol . It is also related to or classified as cinnamate ester.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a lysophosphatidylinositol 16:0(1-). It is a conjugate base of a 1-hexadecanoyl-sn-glycero-3-phospho-D-myo-inositol.
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@H]([C@@H](O)C(O)C4O)CO)C3)C=5C=C(O[C@@H]6OC([C@@H](O)C(O)C6O)CO)C(O)=C(OC)C5)CO</smiles> is Laricitrin 3,7,5'-triglucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O</smiles> is a pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring; mycotoxin produced by several species of fungi. It has a role as a mycotoxin, an immunosuppressive agent, an EC 2.5.1.58 (protein farnesyltransferase) inhibitor, a proteasome inhibitor and an antifungal agent. It is an organic disulfide, a pyrazinoindole, an organic heterotetracyclic compound and a dipeptide.
The molecule <smiles>[H][C@@]12CCCN1C(=O)C1=C[C@]3([C@H](C=C(C)C)N1C2=O)C(=O)Nc1cc(OC)ccc31</smiles> is an indole alkaloid isolated from a marine-derived fungal strain Aspergillus sydowii PFW1-13 and has been shown to exhibit cytotoxic activity. It has the role of antineoplastic agent. It has the role of Aspergillus metabolite. It is also related to or classified as indolones, aromatic ether, azaspiro compound, indole alkaloid.
The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N</smiles> is an oligopeptide composed of L-alanine, L-arginine, glycine, L-tyrosine, L-serine, L-serine, L-phenylalanine, L-isoleucine, L-tyrosine, L-trytophan, L-phenylalanine and L-phenylalanine joined in sequence by peptide linkages.
The molecule <smiles>N[C@@H](CCCN\C(N)=N\O)C(O)=O</smiles> is N(5)-[(E)-amino(hydroxyimino)methyl]-L-ornithine. It is also related to or classified as N(5)-[amino(hydroxyimino)methyl]-L-ornithine . It is also related to or classified as N(5)-[(E)-amino(hydroxyimino)methyl]ornithine .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CO\C(=C/C(=O)c1c(OC)cc2OC(C)(C)C=Cc2c1OC)c1ccccc1</smiles> is A member of the class of chalcones that is chalcone substituted by methoxy groups at positions 2', 6' and 7 and a dimethylpyrano ring substituted across positions 3' and 4'. Isolated from Pongamia pinnata, it has been found to induce quinone reductase. It has the role of metabolite. It is also related to or classified as chalcones . It is also related to or classified as enol ether .
The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3C2=CC(=O)CC3(C)C)O</smiles> is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of phenols and a tricyclic diterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxytetracosanoic acid (also known as 2-hydroxylignoceric or cerebronic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a 2-hydroxy fatty acid anion 24:0. It derives from a tetracosanoate. It is a conjugate base of a cerebronic acid.
The molecule <smiles>COc1ccc(cc1\C=C\C=O)-c1cc(CC=C)ccc1O</smiles> is A lignan that consists of cinnamaldehyde substituted by a methoxy group at position 2 and a 4-allylphenolic group at position 5. Isolated from Magnolia obovata, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is (E)-cinnamaldehyde. It is also related to or classified as hydroxybiphenyls . It is also related to or classified as lignan .  It is also related to or classified as enal . It is also related to or classified as monomethoxybenzene.