mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@]12(C[C@@H]([C@@H]([C@@]3(N1C(N[C@](C2)(CC4=CC(NC(N4)=O)=O)[H])=NC3)[H])C)OS(O)(=O)=O)[H]</smiles> is A triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer). A non-toxic analogue of the cyanotoxins cylindrospermopsin and 7-epi-cylindrospermopsin (the latter two have a hydroxy group attached to the carbon adjacent to the uracil ring), it is produced by several species of freshwater cyanobacteria, such as Cylindrospermopsis raciborskii. It has the role of protein synthesis inhibitor. It is also related to or classified as alkaloid . It is also related to or classified as organic sulfate, pyrimidone, cylindrospermopsins, triazaacenaphthylene.
The molecule <smiles>CC1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(O)C(O)C1O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the phosphate OH groups of UDP-rhamnose. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(/C=C/C=2C=CC(=C(C2)O)O)=O)CO)OCCC=3C=C(C(=CC3)O)O)O)O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C</smiles> is A glycoside that is the alpha-L-rhamnosyl-(1->3)-beta-D-glucoside of hydroxytyrosol in which the hydroxy group at position 4 of the glucopyranosyl moiety has undergone esterification by formal condensation with trans-caffeic acid. It has the role of antibacterial agent. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of antileishmanial agent. It has the role of plant metabolite. Its functional parent is trans-caffeic acid. Its functional parent is hydroxytyrosol. It is also related to or classified as glycoside .  It is also related to or classified as catechols . It is also related to or classified as polyphenol, cinnamate ester, disaccharide derivative.
The molecule <smiles>[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C([O-])=O</smiles> is the sodium salt of cefpiramide. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@@H](O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C</smiles> is A (6S)-vomifoliol with a R configuration for the hydroxy group at position 9. It has the role of metabolite. It has the role of phytotoxin. It is also related to or classified as (6S)-vomifoliol .
The molecule <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])[C@H](O)C)[O-]</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of L-gamma-Glu-L-Thr. Major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as peptide anion.
The molecule <smiles>C(CCCCCCCCO)CCCCCCC[C@H](CC(=O)O)O</smiles> is a dihydroxy monocarboxylic acid that is 19-hydroxynonadecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 19-hydroxynonadecanoic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O</smiles> is the D isomer of N-acetylglucosamine. It has a role as a bacterial metabolite. It is a N-acetylglucosamine and a N-acetyl-D-hexosamine.
The molecule <smiles>O=C1C=C(OC)[C@@H]([C@H]1C)O</smiles> is (-)-(4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-cyclopentenone. It is also related to or classified as enol ether . It is also related to or classified as enone .
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)C)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)COP(=O)(O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)COP(=O)(O)OCCCCCN)O[C@H](CO)C(=O)O)NC(=O)C)NC(=O)C)O)O)O[C@H](CO)C(=O)O)NC(=O)C)CO)O)O</smiles> is a tetrasaccharide derivative with a dimeric structure in which two 2-O-[N-acetyl-alpha-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-glucosaminyl]-D-glyceric acid units are linked via a phosphodiester bridge, the reducing-end GlcNAc residue also being connected at O-6 to a 5-aminopentyl linker via a further phosphodiester linkage. It is a tetrasaccharide derivative and a carbohydrate phosphate. It derives from a D-glyceric acid.
The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of ent-glycosmisic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CN(C)C</smiles> is a tertiary amine that is ammonia in which each hydrogen atom is substituted by an methyl group. It has a role as a human xenobiotic metabolite and an Escherichia coli metabolite. It is a tertiary amine and a member of methylamines. It is a conjugate base of a trimethylammonium.
The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C4C2)C([C@]15N([C@@H]6[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C6C5)C3=O)=O</smiles> is Graphiumin A.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>O1[C@@H](OC2=C3[C@@H](O)C[C@@H](OC3=C(C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C2CO)C)C5=CC=C(O)C=C5)C(O)[C@@H](O)[C@H](O)C1CO</smiles> is Triphyllin B. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1(=CC=C(C=C1)C([O-])=O)CO</smiles> is major microspecies at pH 7.3. It is also related to or classified as primary alcohol . It is also related to or classified as benzoates.
The molecule <smiles>[C@H](OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)(COCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)CO</smiles> is A dialkylglycerol that is glycerol alkylated at positions 1 and 2 by phytanyl groups with (R)-configuration at position 2. It is also related to or classified as dialkylglycerol.
The molecule <smiles>COC(=O)C1=CC2=CC=CC=C2C(=O)S1</smiles> is 1-oxo-2-benzothiopyran-3-carboxylic acid methyl ester. It is also related to or classified as organic heterobicyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(O)(OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COP(O)(OC[C@H]4O[C@@H]([C@@H]([C@H]([C@@H]4O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)NC(C)=O)O[C@@H](C(O)=O)CO)=O)O)O)NC(C)=O)NC(C)=O)O[C@@H](C(O)=O)CO)=O)O)O)O)OC[C@H]6O[C@H]([C@@H]([C@H]([C@@H]6O)O)O)OC[C@H]7O[C@H]([C@@H]([C@H]([C@@H]7O)O)O)OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O</smiles> is A glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting of lipid + core region and two [(->6)-alpha-D-GlcpNAc-(1->3)-[P-6]-alpha-D-GlcpNAc-(1->2)-D-GroA polymeric repeats (where P-6 is a phosphodiester bridge and GroA is glyceric acid). Its functional parent is 1,2-ditetradecanoyl-sn-glycerol. It is also related to or classified as lipoteichoic acid, glycosylglycerol derivative.
The molecule <smiles>C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a steroid acid that is 5beta-cholestan-26-oic acid which is substituted by hydroxy groups as the 3alpha, 7alpha, and 12alpha positions. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a steroid acid. It is a conjugate acid of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate(1-). It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)C4=CC(=O)CC[C@]34C)C</smiles> is an ergostanoid that is (22E)-ergosta-4,7,22-triene substituted by oxo groups at positions 3 and 6. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a 3-oxo-Delta(4) steroid, a 3-oxo Delta(7)-steroid, a 6-oxo steroid and an ergostanoid.
The molecule <smiles>N[C@@H](CCc1ccccc1)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is an analogue of L-phenylalanine having a 2-phenylethyl rather than a benzyl side-chain. It has the role of bacterial metabolite. It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>Oc1ccc(cc1)\C=C/C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of cis-4-coumaric acid; major species at pH 7.3. It has the role of plant metabolite. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>O=C1C=C(OC)[C@H]([C@@H]1C)O</smiles> is (+)-(4S,5S)-4-hydroxy-3-methoxy-5-methyl-2-cyclopentenone. It is also related to or classified as enol ether . It is also related to or classified as enone .
The molecule <smiles>C1=C[C@H]([C@H](C(=C1)C(=O)[O-])[NH3+])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 an enantiomer of a (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion. It is a tautomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid.
The molecule <smiles>NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O</smiles> is an amino cyclitol glycoside that is kanamycin A acylated at the N-1 position by a 4-amino-2-hydroxybutyryl group. It has the role of antimicrobial agent. It has the role of antibacterial drug. It has the role of nephrotoxic agent. Its functional parent is kanamycin A. It is also related to or classified as alpha-D-glucoside .  It is also related to or classified as carboxamide . It is also related to or classified as amino cyclitol glycoside, aminoglycoside.
The molecule <smiles>O=C([O-])[C@@H](NC(=O)C)C(C)C</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetyl-L-valine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>CCC(C)(C)C(=O)O</smiles> is a branched-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies. It has a role as a metabolite.
The molecule <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1[C@@H](CC[C@]23CO3)OC(=O)/C(=C/C)/C)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4</smiles> is a diterpene lactone isolated from the whole plant of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide.
The molecule <smiles>C[C@@]12CC[C@H]3[C@@]4(CCC[C@@]3([C@H]1CC[C@]([C@H]2CC5=CC(=O)C=C(C5=O)OC)(C)O)COC4=O)C</smiles> is a diterpenoid that is 15,17-epoxypodocarpan-15-one substituted by a hydroxy group at position 13, methyl groups at positions 8 and 13 and a (5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl group at position 14 (the 13alpha,14beta stereoisomer). Isolated from the marine sponge Petrosia corticata, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diterpenoid, a meroterpenoid, a gamma-lactone, an enol ether, a tertiary alcohol and a member of p-quinones.
The molecule <smiles>C1=CC(=CC=C1C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N</smiles> is a pteroic acid. It derives from a 2-aminopteridin-4-ol. It is a conjugate base of a 2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium. It is a conjugate acid of a 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate. It is a tautomer of a 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid and a 4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid.
The molecule <smiles>O[C@@H]1[C@@H](NC[C@@H](O)[C@@H]1O)C</smiles> is A hydroxypiperidine in which the three hydroxy substituents are located at positions 3, 4 and 5 together with an additional methyl substituent at position 2. It has the role of fungal metabolite. It is also related to or classified as triol, hydroxypiperidine.
The molecule <smiles>CCN1C(=C(C=N1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)OCCOC)C)O[C@@H](C)OC(=O)OC</smiles> is a 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate that has R-configuration. It has a role as a proherbicide. It is an enantiomer of a (S)-tolpyralate.
The molecule <smiles>O=C1[C@H]([C@@H](CCCC(=O)OC)CC1)CCCCC</smiles> is (1S,2S)-3-oxo-2-pentylcyclopentane-1-butyric acid methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>[H]C([H])([H])I</smiles> is A member of the class of  iodomethanes that is methane in which one of the hydrogens is replaced by iodine. It has the role of fumigant insecticide. It is also related to or classified as methyl halides, iodomethanes.
The molecule <smiles>C1=CC=C(C=C1)C/C(=N/O)/SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of (E)-1-(glutathion-S-yl)-2-phenylacetohydroximate. Major microspecies at pH 7.3. It is a conjugate base of a (Z)-1-(glutathione-S-yl)-2-phenylacetohydroximate.
The molecule <smiles>Cc1ccncc1</smiles> is A methylpyridine in which the methyl substituent is at position 4. It is also related to or classified as methylpyridine.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O</smiles> is A purine ribonucleoside 5'-diphosphate having inosine as the nucleobase. It has the role of fundamental metabolite. It is a conjugate acid of IDP(3-). It is also related to or classified as inosine phosphate, purine ribonucleoside 5'-diphosphate.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C[C@@H](OC(=O)C4=CC=CC=C4)[C@H](OC3C=C(O)C2)C5=CC(O)=C(O)C=C5)CO</smiles> is epicatechin 5-O-beta-D-glucopyranoside-3-benzoate. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C/C(=C/C(=O)[O-])/C=C/[C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O</smiles> is a monocarboxylic acid anion that is the conjugate base of phaseic acid; major species at pH 7.3. It is a conjugate base of a phaseic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O</smiles> is an amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
The molecule <smiles>[C@@H]1([C@@H]([C@H](O)[C@H](O1)CO)O)N2C=3N=CN=C(C3C=C2)N</smiles> is an N-glycosylpyrrolopyrimidine that is adenosine in which the in the 5-membered ring that is not attached to the ribose moiety is replaced by a carbon. Tubercidin is produced in the culture broth of Streptomyces tubericidus. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of bacterial metabolite. It is also related to or classified as ribonucleoside . It is also related to or classified as N-glycosylpyrrolopyrimidine, antibiotic antifungal agent.
The molecule <smiles>c1cnc2ncncc2n1</smiles> is pteridine. It is also related to or classified as pteridines, mancude organic heterobicyclic parent, azaarene, ortho-fused heteroarene.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is N-[(3R,9R,10S)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCc1cccc(O)c1O</smiles> is catechol substituted at position 3 with a pentadecyl group. It has the role of allergen. It is also related to or classified as catechols .
The molecule <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1[C@@H](O)[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)C)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is GERI-BP001 A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)=O)O)O)O</smiles> is A viscumneoside that is homoeriodictyol in which the hydroxy group at position 7 has been converted to the corresponding (6-O-acetyl)-beta-D-glucopyranoside. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has the role of plant metabolite. Its functional parent is 6-O-acetyl-beta-D-glucose. Its functional parent is homoeriodictyol.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as phenols . It is also related to or classified as acetate ester . It is also related to or classified as viscumneoside, flavanone glycoside.
The molecule <smiles>C(CC=1C=C(C(=CC1)OS([O-])(=O)=O)OC)[NH3+]</smiles> is A zwitterion obtained by transfer of a proton from the sulfate to the amino group of 3-methoxytyramine sulfate; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O</smiles> is the conjugate base of sphingosine 1-phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a sphingosine 1-phosphate.
The molecule <smiles>C[C@H]1[C@@H]2[C@](C[C@@H](O1)O[C@H]3[C@@H]4[C@H]5C6=NC(=CS6)C(=O)N[C@@H](COC(=O)C7=C(CO4)C8=C(COC3=O)C=CC=C8N7O)C9=NC(=CS9)C1=NC(=C(C=C1C1=NC(=CS1)C(=O)N[C@H](C(=O)N/C(=C(\\C)/OC)/C1=NC(=CS1)C(=O)N5)[C@@H](C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)N)(OCN2C)C</smiles> is a heterodetic cyclic peptide isolated from Amycolatopsis fastidiosa. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)/C=C\\C=O</smiles> is a 3-phenylprop-2-enal that has Z configuration. It has a role as a volatile oil component. It is a member of cinnamaldehydes and a 3-phenylprop-2-enal.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C=C/C/C=C/CCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (2E,5E)-tetradecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCCC(=O)CCC</smiles> is a dialkyl ketone that is heptane in which the two methylene protons at position 4 have been replaced by an oxo group. It has a role as a biomarker, a human xenobiotic metabolite, a human urinary metabolite and a rat metabolite. It derives from a hydride of a heptane.
The molecule <smiles>C12=C(C(=CC(=C2C(C(=C(O1)/C=C/C=3C=C(C=C(C3)OC(C)=O)OC(C)=O)C)=O)OC(C)=O)OC)OC</smiles> is 6-desmethoxyhormothamnione triacetate. Its functional parent is 6-desmethoxyhormothamnione. It is also related to or classified as chromones.
The molecule <smiles>COP(O)(=O)OCCNC(N)=N</smiles> is an organic phosphate that consists of phosphoethanolamine bearing N-amidino and O-methyl substituents. It is also related to or classified as guanidinoethyl methyl phosphates.
The molecule <smiles>CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of nonanoyl-CoA; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>O=C1O[C@@](O)(C(=O)C)C(=C1)C</smiles> is Aspersclerolide A. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>N12[C@]([C@@](CC)(C1=O)[H])(C[C@H]([C@H]2C(=O)[O-])SCCNC(CCNC(=O)[C@@H](C(CO)(C)C)O)=O)[H]</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1(=CC(=CC=C1O)CCN)OC</smiles> is A monomethoxybenzene that is dopamine in which the hydroxy group at position 3 is replaced by a methoxy group. It is a metabolite of the neurotransmitter dopamine and considered a potential biomarker of pheochromocytomas and paragangliomas. It has the role of biomarker. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. Its functional parent is dopamine.  It is also related to or classified as phenols . It is also related to or classified as phenylethylamine . It is also related to or classified as monomethoxybenzene, primary amino compound.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)[O-]</smiles> is the conjugate base of 3',4',5'-O-trimethyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is a conjugate base of a 3',4',5'-O-trimethyltricetin.
The molecule <smiles>CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)(C)CCC(=O)O)C(=C)C</smiles> is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite. It is a hydroxy monocarboxylic acid and a triterpenoid.
The molecule <smiles>O([C@H]1[C@H](O)C(O[C@@H](OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C2)C1O)CO)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Cladrastin 7-O-laminaribioside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.