mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=CCC/C(=C/CC[C@](C)([C@@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)C)O)/C)C</smiles> is a tricyclic triterpenoid that is perhydro-1H-cyclopenta[a]naphthalene that is substituted bu methyl groups at positions 3a, 6, 6, and 9a, by a hydroxy group at position 7, and by a (2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl group at position 3 (the 3R,3aR,5aR,7S,9aR,9bR-isomer). It is a secondary alcohol, a tertiary alcohol and a tricyclic triterpenoid.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxycytidine 5'-diphosphate (dCDP). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dCDP.
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</smiles> is (3S,9R,10S)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-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>C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O</smiles> is a pyrroloquinoline having oxo groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions. It has a role as a water-soluble vitamin and a cofactor. It is a member of orthoquinones, a tricarboxylic acid and a pyrroloquinoline cofactor. It is a conjugate acid of a pyrroloquinoline quinone(3-).
The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]3O[C@@H]([C@H](O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6S)-5-Acetamido-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C1=CC(=C(C=C1CO)O)C(=O)O</smiles> is a monohydroxybenzoic acid consisting of salicylic acid having a hydroxymethyl group at the 4-position. It derives from a salicylic acid.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of ATP; major species present at pH 7.3. It has the role of cofactor. It has the role of human metabolite. It has the role of fundamental metabolite. It is also related to or classified as nucleoside 5'-triphoshate(4-) .
The molecule <smiles>C1=CC=C(C=C1)N</smiles> is a primary arylamine in which an amino functional group is substituted for one of the benzene hydrogens. It is a primary arylamine and a member of anilines.
The molecule <smiles>C/C=C/C/C=C/CCC(=O)[C@@H]1[C@@H](O1)C(=O)N</smiles> is an epoxydodecadienamide isolated from several species, including Acremonium, Acrocylindrum and Helicoceras. It inhibits the biosynthesis of several lipids by interfering with enzyme function. It has a role as an antifungal agent, an antiinfective agent, an antilipemic drug, an antimetabolite, a fatty acid synthesis inhibitor and an antimicrobial agent. It is a monocarboxylic acid amide and an epoxide.
The molecule <smiles>O(C(=O)CCCCCCC/C=C\C=C/CCCCCC)C[C@H](COP(=O)(OCCN)O)OC(=O)CCCCCCC/C=C\C=C/CCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as (9Z,11Z)-octadecadienoyl. It has the role of mouse metabolite. Its functional parent is octadeca-9,11-dienoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC</smiles> is A docosatetraenoic acid in which the four double bonds are located at positions 7, 10, 13 and 16 (geometry unspecified). It has the role of mouse metabolite. It is also related to or classified as docosatetraenoic acid.
The molecule <smiles>CC1=C(C(=CC=C1)C)N</smiles> is a primary arylamine that is aniline in which the hydrogens at the 2- and 6-positions are replaced by methyl groups. It is used in the production of some anasthetics and other chemicals. It is a drug metabolite of lidocaine (local anasthetic). It has a role as a carcinogenic agent and a drug metabolite. It is a primary arylamine and a dimethylaniline.
The molecule <smiles>[C@H]1([C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)OCC[C@@H](CCCCCCCCCCCCCCCCCCCCCCCCCC(C[C@@H](C)O)=O)O</smiles> is an alpha-D-glucoside that is 29-keto-(3R,31R)-dotriacontanetriol having a single alpha-D-glucosyl residue attached at position 1. It has the role of mouse metabolite. It is also related to or classified as ketone . It is also related to or classified as alpha-D-glucoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C1=CC2=C(C=CC(=N2)Cl)C=C1O</smiles> is a monohydroxyquinoline that is 6-hydroxyquinoline in which the hydrogen at position 2 is replaced by a chlorine. It is an organochlorine compound and a monohydroxyquinoline.
The molecule <smiles>CCC(C(=O)O)(N)O</smiles> is an alpha-amino acid that is butanoic acid substituted by an amino and a hydroxy group at position 2. It has a role as a metabolite. It derives from a butyric acid.
The molecule <smiles>O1CC(CC=2C1=CC(O)=C(OC)C2)C3=CC=C(OC)C=C3</smiles> is 6-methoxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CS)N</smiles> is an L-cysteine derivative that is the amide obtained by formal condensation of the carboxy group of L-cysteine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound and a human xenobiotic metabolite. It is an amino acid amide, a N-(2-naphthyl)carboxamide and a L-cysteine derivative.
The molecule <smiles>CC(C)(C)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)NS(=O)(=O)C)N4C=CC(=O)NC4=O</smiles> is a member of the class of pyrimidone, which is (as the monohydrate of its sodium salt) in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a nonnucleoside hepatitis C virus polymerase inhibitor. It is a member of naphthalenes, a sulfonamide, an aromatic ether and a pyrimidone. It derives from a uracil.
The molecule <smiles>CC(C)C1=CC(=O)C(=CC=C1)O</smiles> is a monoterpenoid that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2 and an isopropyl group at position 4. Isolated from Thuja plicata and Chamaecyparis obtusa, it exhibits antimicrobial activities. It has a role as an antifungal agent, an antibacterial agent, an antiplasmodial drug, an antineoplastic agent and a plant metabolite. It is an enol, a cyclic ketone and a monoterpenoid. It derives from a hydride of a cyclohepta-1,3,5-triene.
The molecule <smiles>C([C@H]([C@H]([C@](COP(=O)([O-])[O-])(C=O)O)O)O)O</smiles> is dianion of D-hamamelose 2(1)-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-hamamelose 2(1)-(dihydrogen phosphate).
The molecule <smiles>OC(=O)CSc1nnc(o1)-c1ccc(o1)[N+]([O-])=O</smiles> is {[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid. Its functional parent is acetic acid. It is also related to or classified as furans, C-nitro compound, 1,3,4-oxadiazoles.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCC1=CC2=C(C=C1)OC(=C2)C3=CC4=C(C=C3)OCO4</smiles> is a fatty acid ester that is egonol oleate in which the methoxy group at position 7 is replaced by a hydrogen. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of 1-benzofurans, a member of benzodioxoles and a fatty acid ester. It derives from an egonol oleate. It derives from a hydride of a 1-benzofuran.
The molecule <smiles>NC(CC1=CC2=C(NC(CC2C(O)=O)C(O)=O)C(=O)C1=O)C(O)=O</smiles> is 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid. It is a conjugate acid of 6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate. It is also related to or classified as orthoquinones, tricarboxylic acid, organic heterobicyclic compound.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C=C\\C1C(O1)C/C=C\\CCC(=O)[O-])O</smiles> is a hydroxy polyunsaturated fatty acid anion that is the conjugate base of (4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (4Z,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoic acid.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and a tetradecanoic acid.
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)NC3=CC=C(C=C3)F</smiles> is 1-[[(3S,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)C</smiles> is a terpene ketone in which an (E,E)-farnesyl group is bonded to one of the alpha-methyls of acetone. It has a role as a hormone and a metabolite. It contains a 2-trans,6-trans-farnesyl group.
The molecule <smiles>C=1C=C(C=CC1C(=O)OCCO)C(=O)[O-]</smiles> is A dicarboxylic acid monoester(1-) resulting from the deprotonation of the free carboxy group of the mono-(2-hydroxyethyl) ester of terephthalic acid. The major species at pH 7.3. It is also related to or classified as dicarboxylic acid monoester(1-).
The molecule <smiles>[O-]P(=O)([O-])O[O]</smiles> is an inorganic radical anion, a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a (dioxido)hydroxidodioxidophosphate(.1-).
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10S)-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]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)S(=O)(=O)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-N-[[(3R,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-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C2C=CC3=C(C2=CC(=C1C)OC)C(=O)C(=O)C(=C3)C(C)C</smiles> is a diterpenoid that is phenanthrene-3,4-dione substituted by a methoxy group at position 6, a methyl groups at positions 7 and 8 and an isopropyl group at position 2. A norabietane derivative, it is isolated from Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is an aromatic ether, a diterpenoid, a member of phenanthrenes and a member of orthoquinones.
The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(N[C@H](C(O)=O)[C@H](O)C)=O</smiles> is an N-acyl-L-amino acid obtained by formal condensation of the carboxy group of oleic acid with the amino group of L-threonine. It has the role of mouse metabolite. Its functional parent is oleic acid. It is also related to or classified as N-acyl-L-amino acid, L-threonine derivative.
The molecule <smiles>CC1=CC1</smiles> is a member of the class of cyclopropenes that is cyclopropene in which the hydrogen at position 1 has been replaced by a methyl group. A gas at room temperture and pressure, it is a (synthetic) ethylene perception inhibitor and is used to prolong the life of cut and potted flowers, other ornamental plants, and fruit. It has a role as a plant growth regulator and an agrochemical. It is a member of cyclopropenes and a cycloalkene.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a N-acyl-beta-D-galactosylsphingosine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
The molecule <smiles>COC(=O)NC(=O)N</smiles> is a carbamate ester obatined by the formal condensation of urea-1-carboxylic acid with methanol. It has a role as a metabolite. It is a member of ureas and a carbamate ester. It derives from a urea-1-carboxylic acid.
The molecule <smiles>CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N</smiles> is the fluorescent compound widely used in experimental cell biology and biochemistry to reveal double-stranded DNA and RNA. It has a role as an intercalator and a fluorochrome. It derives from a hydride of a phenanthridine.
The molecule <smiles>O1C(CCCCCCCCCCCCCCCCCCCCC)CCC1=O</smiles> is 5-henicosyldihydrofuran-2(3H)-one. It is also related to or classified as gamma-lactone . It is also related to or classified as oxacycle.
The molecule <smiles>CCCCC/C=C/CC(/C=C/C=C/C/C=C/CCCC(=O)O)O</smiles> is a HETE that is icosa-5,8,10,14-tetraenoic acid substituted by a hydroxy group at position 12. It is a metabolite of arachidonic acid. It has a role as a human metabolite. It derives from an icosa-5,8,10,14-tetraenoic acid.
The molecule <smiles>OCC(CCC(O)=O)C(O)=O</smiles> is the 2-hydroxymethyl derivative of glutaric acid. Its functional parent is glutaric acid. It is a conjugate acid of 2-hydroxymethylglutarate. It is also related to or classified as dicarboxylic fatty acid, dicarboxylic acid.
The molecule <smiles>O[C@H](\C=C\CCCCCCCCC\C=C/CCCC\C=C/CCCCC\C=C\[C@@H](O)C#C)C#C</smiles> is an enyne that is  (4E,11Z,17Z,28E)-dotriaconta-4,11,17,28-tetraene-1,31-diyne substituted by hydroxy groups at positions 3 and 30 (the 3R,30R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has the role of antineoplastic agent. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as diol . It is also related to or classified as secondary alcohol .  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as enyne.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It derives from an alpha-D-Manp-(1->2)-alpha-D-Manp.
The molecule <smiles>CCCCCCCCC(C)CCCCCCC\C=C/CCCCCC[C@@H]1OC[C@H](N)[C@@H]1O</smiles> is Penasin D. It has the role of metabolite. It is also related to or classified as monosaccharide .
The molecule <smiles>[NH3+][C@H]1[C@H](O)C=CC=C1C([O-])=O</smiles> is A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is also related to or classified as 2,3-dihydro-3-hydroxyanthranilic acid zwitterion .
The molecule <smiles>NCCCCCNCCCN</smiles> is A polyazaalkane that is the 1,4,11-triaza derivative of undecane. It has the role of Escherichia coli metabolite. It is also related to or classified as triamine . It is also related to or classified as polyazaalkane.
The molecule <smiles>CCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)O</smiles> is a quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2 and a hydroxy group at position 3. It has a role as a signalling molecule.
The molecule <smiles>ClC\C=C/Cl</smiles> is the (Z)-isomer of 1,3-dichloropropene. It is also related to or classified as 1,3-dichloropropene, chloroalkene.
The molecule <smiles>O[C@H](\C=C\CCCCCCCCCCC\C=C/CCCCCCCCC\C=C\[C@@H](O)C#C)C#C</smiles> is an enyne that is (4E,15Z,28E)-dotriaconta-4,15,28-triene-1,31-diyne substituted by hydroxy groups at positions 3 and 30 (the 3R,30R-stereoiosmer). It has been isolated from the marine sponge Petrosia. It has the role of antineoplastic agent. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as diol . It is also related to or classified as secondary alcohol .  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as enyne.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 38:5 in which the acyl groups at positions 1 and 2 are hexadecanoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid and a hexadecanoic acid.
The molecule <smiles>CCCCCCCCCC(C)CCCCCC\C=C/CCCCCC[C@@H]1OC[C@H](N)[C@@H]1O</smiles> is Penasin C. It has the role of metabolite. It is also related to or classified as monosaccharide .
The molecule <smiles>[NH3+]C1C(O)C=CC=C1C([O-])=O</smiles> is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of 2,3-dihydro-3-hydroxyanthranilic acid. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>COC(=O)[C@H](CCCCN)NC(C)=O</smiles> is an alpha-amino acid ester obtained by formal condensation of the carboxy group of N(alpha)-acetyl-L-lysine with the hydroxy group of methanol.   It is also related to or classified as methyl ester . It is also related to or classified as alpha-amino acid ester . It is also related to or classified as acetamides, L-lysine derivative, primary amino compound.
The molecule <smiles>CCCCCCCC(C)CCC</smiles> is an alkane that is undecane substituted by a methyl group at position 4. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of an undecane.
The molecule <smiles>O[C@H](\C=C\CCCCCCCCC\C=C/CCCCCCCCC\C=C\[C@@H](O)C#C)C#C</smiles> is an  enyne that is (4E,15Z,26E)-triaconta-4,15,26-triene-1,29-diyne substituted by hydroxy groups at positions 3 and 28 (the 3R,28R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has the role of antineoplastic agent. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as diol . It is also related to or classified as secondary alcohol .  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as enyne.
The molecule <smiles>CSCCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a thia-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 6-(methylsulfanyl)-N-(sulfooxy)hexanimidoyl group at the anomeric sulfur. It is a thia-alkylglucosinolic acid and an organic sulfide. It is a conjugate acid of a glucoberteroin(1-).
The molecule <smiles>CCCCCCCCCCCCCCCC\C=C(/Cl)CC\C=C/CCCC[C@@H]1OC[C@H](N)[C@@H]1O</smiles> is Penasin B. It has the role of metabolite. It is also related to or classified as monosaccharide .
The molecule <smiles>[NH3+][C@@H]1[C@H](O)C=CC=C1C([O-])=O</smiles> is A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is also related to or classified as 2,3-dihydro-3-hydroxyanthranilic acid zwitterion .
The molecule <smiles>[NH3+]CCCCC[NH2+]CCC[NH3+]</smiles> is A triply-charged organic cation obtained by protonation of all three amino groups of aminopropylcadaverine; major species at pH 7.3. It is a conjugate acid of aminopropylcadaverine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[H][C@]12OC3(O[C@]1([C@@H](O)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C)c1ccccc1</smiles> is Trigoxyphin F. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O</smiles> is an N-acyl-L-glutamic acid in which the acyl group is specified as beta-citryl. It has a role as a human metabolite and an iron chelator. It is a tetracarboxylic acid and a N-acyl-L-glutamic acid. It derives from a citric acid.
The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/CC\C=C/CCCC[C@@H]1OC[C@H](N)[C@@H]1O</smiles> is Penasin A. It has the role of metabolite. It is also related to or classified as monosaccharide .
The molecule <smiles>[NH3+][C@H]1[C@@H](O)C=CC=C1C([O-])=O</smiles> is A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is also related to or classified as 2,3-dihydro-3-hydroxyanthranilic acid zwitterion .
The molecule <smiles>[H]C(=C([H])c1cc2ccc(cc2oc1=O)N(CC)CC)c1ccc(c[n+]1CCCCCC(O)=O)S([O-])(=O)=O</smiles> is DY-480XL. It has the role of fluorochrome. It is also related to or classified as iminium betaine.
The molecule <smiles>COC(=O)[C@H](CCCCNP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)NC(C)=O</smiles> is A organic phosphoramidate that is guanosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the side chain amino group of N(alpha)-acetyl-L-lysine methyl ester. Its functional parent is guanosine 5'-monophosphate. It is a conjugate acid of N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester(1-).   It is also related to or classified as methyl ester . It is also related to or classified as acetamides, L-lysine derivative, organic phosphoramidate.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](C2)OS([O-])(=O)=O)[C@H](C)CCC(=O)NCC([O-])=O</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of glycochenodeoxycholic acid 7-sulfate. It is also related to or classified as glycochenodeoxycholic acid sulfate anion, steroid sulfate oxoanion.
The molecule <smiles>[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@]1([H])[C@@]3([H])OC4(O[C@@H]([C@@H](C)[C@]21O4)[C@@]3(OC(C)=O)C(C)=C)c1ccccc1</smiles> is Trigoxyphin E. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)O)N</smiles> is a tetrapeptide composed of L-aspartic acid, two L-tryptophan units and L-valine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-tryptophan and a L-valine.
The molecule <smiles>C[C@@H]1CCC(=O)C2=C3OC4(C)C(C)C[C@@]3(OC2=O)C(\C=C\[C@H]1O)[C@H]4O</smiles> is Abyssomicin I. It has the role of metabolite. It is also related to or classified as oxanes.