mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@H]4COP(=O)(O4)O)O)O</smiles> is a flavin mononucleotide that is riboflavin (vitamin B2) in which the 4' and 5' hydroxy groups have been converted into a cyclic hydrogen phosphate ester. It has a role as a metabolite. It is a ribitol phosphate and a flavin mononucleotide. It derives from a riboflavin. It is a conjugate acid of a riboflavin cyclic 4',5'-phosphate(2-).
The molecule <smiles>N1(N=C(N(C1=O)N)C(C)C)C(=O)NC(C)(C)C</smiles> is A member of the class of triazoles that is 4,5-dihydro-1H-1,2,4-triazol-5-one which is substituted at position 1 by a tert-butylaminocarbonyl group and at position 3 by an isopropyl group. A selective herbicide for pre- and post-emergence control of annual dicotyledonous weeds and grasses, it is not approved for use within the European Union. It has the role of herbicide. It is also related to or classified as carbohydrazide . It is also related to or classified as triazoles.
The molecule <smiles>CCOc1ccc(cc1C(O)=O)S(=O)(=O)N1CCN(C)CC1</smiles> is A 4-ethoxy-3-carboxybenzenesulfonamide in which the sulfonamide nitrogen is a member of a piperazine ring. Its functional parent is benzoic acid.  It is also related to or classified as sulfonamide . It is also related to or classified as piperazines.
The molecule <smiles>CC1=NC2=C(C(=O)N1C(=O)C)[C@]3(C4=C(C(=CC=C4)F)N(C3=O)CC=C)C5=C(O2)C6=C(C=CC(=C6)F)OC5=O</smiles> is an organic heterohexacyclic compound and spirooxindole-type pyranopyrimidine spiro compound in which the shared atom of the spiro system is the carbon at position 3 of 1-allyl-7-fluoro-1,3-dihydro-2H-indol-2-one. It has a role as an antineoplastic agent. It is an organic heterohexacyclic compound, an organofluorine compound, a spiro compound and a member of oxindoles.
The molecule <smiles>CSCCC(O)=O</smiles> is A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis. It has the role of phytotoxin. Its functional parent is propionic acid. It is a conjugate acid of 3-(methylthio)propionate. It is also related to or classified as thia fatty acid.
The molecule <smiles>CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccccc1)C(=O)NCC(=O)NCC(O)=O</smiles> is A tripeptide consisting of AcTyrGlyGly with a phenyldiazenyl substituent at the 3-position on the tyrosine phenyl ring. It is also related to or classified as tripeptide . It is also related to or classified as monoazo compound.
The molecule <smiles>CCCCCCCCCCCCCCCc1cc(O)cc(O)c1</smiles> is resorcinol substituted at position 5 by a pentadecyl chain. It has the role of EC 1.1.5.3 (glycerol-3-phosphate dehydrogenase) inhibitor. It is also related to or classified as 5-alkylresorcinol .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](OC([C@@H]3O)O)CO)O)CO)CO)O)O</smiles> is a linear amino trisaccharide consisting of N-acetyl-beta-Dglucosamine, alpha-D-galactose and D-galactose residues joined in sequence by (1->4) and (1->3)linkages respectively.
The molecule <smiles>C/C=C/C(=O)C1=C(C=CCC1(C)C)C</smiles> is a cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group. It has a role as a fragrance, a volatile oil component and a plant metabolite. It is an enone, an apo carotenoid monoterpenoid and a cyclic monoterpene ketone.
The molecule <smiles>CCOC1=CC=CC=C1OCCN[C@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N</smiles> is a 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (R)-configuration. A specific alpha1 adrenoceptor antagonist used (generally as its hydrochloride salt, tamsulosin hydrochloride) in the treatment of prostatic hyperplasia, chronic prostatitis, urinary retention, and help with the passage of kidney stones. It has a role as an alpha-adrenergic antagonist and an antineoplastic agent. It is a conjugate base of a tamsulosin(1+). It is an enantiomer of an ent-tamsulosin.
The molecule <smiles>C(C(O)=O)C(CCCC)O</smiles> is A 3-hydroxy fatty acid that is heptanoic acid in which one of the hydrogens at position 3 is replaced by a hydroxy group. Its functional parent is heptanoic acid. It is also related to or classified as medium-chain fatty acid . It is also related to or classified as 3-hydroxy fatty acid .
The molecule <smiles>C([C@H]([C@H](C(=O)[C@H](C(=O)O)O)O)O)O</smiles> is a ketoaldonic acid that is D-gluconic acid in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. It is a keto-D-gluconic acid, a 3-oxo monocarboxylic acid and a hydroxy monocarboxylic acid. It derives from a D-gluconic acid. It is a conjugate acid of a 3-dehydro-D-gluconate.
The molecule <smiles>C1=C(C=[N+](C(=C1CCC(C(=O)O)N)CCCC(C(=O)O)N)CCCCC(C(=O)O)N)CCC(C(=O)O)N</smiles> is a pyridinium ion obtained by formal condensation of four molecules of lysine. It has a role as a biomarker. It is a pyridinium ion and a lysine derivative.
The molecule <smiles>OC(=O)c1c(C(O)=O)c(C(O)=O)c(C(O)=O)c(C(O)=O)c1C(O)=O</smiles> is A benzene-derived hexacarboxylic acid in which each carbon of benzene carries a carboxy substituent. It is a conjugate acid of mellitic acid hexaanion. It is also related to or classified as hexacarboxylic acid.
The molecule <smiles>C[C@]12CCC=C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C</smiles> is an androstanoid that is (5alpha)-androst-3-ene substituted by an oxo group at position 5. It has a role as a human metabolite. It is a 17-oxo steroid and an androstanoid.
The molecule <smiles>C(C(=O)O)NCC(=O)O</smiles> is an amino dicarboxylic acid that is glycine in which one of the hydrogens attached to the nitrogen is substituted by a carboxymethyl group. It has a role as a chelator. It is a glycine derivative, an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of an iminodiacetate.
The molecule <smiles>O=C(OC)C1=C(OC)C(=CC=C1OC2=C(O)C=C(C)C=C2C=O)[C@@H](OC)CC(C)C</smiles> is Tenellic acid A methyl ester. It is also related to or classified as aromatic ether.
The molecule <smiles>C=1(C(=NC=CC1)Cl)C(NC=2C(=CC(=CC2)SCC(NC(=O)C)C(=O)O)C3=CC=C(C=C3)Cl)=O</smiles> is Mercapturic conjugation of Boscalid. Its functional parent is boscalid. It is also related to or classified as biphenyls, pyridinecarboxamide, monochlorobenzenes.
The molecule <smiles>CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1</smiles> is a benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a benzocycloheptapyridine and a tertiary amine.
The molecule <smiles>C=1(C(=NC=CC1)Cl)C(NC=2C(=CC(=CC2)OC3C(C(C(C(O3)C)O)O)C(=O)O)C4=CC=C(C=C4)Cl)=O</smiles> is Boscalid Glc ac a and b. Its functional parent is boscalid. It is also related to or classified as biphenyls, pyridinecarboxamide, monochlorobenzenes.
The molecule <smiles>C1=CN=C(N=C1C(=O)S)C(=O)S</smiles> is a member of the class of pyrimidines that is pyrimidine which is substituted by hydroxycarbonothioyl groups at positions 2 and 4. It is a monothiocarboxylic acid and a member of pyrimidines.
The molecule <smiles>[H]C(=O)N[C@@H]1C(=O)N2[C@@H](C([O-])=O)C(C)(C)S[C@]12[H]</smiles> is A monocarboxylic acid anion that is the conjugate base of 6-formamidopenicillanic acid, formed by proton loss from the carboxy group.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as penamcarboxylate.
The molecule <smiles>CC1=C([C@@]([C@@H](C[C@H]1O)C(=C)C)(C)CCC(=O)OC)CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CCC(=O)C3(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 and an antibacterial agent. It is a cyclic terpene ketone, a secondary alcohol, a triterpenoid and a methyl ester.
The molecule <smiles>C=1(N=C(C(=CC1Cl)Cl)Cl)O</smiles> is A hydroxypyridine that is pyridin-2-ol substituted by chloro groups at positions 3,5 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. It is also related to or classified as hydroxypyridine, chloropyridine.
The molecule <smiles>C1(=C(C(C2=C(C=C(C=C2O1)O)O)=O)O[C@H]3[C@H](O)[C@H]([C@@H]([C@@H](CO)O3)O)O)C=4C=CC(O)=CC4</smiles> is A kaempferol O-glucoside in which a glucosyl residue is attached at position 3 of kaempferol via a beta-glycosidic linkage. It has the role of trypanocidal drug. It has the role of plant metabolite. It is a conjugate acid of kaempferol 3-O-beta-D-glucoside(1-). It is also related to or classified as beta-D-glucoside . It is also related to or classified as trihydroxyflavone, monosaccharide derivative, kaempferol O-glucoside.
The molecule <smiles>C1[C@@H](N=C(S1)C2=CNC3=CC=CC=C32)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (S)-dihydrocamalexic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-dihydrocamalexic acid. It is an enantiomer of a (R)-dihydrocamalexate.
The molecule <smiles>CC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of (S)-2-acetamido-6-oxopimelic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>O=C1OC(CC=2C1=C(O)C3=C(O)C=C(OC)C(=C3C2)C4=C(OC)C=C(O)C=5C4=CC=6CC(C)OC(C6C5O)=O)C[C@H](O)C</smiles> is Pigmentosin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=CC(=CC=C1CCC(=O)/C=C/C=C/C2=CC=C(C=C2)O)O</smiles> is a diarylheptanoid that is 4E-6E-dien-3-one substituted by 4-hydroxyphenyl group at positions 1 and 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and an enone.
The molecule <smiles>CCCC(=O)SCC[N+](C)(C)C</smiles> is A quaternary ammonium ion obtained by the formal condensation of the carboxy group of butyric acid with the thiol group of thiocholine. It is used as a reagent for determination of butyrylcholinesterase activity. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>C(O)(=O)CCCCCCC[C@H]1C(=C(/C=C\CCCCC)[H])O1</smiles> is an epoxy fatty acid that is oxirane substituted by a (2Z)-oct-2-en-1-ylidene group and a 7-carboxyheptyl group at positions 2 and 3, respectively. Its functional parent is linoleic acid. It is a conjugate acid of (9S),10-epoxy-(10,12Z)-octadecadienoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as polyunsaturated fatty acid, epoxy fatty acid.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(O)=O</smiles> is A methyl-branched fatty acid consisting of tridecanoic acid having methyl substituents at positions 4, 8 and 12. It is also related to or classified as long-chain fatty acid . It is also related to or classified as methyl-branched fatty acid.
The molecule <smiles>CCCCC[C@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O)O</smiles> is a C20 hydroxy polyunsaturated fatty acid having (5S)-, (6R)- and (15R)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has a role as a metabolite. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=CC4(C3(O)C(=O)CC(C)C4)O[C@H]5O[C@@H]([C@H](O[C@H]6O[C@@H]([C@H](O)[C@@H](C6)O)C)[C@@H](C5)N(C)C)C)[C@@H]7O[C@@H]([C@@H](O)[C@@H](C7)O)C</smiles> is JBIR-91.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O</smiles> is A penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido group. Its functional parent is ampicillin.  It is also related to or classified as penicillin . It is also related to or classified as penicillin allergen.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC[C@H](CC(=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)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R)-3-hydroxytetracosanoic acid [(R)-3-hydroxylignoceric acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R)-3-hydroxytetracosanoyl-CoA(4-).
The molecule <smiles>C1=C(NN=C1)CCN</smiles> is pyrazole in which a hydrogen adjacent to one of the nitrogen atoms is substituted by a 2-aminoethyl group. It is a histamine H2-receptor agonist used clinically to test gastric secretory function. It has a role as a histamine agonist, a diagnostic agent and a gastrointestinal drug. It is a member of pyrazoles and a primary amino compound.
The molecule <smiles>C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O</smiles> is the D-threo-diastereomer of isocitric acid. It is a conjugate acid of a D-threo-isocitrate(3-). It is an enantiomer of a L-threo-isocitric acid.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=CC=N4</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC1=CC(=O)OC(\C=C\C2=CC=C(O)C(O)=C2)=C1</smiles> is fungal metabolite first found in basidiomycete Inonotus hispidus (formerly Polyporus hispidus). It has the role of antioxidant. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor. It has the role of fungal metabolite. It is a conjugate acid of hispidin(1-). It is also related to or classified as catechols . It is also related to or classified as 2-pyranones.
The molecule <smiles>C(C(CO/C=C/[C@@H](C(=O)[O-])[NH3+])[NH3+])O</smiles> is if you can find information about the stereoconfiguration of the second amino group, you are very welcome to add it.
The molecule <smiles>CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3CCNCC3</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is an ATP-competitive inhibitor of CDK2, CDK7 and CDK9 kinases and exhibits anti-cancer properties. It has a role as an apoptosis inducer, an antineoplastic agent, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an angiogenesis inhibitor. It is a piperidinecarboxamide, a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide and a secondary carboxamide.
The molecule <smiles>COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C</smiles> is the cartenoid ether that is the methyl ether of (3E,13cis)-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-caroten-1-ol. It is also related to or classified as carotenoid ether.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=CC(=C3)C#N)[C@@H](C)CO)C</smiles> is 3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-octadecanoylglycine. The major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-octadecanoylglycine.
The molecule <smiles>CCCCCCCC[C@@H]1OC(=O)C(=C)[C@H]1C(O)=O</smiles> is A 4-methylidene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid that has 2S,3R-configuration. It is also related to or classified as 4-methylidene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid .
The molecule <smiles>[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C</smiles> is A 3beta-hydroxy-Delta(5)-steroid that is 3beta-hydroxyandrost-5-ene carrying an additional hydroxy group at position 17beta. It has the role of androgen. It has the role of radiation protective agent. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 17beta-hydroxy steroid .
The molecule <smiles>CC1=C(C(=C(C=C1)CCCCC(=O)O)OC)OC</smiles> is a monocarboxylic acid consisting of valeric acid having a 2,3-dimethoxy-4-methylphenyl group attached to C-5. It derives from a valeric acid. It is a conjugate acid of a 5-(2,3-dimethoxy-4-methylphenyl)pentanoate.
The molecule <smiles>C1CCN2[C@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (8S,9R,10R)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(C[C@H](C(=O)O)N)CN=C(N)N</smiles> is a D-alpha-amino acid that is the D-isomer of arginine. It has a role as an EC 4.1.1.19 (arginine decarboxylase) inhibitor and a mouse metabolite. It is a D-alpha-amino acid and an arginine. It is a conjugate base of a D-argininium(1+). It is a conjugate acid of a D-argininate. It is an enantiomer of a L-arginine.
The molecule <smiles>CC(=C)[C@@H]1CC[C@@](OC(=O)C1)(C)O</smiles> is a (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has S configuration at position 7. It derives from a (1S,4R)-1-hydroxylimonen-2-one. It is an enantiomer of a (4S,7R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one.
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=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C)/C=C/C1=CC2=CC(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@@H](C)[C@@H](C)O)C2=CO1)C</smiles> is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and a secondary alcohol.
The molecule <smiles>C1[C@@]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)(CO)O</smiles> is dianion of UDP-D-apiose arising from deprotonation of both OH groups of the diphosphate. It is a conjugate base of an UDP-D-apiose.
The molecule <smiles>C1CN[C@@H](C1)c1cccnc1</smiles> is A pyridine alkaloid that is nicotine lacking the methyl group on the pyrrolidine nitrogen. It has the role of phytogenic insecticide. It has the role of metabolite. It has the role of nicotinic acetylcholine receptor agonist. It is also related to or classified as pyridine alkaloid, pyrrolidine alkaloid.
The molecule <smiles>C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](CN)NC(=O)C2=C(C(=CC=C2)O)O</smiles> is a member of the class of benzamides obtained by formal condensation of the 1- and 6-amino groups of hexane-1,2,6-triamine with the carboxy groups from two molecules of 2,3-dihydroxybenzoic acid followed by reduction of the amide carbonyl at position 5 to a hydroxy group. It has a role as a siderophore and a bacterial metabolite. It is a member of catechols and a member of benzamides. It derives from a 2,3-dihydroxybenzoic acid.
The molecule <smiles>O=C1O[C@H](O)C2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CC[C@H]4O)C)C)=O</smiles> is Oidiolactone K. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1C2(CN1C(=O)CC3=CC=CC=N3)[C@@H]([C@H](N2C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> is 1-[(2S,3R)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid. It is a conjugate acid of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA(4-).
The molecule <smiles>OS(O)(=O)=O.CC1=CC(N)=CC=C1N</smiles> is an organic sulfate salt obtained by combining 2,5-diaminotoluene with one molar equivalent of sulfuric acid; occurs as an intermediate during hair dye formulation. It has the role of allergen. Its functional parent is 2-methyl-1,4-phenylenediamine. It is also related to or classified as diamine . It is also related to or classified as organic sulfate salt.
The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO</smiles> is N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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)CCCCCCCCCCC2=CC=C(C=C2)C(F)(F)F)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-trifluoromethyl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule <smiles>[NH4+].[NH4+].[O-]S(=O)OOS([O-])=O</smiles> is an inorganic ammonium salt in which two of the terminal hydroxy groups of peroxydisulfuric acid are deprotonated and associated with ammonium ions as counter-cations. It has the role of allergen. It has the role of oxidising agent. It is also related to or classified as inorganic ammonium salt.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCC(=O)O)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2E)-oct-2-enedioic acid. It is a conjugate acid of a trans-2-octenedioyl-CoA(5-).
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@@H](CC(=C)C(O)=O)C(O)=O</smiles> is the L-enantiomer of 4-methyleneglutamic acid. It is a conjugate acid of 4-methylene-L-glutamate(1-). It is also related to or classified as 4-methyleneglutamic acid . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3[nH]c(=O)[nH]c(=O)c3N(c2cc1C)S(O)(=O)=O</smiles> is A flavin adenine dinucleotide that is FADH2 bearing an N-sulfo substituent at position 5 of the flavin ring system.. Its functional parent is FADH2. It is also related to or classified as flavin adenine dinucleotide, sulfamic acids.