mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@@H]([C@H](C/C=C\\CCCC(=O)O)O)O</smiles> is a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid in which the two stereocentres at positions 8 and 9 both have S-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoic acid.
The molecule <smiles>[O]Br(=O)=O</smiles> is bromine trioxide. It is also related to or classified as inorganic radical, bromine oxide.
The molecule <smiles>C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O1</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA; major species at pH 7.3. It is also related to or classified as oxidized icosatrienoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>[C@@H](C(C(=O)O)O)(C(=O)O)N</smiles> is a 3-hydroxyaspartic acid that has R configuration at the carbon bearing the amino group. It has a role as a fungal metabolite. It is a D-aspartic acid derivative, a D-alpha-amino acid and a 3-hydroxyaspartic acid. It is an enantiomer of a 3-hydroxy-L-aspartic acid.
The molecule <smiles>[Cl-].[H]C(CC[N+]([H])(C)C)=C1c2ccccc2CSc2ccccc12</smiles> is dothiepin hydrochloride. It has the role of antidepressant. It is also related to or classified as hydrochloride.
The molecule <smiles>C=12C(=C3[N+]4=C(C=C5[N+]6=C(C(=C7N8[C@]([C@@H]([C@]7(CCC(NC[C@@H](C)O)=O)C)CC(N)=O)([C@]([N+]1[Co-3]846)([C@]([C@@H]2CCC(=O)N)(CC(=O)N)C)C)[H])C)[C@H](C5(C)C)CCC(=O)N)[C@H]([C@@]3(CC(=O)N)C)CCC(=O)N)C</smiles> is cobinamide. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as cobalt-corrinoid hexaamide.
The molecule <smiles>C=1(CC2NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])CC=3NC(CC4NC(C(=C4C)CC)=O)=C(C3CCC(=O)[O-])C</smiles> is major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>CC(C)CCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol that is tridecan-1-ol substituted a methyl group at position 12. It derives from a hydride of a tridecane.
The molecule <smiles>O=C(ON=C1C(=NC=2C=CC=CC21)C3=C(O)NC=4C=C(Br)C(=CC43)[N+](=O)[O-])C</smiles> is 6-bromo-5-nitroindirubin-3'-acetoxime. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>[Cl-]</smiles> is A halide anion formed when chlorine picks up an electron to form an an anion. It has the role of cofactor. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as halide anion . It is also related to or classified as monoatomic chlorine.
The molecule <smiles>COc1cccc2c1n(C)c1O[C@H](Cc1c2=O)C(C)(C)O</smiles> is Balfourodine. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>O=C(NC=1C=NC=CC1)C=2SC=CC2</smiles> is sW106065 is an apoptosis inducer in malignant peripheral nerve sheath tumors (MPNST). SW106065 inhibits ATP consumption of sMPNST and other models of MPNST with an EC50 of 1 uM. SW106065 can be used for MPNST research. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC=C(C=C1)COC2=CC=CC(=C2)CC3=CN(C(=O)NC3=O)COCCO</smiles> is a benzyl ether that consists of acyclouridine bearing a 3-(benzyloxy)benzyl substituent at position 5. It is a primary alcohol, a benzyl ether and a hydroxyether. It derives from a uracil.
The molecule <smiles>C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O1</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoic acid. Its functional parent is 11,12-EET. It is a conjugate acid of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>CCCCCCCCCC(=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 medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of decanoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a decanoic acid and a coenzyme A. It is a conjugate acid of a decanoyl-CoA(4-).
The molecule <smiles>C=1C(=CC=C(C1)O)C=2C=C3C4=C(C=CC3=NC2)C=CN=C4</smiles> is A member of the class of phenanthrolines that is 2,7-phenanthroline substituted at position 9 by a 4-hydroxyphenyl group. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is also related to or classified as phenols . It is also related to or classified as phenanthrolines.
The molecule <smiles>[C@@]1(CC/C(/C)=C/CO)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O</smiles> is A labdane diterpenoid that is labdane which has been hydroxylated at position 5 of the decalin ring and in which the 3-methylpentyl substituent (also at position 5 of the decalin ring) has been dehydrogenated to introduce a trans double bond at the 3-4 position and hydroxylated at position 5. It has the role of plant metabolite. It is also related to or classified as primary allylic alcohol . It is also related to or classified as tertiary alcohol . It is also related to or classified as labdane diterpenoid, carbobicyclic compound.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is the organophosphate oxoanion that is the trianion of TDP arising from deprotonation of the two diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a TDP.
The molecule <smiles>CC(C)C1=NC=C(CC2=CC=CC=C2)NC1=O</smiles> is A member of the class of pyrazinones that is pyrazin-2(1H)-one substituted by an isopropyl and benzyl groups at position 3 and 6, respectively. It is a natural product found in Staphylococcus aureus that inhibits calpain in a casein hydrolysis assay (IC50 = 1.3 muM), contributes to S. aureus infection in mice, and alters human keratinocyte gene expression. It has the role of bacterial metabolite. It has the role of calpain inhibitor. It is also related to or classified as pyrazinone, benzenes.
The molecule <smiles>OC1(C2C(CC1O)C(=COC2OC3OC(C(O)C(O)C3O)CO)C(O)=O)C</smiles> is Caryoptosidic acid. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O1</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is also related to or classified as oxidized icosatrienoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C1=CC(=CC=C1C=O)[N+](=O)[O-]</smiles> is a C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. It is a C-nitro compound and a member of benzaldehydes.
The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@@]5([C@](O)(C([C@@H](O)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is Arisugacin K. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>S=C=NCc1ccccc1</smiles> is benzyl isothiocyanate. It has the role of antibacterial drug.  It is also related to or classified as isothiocyanate . It is also related to or classified as benzenes.
The molecule <smiles>C1=CC2=C(C(=C1)[O-])C(=O)C(=O)C=C2O</smiles> is the conjugate base of 2,8-dihydroxy-1,4-naphthoquinone arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3. It is a conjugate base of a 2,8-dihydroxy-1,4-naphthoquinone.
The molecule <smiles>[H][C@]12CC(C)(C)[C@@]1([H])CC[C@](C)(O)[C@@]1([H])CC[C@]21C</smiles> is A carbotricyclic compound that is tricyclo[7.2.0.0(2,5)]undecane which is substituted by a hydroxy group at position 6 and by methyl groups at positions 2, 6, 10 and 10 (the 1S,2R,5S,6S,9S-diastereoisomer). It is a sesquiterpenoid isolated from Pinus koraiensis. It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as sesquiterpenoid, carbotricyclic compound.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(=C3)C6=CC=C(O)C=C6)COC(=O)/C=C/C7=CC=C(O)C=C7</smiles> is Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol. It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>C=C(CCC(=O)[O-])C(=O)[O-]</smiles> is dicarboxylate anion of 2-methylideneglutaric acid; major species at pH 7.3. It is a conjugate base of a 2-methylideneglutaric acid.
The molecule <smiles>OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion that is the dianion of D-fructofuranose 1-phosphate. It has the role of fundamental metabolite. It is also related to or classified as monosaccharide 1-phosphate(2-) . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC1=CC(=C(C=C1)NC=NC)C</smiles> is a member of the class of formamidines that is N-methylimidoformamide in which the hydrogen attached to the nitrogen atom has been replaced by a 2,4-dimethylphenyl group. It is a metabolite of the insecticide amitraz. It has a role as a marine xenobiotic metabolite. It is a member of benzenes and a member of formamidines.
The molecule <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H]([NH3+])C(=O)[O-])O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is cyclo(L-arginyl-(Z)-dehydro-3,4-dihydroxytyrosyl).  It is also related to or classified as guanidinium ion . It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>CC(=CCC/C(=C\\COC(=O)C)/C)C</smiles> is an acetate ester resulting from the formal condensation of the hydroxy group of nerol with the carboxy group of acetic acid. It has a role as a volatile oil component, a fragrance and a plant metabolite. It is an acetate ester, a monoterpenoid and an olefinic compound. It derives from a nerol.
The molecule <smiles>O=C1OC(C2=CC(=C(OC(=O)C)C(=C2)C)CC)=CC=C1C</smiles> is Penipyrol B. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>COC1=CC=CC(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC7=C(C=C6)C=C(C=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of benzo scarlet 4BNS free acid. It is a conjugate base of a benzo scarlet 4BNS free acid.
The molecule <smiles>C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F</smiles> is a tertiary alcohol that is ethanol in which one of the hydrogens at position 1 is replaced by an p-fluorophenyl group, the other hydrogen at position 1 is replaced by a p-fluorophenyl group, and one of the hydrogens at position 2 is replaced by a 1H-1,2,4-triazol-1-yl group. It is a member of triazoles, a tertiary alcohol and a member of monofluorobenzenes.
The molecule <smiles>CC(C(C)=O)C(=O)OCc1ccccc1</smiles> is A benzyl ester obtained by the formal condensation of the carboxy group of 2-methylacetoacetic acid with the hydroxy group of  benzyl alcohol. Its functional parent is 2-methylacetoacetic acid. It is also related to or classified as fatty acid ester . It is also related to or classified as beta-ketoester, methyl ketone, benzyl ester.
The molecule <smiles>FC1=CC=CC(F)=C1N=NC1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1</smiles> is A monoazo compound that is a photoisomerizable analogue of GSK-5498A. It is a Ca2+ release-activated Ca2+ (CRAC) channel inhibitor which exists in the trans-configuration in the dark (415nm) and in the cis-configuration under 365 nm illumination. It has the role of calcium channel blocker.  It is also related to or classified as difluorobenzene . It is also related to or classified as pyrazoles, monoazo compound, (trifluoromethyl)benzenes.
The molecule <smiles>C1CC(NC1)C(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of proline, arising from deprotonation of the carboxy group. It is a conjugate base of a proline.
The molecule <smiles>C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C</smiles> is a 3-oxo Delta(4)-steroid that is pregn-4-ene-3,20-dione substituted by an alpha-hydroxy group at position 17 and a methyl group at position 6. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone.
The molecule <smiles>C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1</smiles> is the  (2R,3S)-stereoisomer of  benzyl 2-methyl-3-hydroxybutanoate. It is also related to or classified as benzyl 2-methyl-3-hydroxybutanoate .
The molecule <smiles>C1=COC(=C1)C(=O)NCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-(2-furoyl)glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a N-(2-furoyl)glycine.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C5=CC=C(O)C=C5</smiles> is Neobignonoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C</smiles> is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic (2R,4aR,8aR)-configuration.. It has a role as a plant metabolite. It is a selinene and a member of octahydronaphthalenes.
The molecule <smiles>O1C(C(O)(CO)CO)CC2=C1C=C(O)C3=C2N(C=4C(C3=O)=CC=CC4)C</smiles> is Gravacridonetriol. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>CSCCC[C@@H](C(=O)O)N(O)O</smiles> is a class of N,N-dihydroxy-alpha-amino-acids consisting of homologues of N,N-dihydroxymethionine where there is a minimum of four methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-alpha-amino acid and a methyl sulfide. It is a conjugate acid of a N,N-dihydroxy-L-polyhomomethioninate.
The molecule <smiles>O=C(C=1N=C(C=CC1)C2=NC=3C=CC=CC3N2)N4CCN(C(=O)C=5N=C(C=CC5)C6=NC=7C=CC=CC7N6)CC4</smiles> is omilancor (BT-11) is an orally active lanthionine synthetase C-like 2 (LANCL2) binding compound for treating inflammatory bowel disease (IBD) (Kd value of 7.7 uM). It is also related to or classified as organic molecular entity.
The molecule <smiles>[O-]C(=O)C(=O)c1ccccc1</smiles> is A member of the class of glyoxylates, that is obtained by removal of a proton from the carboxylic acid group of phenylglyoxylic acid. It has the role of human xenobiotic metabolite. Its functional parent is glyoxylate. It is also related to or classified as glyoxylates .
The molecule <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A steroid phosphate oxoanion which is the dianion obtained by the deprotonation of the phosphate OH groups of betamethasone phosphate. It is also related to or classified as steroid phosphate oxoanion.
The molecule <smiles>COC(=O)C[C@H](C(=O)O)N</smiles> is a dicarboxylic acid monoester obtained by condensation of the side-chain carboxy group of D-aspartic acid with methanol. It has a role as a bacterial metabolite. It is a D-aspartic acid derivative and a dicarboxylic acid monoester.
The molecule <smiles>NC(CC1=CC=C(C=C1)N=[N+]=[N-])C(O)=O</smiles> is A phenylalanine derivative that is phenylalanine substituted by an azido group at position 4. It is also related to or classified as azide . It is also related to or classified as phenylalanine derivative, aromatic amino acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>CC(C)([C@H]([C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O)O</smiles> is a member of the class of coumarins that is 7-methoxycoumarin in which the hydrogen at position 6 has been replaced by a 1,2,3-trihydroxy-3-methylbutyl group (the 1R,2S stereoisomer). Originally isolated from the roots of Angelica pubescens, angelitriol shows strong inhibitory effects on human platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a member of coumarins, an aromatic ether and a triol.
The molecule <smiles>CNC1(CCCCC1=O)c1ccccc1Cl</smiles> is A member of the class of cyclohexanones in which one of the hydrogens at position 2 is substituted by a 2-chlorophenyl group, while the other is substituted by a methylamino group. It has the role of analgesic. It has the role of xenobiotic. It has the role of intravenous anaesthetic. It has the role of neurotoxin. It has the role of NMDA receptor antagonist. It has the role of environmental contaminant. It is also related to or classified as cyclohexanones, secondary amino compound, monochlorobenzenes.
The molecule <smiles>[O-]C(=O)Cc1ccc(cc1)[N+]([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (4-nitrophenyl)acetic acid; it is the major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(CCC)C/C=C\C/C=C\CC1C(C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O1</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoic acid. Its functional parent is 8,9-EET. It is a conjugate acid of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>C(CC=O)CC(C(=O)[O-])[NH3+]</smiles> is zwitterionic form of allysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of an allysine.
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)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC=C1</smiles> is the simplest member of the class of  benzoyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoic acid. It has the role of mouse metabolite. Its functional parent is benzoic acid. It is a conjugate acid of benzoyl-CoA(4-). It is also related to or classified as benzoyl-CoAs.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)C(=O)O</smiles> is a amidobenzoic acid that consists of benzoic acid bearing an acetamido substituent at position 4. It derives from a 4-aminobenzoic acid. It is a conjugate acid of a 4-acetamidobenzoate.
The molecule <smiles>OC1(C(CCCC1)CN(C)C)C2=CC(O)=CC=C2</smiles> is O-Desmethyl-cis-tramadol.  It is also related to or classified as alkylbenzene . It is also related to or classified as ring assembly.
The molecule <smiles>[H][C@]12C=C(C)CC[C@@]1([H])[C@](C)(O)CC[C@@H]2C(C)C</smiles> is A cadinane sesquiterpenoid that consists of 4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1R,4R,4aS,8aR)-configuration. It is also related to or classified as octahydronaphthalenes, cadinane sesquiterpenoid.
The molecule <smiles>C1COCCO1</smiles> is a dioxane with oxygen atoms at positions 1 and 4. It has a role as a non-polar solvent, a carcinogenic agent and a metabolite. It is a volatile organic compound and a dioxane.
The molecule <smiles>CCC(C)c1ccccc1O</smiles> is A member of the class of phenols that is phenol carrying a butan-2-yl group at position 2. It is also related to or classified as phenols .
The molecule <smiles>[O]c1ccc(O)cc1</smiles> is A member of the class of benzosemiquinones which results from the removal of one hydrogen atom with its electron from hydroquinone (or from the addition of one hydrogen atom with its electron to p-benzoquinone). It is also related to or classified as 1,4-benzosemiquinones . It is also related to or classified as benzosemiquinones.
The molecule <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)O)O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is cyclo(L-arginyl-L-dehydrotyrosyl)(+1).  It is also related to or classified as guanidinium ion . It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>CC(C)C1=NC=C(CC2=CC=C(O)C=C2)NC1=O</smiles> is A member of the class of pyrazinones that is pyrazin-2(1H)-one substituted by an isopropyl and (4-hydroxyphenyl)methyl groups at positions 3 and 6, respectively. It is a natural product found in Staphylococcus aureus. It has the role of bacterial metabolite.  It is also related to or classified as phenols . It is also related to or classified as pyrazinone.
The molecule <smiles>C(CCC)C/C=C\C/C=C\CC1C(C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O1</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is also related to or classified as oxidized icosatrienoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose. It derives from a hydride of a N-acetyl-D-glucosamine.
The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)[C@@H](O)C1=O</smiles> is dianion of CDP-4-dehydro-6-deoxy-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>Oc1c(Cl)cc(Cl)cc1-c1ccccc1</smiles> is 2-Hydroxy-3,5-dichlorobiphenyl.  It is also related to or classified as dichlorobenzene . It is also related to or classified as biphenyls.
The molecule <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H](NC(=O)C[C@](CC([O-])=O)(C(=O)[O-])O)C(=O)[O-])O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is cyclo(L-arginyl-(Z)-dehydro-4-O-homoseryl-tyrosyl).  It is also related to or classified as guanidinium ion . It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)O</smiles> is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a kaempferol O-glucoside, a monosaccharide derivative and a trihydroxyflavone.