mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C1C(=COCC1)CC(=O)OCC2=CC(O)=CC=C2</smiles> is 3-hydroxybenzyl 2-(4-oxo-5,6-dihydro-2H-pyran-3-yl) acetate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C/C/1=C\\CC/C(=C/CC([C@H](CC/C(=C/CC1)/C)O)(C)C)/C</smiles> is a fifteen-membered macrocyclic diterpenoid consisting of (1S,4E,8E,12E)-cyclopentadeca-4,8,12-trien-1-ol carrying five additional methyl substituents at positions 2, 2, 5, 9 and 13. It is a cycloalkatriene, a macrocycle, a diterpenoid, an olefinic compound and a secondary alcohol.
The molecule <smiles>C(C(=O)O)P(=O)(O)O</smiles> is a member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorous is replaced by a carboxymethyl group. It has a role as an antiviral agent and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is a monocarboxylic acid and a member of phosphonic acids. It derives from a phosphonic acid and an acetic acid. It is a conjugate acid of a hydrogen phosphonatoacetate(2-).
The molecule <smiles>CC1=CN=C2C(=O)NC(=O)N=C2N1CCCCO</smiles> is a pteridine that is lumazine substituted with a 4-hydroxybutyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O</smiles> is dianion of 1-palmitoyl-sn-glycerol 3-phosphate arising from deprotonation of both OH groups of the phosphate. It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate(2-) . It is also related to or classified as 1-palmitoylglycerol 3-phosphate(2-) .
The molecule <smiles>C(NCC(O)=O)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is an N-acylglycine in which the acyl group is specified as (9Z,12Z,15Z)-octadecatrienoyl (linolenoyl). Its functional parent is alpha-linolenic acid. It is a conjugate acid of N-(9Z,12Z,15Z)-octadecatrienoylglycinate. It is also related to or classified as N-acylglycine . It is also related to or classified as fatty amide.
The molecule <smiles>OC[C@@H](O)[C@H](O)C(O)=O</smiles> is D-threonic acid. It is a conjugate acid of D-threonate. It is also related to or classified as threonic acid.
The molecule <smiles>Cl.CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1</smiles> is the monohydrochloride salt of (S)-clenbuterol. It is also related to or classified as clenbuterol hydrochloride .
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O</smiles> is a trimethoxyflavone that is the 3',4',5'-tri-O-methyl ether of tricetin. It is a trimethoxyflavone, a dihydroxyflavone and a 3',5'-dimethoxyflavone. It derives from a tricetin. It is a conjugate acid of a 3',4',5'-O-trimethyltricetin(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCC(O)C(O)=O</smiles> is A long-chain fatty acid that is stearic (octadecanoic) acid substituted at position 2 by a hydroxy group. It has the role of human metabolite. It is a conjugate acid of 2-hydroxyoctadecanoate. It is also related to or classified as 2-hydroxy fatty acid . It is also related to or classified as hydroxyoctadecanoic acid.
The molecule <smiles>C[C@H]1O[C@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2</smiles> is 5-Deoxodihydrokalafungin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(NCC([O-])=O)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is an N-acylglycinate that is the conjugate base of N-(9Z,12Z,15Z)-octadecatrienoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acylglycinate .
The molecule <smiles>OC[C@H](O)[C@@H](O)C([O-])=O</smiles> is conjugate base of L-threonic acid. It has the role of human metabolite. It is also related to or classified as threonate, hydroxy monocarboxylic acid anion.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O</smiles> is an amino disaccharide consisting of an N-acetylglucosamine having an N-acetyl-9-O-acetylneuraminic acid attached via an alpha-(2->6)-linkage. It has the role of epitope. It is also related to or classified as amino disaccharide.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C=C/C(C/C=C\\C/C=C\\CCC(=O)O)OO)OO</smiles> is a docosanoid that is (4Z,7Z,11Z,13Z,15E)-docosapentaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoate.
The molecule <smiles>CCCCCCCCCCCC(=O)NCC(O)=O</smiles> is an N-acylglycine with an acyl group that is lauroyl. It has the role of metabolite. Its functional parent is dodecanoic acid. It is a conjugate acid of N-dodecanoylglycinate. It is also related to or classified as N-acylglycine . It is also related to or classified as fatty amide.
The molecule <smiles>Nc1cc[nH]c(=O)n1</smiles> is an aminopyrimidine that is pyrimidin-2-one having the amino group located at position 4. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as pyrimidine nucleobase . It is also related to or classified as pyrimidone, aminopyrimidine.
The molecule <smiles>CC1(C(NC(=O)C1N)CC2=CC=C(C=C2)O)C</smiles> is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one which is substituted by an amino group at position 3, by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a biosynthetic precursor in the synthesis of mycofactocin. It is a member of phenols, a member of pyrrolidin-2-ones, an aminopyrrolidine and a primary amino compound. It is a conjugate base of a 3-amino-5-[(4-hydroxyphenyl)methyl]-4,4-dimethylpyrrolidin-2-one(1+).
The molecule <smiles>O=C1OC2=C3C(=C(O)C(=C2)O)[C@H]4[C@]5(OC(=O)C=6C(O)=CC(=CC6C5=CC([C@]4(C=7C3=C1C(O)=CC7OC)O)=O)OC)C</smiles> is Verrulactone E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(CCCCCC(NCC(=O)[O-])=O)CCCCC</smiles> is an N-acylglycinate that is the conjugate base of N-dodecanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-glycine(1-) . It is also related to or classified as N-acylglycinate .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC</smiles> is the N-octanoyl derivative of isoglobotriaosyl ceramide. It has the role of epitope. It is also related to or classified as alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer .
The molecule <smiles>C(\C([C@H]1[C@H](C/C=C\CCCCC)O1)O)=C\C/C=C\CCCC(=O)[O-]</smiles> is A hepoxilin anion that is the conjugate base of hepoxilin B3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hepoxilin anion.
The molecule <smiles>C1=CC=C(C(=C1)C=O)O</smiles> is a hydroxybenzaldehyde carrying a hydroxy substituent at position 2. It has a role as a nematicide and a plant metabolite.
The molecule <smiles>C12=CC=CC=C1NC3=C2N=NC(=N3)SCC(C)=C</smiles> is A triazinoindole that is 5H-[1,2,4]triazino[5,6-b]indole which is substituted at position 3 by a (2-methylprop-2-en-1-yl)thio group. A potent inhibitor of midasin which is an essential protein for eukaryotic ribosome biogenesis. It is also related to or classified as triazinoindole . It is also related to or classified as organic sulfide .
The molecule <smiles>C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O)C(=O)O</smiles> is a C20-gibberellin that is gibberellin A12 in which the 4a-methyl group is oxidised to the corresponding carboxylic acid. It is a C20-gibberellin and a tricarboxylic acid. It derives from a gibberellin A12. It is a conjugate acid of a gibberellin A25(2-).
The molecule <smiles>C1=CC=C(C=C1)OC2=CC=CC=C2NC(=O)NC3=CC=CC(=C3)C4=CNC5=C4C=C(C=N5)C6=CC=C(C=C6)CN</smiles> is a member of the class of phenylureas obtained by formal condensation of the carboxy group of (3-{5-[4-(aminomethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl}phenyl)carbamic acid with the amino group of 2-phenoxyaniline. An inhibitor of tyrosine kinase. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pyrrolopyridine, an aromatic ether, a primary amino compound and a member of phenylureas.
The molecule <smiles>C1[C@@]2(C=C([C@@]3([C@@]1(C(OC)=O)C4=C(C5=C(C=CC=C5)N4)CCN3C2)[H])CC)[H]</smiles> is an organic heteropentacyclic compound and monoterpenoid indole alkaloid produced by the medicinal plant Catharanthus roseus via strictosidine. It is also related to or classified as methyl ester . It is also related to or classified as bridged compound, organic heteropentacyclic compound, alkaloid ester, tertiary amino compound, monoterpenoid indole alkaloid.
The molecule <smiles>CC(C)CCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is undecanoic acid substituted by a methyl group at position 10. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a medium-chain fatty acid. It derives from an undecanoic acid.
The molecule <smiles>CC1=C(C(O)=O)C(O)=CC(O)=C1</smiles> is A dihydroxybenzoic acid that is 2,4-dihydroxybenzoic acid in which the hydrogen at position 6 is replaced by a methyl group. It has the role of metabolite. It has the role of marine metabolite. It has the role of fungal metabolite. It is a conjugate acid of o-orsellinate. It is also related to or classified as dihydroxybenzoic acid, resorcinols.
The molecule <smiles>OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O</smiles> is N-(D-glucopyranosyl)nicotinic acid. It is a conjugate acid of N-(D-glucopyranosyl)nicotinate. It is also related to or classified as N-glycosylnicotinate.
The molecule <smiles>C1[C@@]2(C=C([C@@]3([C@@]1(C(OC)=O)C4=C(C5=C(C=CC=C5)N4)CC[NH+]3C2)[H])CC)[H]</smiles> is an ammonium ion resulting from thr protonation of the tertiary amino group of catharanthine. It is a conjugate acid of catharanthine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@H](C1=CC=C(C2=CC=CC=C21)C3CCCCC3)C(=O)O</smiles> is the R-enantiomer of the racemic drug vedaprofen. The racemate is used for control of pain and inflammation particularly associated with chronic musculoskeletal disorders and soft tissue trauma in dogs and horses and for treatment of pain due to horse colic. It is an enantiomer of a (S)-vedaprofen.
The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3C1C(O)=C4C(C(=O)C[C@@](C4)(O)C)=C3</smiles> is Arabomycin. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C1=CC(=C(C=C1C(F)(F)F)C(=O)O)C(F)(F)F</smiles> is a benzoic acid carrying trifluoromethyl substituents at the 2- and 5-positions. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.
The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])(C(=O)OC)CO</smiles> is A monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several plant species including Rhazya stricta, Tabernaemontana dichotoma and Aspidosperma pyricollum. It has the role of plant metabolite.  It is also related to or classified as primary alcohol . It is also related to or classified as methyl ester . It is also related to or classified as Aspidosperma alkaloid, organic heterotetracyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>CN1[C@@H](CC2=CC=C(C=C2)OC3=CC4=CC(=C3O)C5=CC6=C(C=C5)C(=CN6)C[C@H](C(=O)N[C@@H](C(=O)N[C@H]4C(=O)N[C@@H](C1=O)C7=CC(=C(C(=C7)Cl)O)Cl)C8=CC(=C(C(=C8)Cl)O)Cl)NC(=O)C(=O)C9=CC(=C(C(=C9)Cl)O)Cl)C(=O)N[C@H](C1=CC=C(C=C1)O)C(=O)O</smiles> is a heterodetic cyclic peptide consisting of N-acylated trytophan, 3,5-dichloro-4-hydroxyphenylglycine, 4-hydroxyphenylglycine, 3,5-dichloro-4-hydroxyphenylglycyl, tyrosine and 4-hydroxyphenylglycine residues joined in sequence and in which the side-chain of the central 4-hydroxyphenylglycine residue is attached to the side-chain of the tryptophan via a C3-C6 bond and to the side-chain of the tyrosine via an ether bond from C5. It is isolated from the culture broth of Streptomyces and has anti-HIV-1 activity. It has a role as a metabolite, an antimicrobial agent and an anti-HIV-1 agent. It is a member of indoles, a cyclic ether, a heterodetic cyclic peptide, an organochlorine compound, a peptide antibiotic and a polyphenol.
The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/C[NH+](CC4)CCC32)=C\C)[H])(C(=O)OC)CO</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of 15alpha-stemmadenine. The major species at pH 7.3. It is a conjugate acid of 15alpha-stemmadenine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C(CCCCCCCCCC)CCCCCCC(=O)[O-]</smiles> is A fatty acid anion 18:0 that is the conjugate base of octadecanoic acid (stearic acid). Stearates have a variety of uses in the pharmaceutical industry. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as long-chain fatty acid anion .  It is also related to or classified as fatty acid anion 18:0 . It is also related to or classified as 2-saturated fatty acid anion . It is also related to or classified as straight-chain saturated fatty acid anion.
The molecule <smiles>COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](OC)[C@@H]1O</smiles> is A disaccharide derivative consisting of alpha-L-rhamnose having a 3,6-di-O-methyl-beta-D-glucosyl residue attached at the 4-position; corresponds to the carbohydrate portion of synthetic antigens containing the Mycobacterium leprae-specific epitope. It is also related to or classified as disaccharide derivative.
The molecule <smiles>CCOC(=O)C1=C(C(=C(S1)NC(=O)/C=C/C2=C(N(N=C2)C)C)C(=O)OC(C)C)C</smiles> is a secondary carboxamide, an ethyl ester, an isopropyl ester, a member of thiophenes and a member of pyrazoles.
The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)C[C@H]5[C@H](N4C2=O)[C@@H](O)CC[C@@H]5O)[C@H]6[C@@H](C3)C([C@@H]1C[C@@H]6O)=O</smiles> is Epicoccin P. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])(C(=O)OC)COC(C)=O</smiles> is an acetate ester resulting from the formal condensation of the hydroxy group of 15alpha-stemmadenine with the carboxy group of acetic acid. It is also related to or classified as methyl ester .  It is also related to or classified as acetate ester . It is also related to or classified as organic heterotetracyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C</smiles> is a 11beta-hydroxy steroid that is progesterone substituted by a beta-hydroxy group at position 11. It has a role as a human metabolite and a mouse metabolite. It derives from a progesterone.
The molecule <smiles>O=C1[C@@H]([C@@H](CC(=O)O)CC1)C(O)/C=C\CC</smiles> is (-)-8-hydroxyjasmonic acid. Its functional parent is jasmonic acid. It is also related to or classified as lipid .
The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)/C=C/C3=C(C=[N+](C=C3)CCCCCC(=O)O)S(=O)(=O)[O-]</smiles> is an iminium betaine that consists of 4-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}pyridine-3-sulfonate carryiing a 5-carboxypentyl substituent on the pyridine nitrogen. It has a role as a fluorochrome. It is an iminium betaine and an aminochromene.
The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O</smiles> is conjugate base of gibberellin A20. It is also related to or classified as gibberellin carboxylic acid anion.
The molecule <smiles>C12=C(C=CC=C1)NC=3[C@]([C@@]4(/C(/C[NH+](CC4)CCC32)=C\C)[H])(C(=O)OC)COC(C)=O</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of O-acetyl-15alpha-stemmadenine. The major species at pH 7.3. It is a conjugate acid of O-acetyl-15alpha-stemmadenine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O1[C@H](C([O-])=O)[C@H]([C@H](O)[C@H]([C@@H]1N2C=CC(=NC2=O)N)O)O</smiles> is A carbohydrate acid derivative anion that is the conjugate base of cytosylglucuronic acid, obtained by deprotonation of the carboxy group. It has the role of bacterial metabolite. It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>[H][C@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)N(CCC2=C1C=C(O)C(O)=C2)C(C)=O</smiles> is ipecoside. It has the role of plant metabolite. Its functional parent is ipecoside aglycone.  It is also related to or classified as beta-D-glucoside .   It is also related to or classified as methyl ester . It is also related to or classified as acetamides, isoquinoline alkaloid, isoquinolinol, terpene glycoside, olefinic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCCCC</smiles> is a phosphatidylcholine O-38:1 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (9Z)-eicosenoyl respectively. It is a phosphatidylcholine O-38:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gadoleic acid.
The molecule <smiles>NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the tetraanionic form of 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=C(C=CC(=C1)S([N-]C(OC)=O)(=O)=O)N.[Na+]</smiles> is an organic sodium salt obtained by formal reaction of equimolar amounts of azulam and sodium. A dihydropteroate synthase inhibitor, it is used as a herbicide (mainly for killing bracken). It has the role of herbicide. It has the role of agrochemical. It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>[H]C([H])([H])[H]</smiles> is A one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161degreeC). It has the role of fossil fuel. It has the role of greenhouse gas. It has the role of bacterial metabolite. It is a conjugate acid of methanide.  It is also related to or classified as alkane . It is also related to or classified as gas molecular entity, mononuclear parent hydride, one-carbon compound.
The molecule <smiles>C[C@]12C[C@H]([C@@H](C=C1CC[C@@H]3[C@@H]2CC(=O)[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O[C@H]6[C@H]([C@H](CCO6)OC)O)O</smiles> is a cardenolide glycoside that is carda-4,20(22)-dienolide substituted by hydroxy groups at positions 2 and 14, an oxo group at position 12 and a (4-deoxy-3-O-methyl-alpha-L-erythro-pentopyranosyl)oxy moiety at position 3 (the 2alpha,3beta stereoisomer). Isolated from from wood of Elaeodendron tangenala, it exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside and a monosaccharide derivative.
The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is an organic cation that is the conjugate acid of demethylmacrocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of demethylmacrocin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C12=C(C=CC=C1)NC=3[C@H]([C@@]4(/C(/CN(CC4)CCC32)=C\C)[H])C(=O)OC</smiles> is an organic heterotetracyclic compound that is 1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole in which position 5 is substituted by an ethylidene group and position 7S is substituted by a methoxycarbonyl group. It is also related to or classified as methyl ester . It is also related to or classified as bridged compound, organic heterotetracyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>[H][C@@]12C\C=C/[C@H](O)[C@@H](CO)O[C@@]1([H])C=C[C@@]1([H])O[C@@]3([H])[C@H](O)[C@@]4([H])OCC=CC[C@]4([H])O[C@]3([H])C[C@]1([H])O2</smiles> is A trans-fused organic heteropentacyclic compound consisting of an oxacyclooctene, an oxepane, two pyrans and a further oxepane ring fused in a linear sequence. It has the role of epitope. It is also related to or classified as polycyclic ether, organic heteropentacyclic compound.
The molecule <smiles>C([C@H]([C@@H](O)[C@H](CO)O)O)C[C@H]([C@]1(CC[C@@]2([C@]3(CC[C@@]4([C@]5(CCCC([C@@]5(CC[C@]4([C@@]3(CC[C@@]12[H])C)C)[H])(C)C)C)[H])[H])C)[H])C</smiles> is A hopanoid that is bacteriohopane carrying four hydroxy substituents at positions 32, 33, 34 and 35. It has the role of antimicrobial agent. It has the role of lipoxygenase inhibitor. It has the role of bacterial metabolite.  It is also related to or classified as hopanoid . It is also related to or classified as tetrol.
The molecule <smiles>[H][C@]12C[C@@]3([H])O[C@@]4([H])CC=CCO[C@]4([H])[C@@H](O)[C@]3([H])O[C@]1([H])C=C[C@H](O)[C@@H](CO)O2</smiles> is A trans-fused organic heterotetracyclic compound consisting of two fused pyran rings flanked by two oxepan rings. It has the role of epitope. It is also related to or classified as polycyclic ether, organic heterotetracyclic compound.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(/C)\\C=C\\C2=C(CCCC2(C)C)C)/C)/C</smiles> is a carotenoid having the structure of beta-carotene but with a cis double bond at the 9,10-position. It has a role as a biological pigment.
The molecule <smiles>O=C1OC=2C=3C(C(O)=C4C2[C@@]5(O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H](C7)O[C@H]8O[C@@H]([C@H](O[C@H]9O[C@H]([C@H](O)[C@H](C9)O[C@H]%10O[C@@H]([C@H](O)CC%10)C)C)CC8)C)C)CC6)C)C(=O)C[C@@](O)(C)C[C@@]5(O)C=C4)=C(O)C=CC3C1=C%11C%12=C(C=CC=C%12)N=C%11</smiles> is Langkocycline B2. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C12=C(C=CC=C1)NC=3[C@H]([C@@]4(/C(/C[NH+](CC4)CCC32)=C\C)[H])C(=O)OC</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (16S)-deshydroxymethyl-stemmadenine. It is a conjugate acid of (16S)-deshydroxymethyl-stemmadenine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>COc1cc(cc(OC)c1O)C(O)=O</smiles> is A dimethoxybenzene that is 3,5-dimethyl ether derivative of gallic acid. It has the role of plant metabolite. Its functional parent is gallic acid. It is a conjugate acid of syringate.  It is also related to or classified as phenols . It is also related to or classified as benzoic acids, dimethoxybenzene.
The molecule <smiles>CC1=CC[C@@H]2[C@H](C1)C2(C)C</smiles> is a car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has S configuration at position 1 and R configuration at position 6. It is an enantiomer of a (-)-car-3-ene.
The molecule <smiles>NP(O)(O)=O</smiles> is phosphoramidic acid. It is a conjugate acid of phosphoramidate. It is also related to or classified as phosphoric acid derivative.