mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is an N-acyl-L-amino acid that is L-glutamic acid in which one of the amine hydrogens is substituted by an acetyl group. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is L-glutamic acid. It is a conjugate acid of N-acetyl-L-glutamate(1-). It is also related to or classified as N-acetyl-L-amino acid, N-acyl-L-glutamic acid.
The molecule <smiles>[Gd]</smiles> is gadolinium atom. It is also related to or classified as lanthanoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(C)O[C@@]12C(=O)CO</smiles> is triamcinolone acetonide with hydrogen instead of the fluorine substituent at position 9. A corticosteroid anti-inflammatory, it is used topically as a cream, ointment or lotion for the treatment of various skin disorders. It has the role of anti-inflammatory drug. It is also related to or classified as primary alpha-hydroxy ketone .  It is also related to or classified as 11beta-hydroxy steroid .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as 21-hydroxy steroid, 20-oxo steroid, corticosteroid, cyclic ketal.
The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)[O-]</smiles> is A 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). It is also related to or classified as 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) . It is also related to or classified as phosphatidylinositol 38:4(1-) . It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) .
The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O[C@]11CC[C@@](O1)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a steroid saponin obtained from grain and leaves of oats (Avena sativa) that is nuatigenin in which the hydroxy group at position 26 is converted to its beta-D-glucoside and in which the hydroxy group at position 3 is converted into its methyl alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside derivative. It has a role as a metabolite. It is a hexacyclic triterpenoid, a tetrasaccharide derivative, a spiroketal, a steroid saponin and a beta-D-glucoside. It derives from a nuatigenin and an avenacoside A.
The molecule <smiles>Cl.CN(Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12</smiles> is the hydrochloride salt of butenafine. An inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, it is used for treatment of dermatological fungal infections. It has the role of EC 1.14.13.132 (squalene monooxygenase) inhibitor. It has the role of antifungal drug. It is also related to or classified as hydrochloride, ammonium salt.
The molecule <smiles>CCCCCCCCC</smiles> is a straight chain alkane composed of 9 carbon atoms. It has a role as a volatile oil component and a plant metabolite.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H]1OCC(O)CO)[C@H](O)CO</smiles> is A D-galactosylglycerol that is alpha-D-glucofuranose in which the hydrogen of the anomeric hydroxy group has been replaced by a 2,3-dihydroxypropyl group. It is also related to or classified as D-galactosylglycerol.
The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C([C@@H]1[C@H](CCCCC)O1)O)[O-]</smiles> is A 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate that is the conjugate base of 13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC(=CC=C4)Cl</smiles> is (5S,6R,9R)-N-(3-chlorophenyl)-14-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC(=O)C[C@@H](C)O</smiles> is ethyl (R)-3-hydroxybutanoate. Its functional parent is (R)-3-hydroxybutyric acid. It is also related to or classified as ethyl 3-hydroxybutyrate .
The molecule <smiles>C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N</smiles> is a monothioacetal that consists of cytosine having a (2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl moiety attached at position 1. An inhibitor of HIV-1 reverse transcriptase, it is used as an antiviral in the treatment of AIDS and hepatitis B. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug, an anti-HBV agent, an allergen, a prodrug and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is a monothioacetal, a primary alcohol, an oxacycle and a nucleoside analogue. It derives from a cytosine.
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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCO</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 4-hydroxybutyryl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 4-fluoro-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(=C3)O[C@@H]4OC(C(OC)[C@H]([C@@H]4O)O)CO</smiles> is 7,4′-dihydroxyisoflavone-7-O-(4′′-O-methyl)-beta-D-glucopyranoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>OC(=O)CNC(=O)\C=C\c1ccccc1</smiles> is an N-acylglycine in which the acyl group is specified as (2E)-3-phenylprop-2-enoyl (cinnamoyl). It has the role of metabolite. It is a conjugate acid of N-cinnamoylglycinate. It is also related to or classified as N-acylglycine .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C=CC(=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O)C(=O)N</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 6-hydro-beta-NADP; major species at pH 7.3. It is a conjugate base of a 6-hydro-beta-NADP.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino trisaccharide consisting of at the reducing end an N-acetyl-beta-D-glucosamine residue to which are linked alpha-L-fucosyl and N-acetyl-3-O-sulfo-beta-D-galactosaminyl residues via (1->3) and (1->4) glycosidic linkages respectively. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CCC[C@@H](C)[C@@H]([C@H](C)[C@@H](C/C=C/C=C\\C(=O)N)O)OC(=O)/C=C/C1=CC=CC=C1</smiles> is a cinnamate ester obtained by the formal condensation of the carboxy group of trans-cinnamic acid with the 9-hydroxy group of 7,9-dihydroxy-8,10-dimethyltrideca-2,4-dienamide (the 4R,5S,6R,7R,9E,11Z stereoisomer). It is obtained from the fermentation broth of Bacillus sp.YL-03709B and exhibits antifungal activity. It has a role as a metabolite, an antimicrobial agent and an antifungal agent. It is an enamide, a secondary alcohol, a cinnamate ester and a primary carboxamide.
The molecule <smiles>O[C@]1([C@@H](OC)C(=O)NC2=C1C(O)=C(C=C2)/C=C/C(CCC3C(C)(C)O3)(C)O)C4=CC=C(OC)C=C4</smiles> is [(1'E)-5'-(3',3'-dimethyloxiran-2'-yl)-3'-hydroxy-3'-methylpent-1'-en-1'-yl]-quinolinone B. Its functional parent is Quinolinone B. It is also related to or classified as quinolines.
The molecule <smiles>O(O)C(CCCCCCCC(O)=O)/C=C/C=C/CCCCC</smiles> is E,E-9-HpODE. It is also related to or classified as hydroperoxy polyunsaturated fatty acid . It is also related to or classified as octadecadienoic acid.
The molecule <smiles>CCCCCCCC(=O)CC(=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 tetraanion of 3-oxodecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>C[C@@H](CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O</smiles> is a 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (S)-configuration. It is the inactive optical enantiomer of (R)-lisofylline, an anti-inflammatory agent. It is an enantiomer of a (R)-lisofylline.
The molecule <smiles>CC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxybutyryl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
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)Cl)[C@@H](C)CO)C)CN(C)C</smiles> is 4-chloro-N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(=O)N)C(=O)N[C@H](C(N1CCC[C@H]1C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N)CCCCN)=O)CCC(=O)N)=O)CCC(=O)N)=O)CC(C)C)=O)CCCNC(=N)N)=O)CC(C)C)=O)CCC(=O)O)=O)CCCNC(=N)N)CCCCN)=O)CC=2C=CC=CC2)=O)CCC(=O)N)=O)CCC(=O)N)=O)CCC(=O)O)=O)CCC(=O)N)([C@H](CCC(=O)N)NC(=O)C)=O</smiles> is A synthetic 17-mer oligopeptide derived from the Ara h2 protein comprising N(2)-acetyl-L-glutaminyl, L-glutaminyl, L-alpha-glutamyl, L-glutaminyl, L-glutaminyl, L-phenylalanyl, L-lysyl, L-arginyl, L-alpha-glutamyl, L-leucyl, L-arginyl, L-asparaginyl, L-leucyl, L-prolyl, L-glutaminyl, L-glutaminyl and L-lysinamide residues coupled in sequence. It is also related to or classified as oligopeptide .
The molecule <smiles>O(C1=C(C(=CC(=C1C)O)[C@@H](O)C)COC)C</smiles> is Maristachone A. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C=1(C=CC=CC1)/C=C/C(NCC([O-])=O)=O</smiles> is A monocarboxylic acid anion that is the conjugate base of N-cinnamoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as N-acylglycinate .
The molecule <smiles>C[C@H]1[C@@H]([C@@H]([C@H]([C@H](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)NC(=O)C)O)NC(=O)C</smiles> is a UDP-amino sugar having 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose as the amino sugar component. It derives from a 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose. It is a conjugate acid of an UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose(2-).
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that consists of eriodictyol substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of antioxidant. Its functional parent is eriodictyol. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as rutinoside . It is also related to or classified as trihydroxyflavanone, 3'-hydroxyflavanones, disaccharide derivative, flavanone glycoside.
The molecule <smiles>CC(O)C1CCC(=CC1)C1CC=C(C)C1(C)C</smiles> is 1-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol. It has the role of fragrance. It is also related to or classified as secondary alcohol . It is also related to or classified as cyclohexenylalkanol .
The molecule <smiles>N1(C=2C=CC=CC2)C(=O)N(\C(\SC1)=N\C(C)(C)C)C(C)C</smiles> is A 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one in which the C=N double bond has Z configuration. It has the role of insecticide. It has the role of homopteran inhibitor of chitin biosynthesis. It is also related to or classified as 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one .
The molecule <smiles>[Te-]</smiles> is telluride(.1-). It is also related to or classified as elemental tellurium, inorganic radical anion.
The molecule <smiles>O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is also related to or classified as 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoate .
The molecule <smiles>CC(C)CCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC=C(O3)C=C2)C(=O)N1)NC)O)O)Cl)O)C(=O)NCCCN(C)C)O)Cl)C(=O)O)O)O</smiles> is a semisynthetic glycopeptide used for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA. It has a role as an antibacterial drug and an antimicrobial agent. It is a carbohydrate acid derivative, a monosaccharide derivative, a glycopeptide and a semisynthetic derivative.
The molecule <smiles>OCCNCCO</smiles> is A member of the class of ethanolamines that is ethanolamine having a N-hydroxyethyl substituent. It has the role of human xenobiotic metabolite. Its functional parent is ethanolamine. It is also related to or classified as ethanolamines.
The molecule <smiles>CC1=CCC(C2=CCC(CC2)C(C)(C)O)C1(C)C</smiles> is 2-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol. It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclohexenylalkanol .
The molecule <smiles>C[NH+]1CCC[C@H]1c1ccc(O)nc1</smiles> is the conjugate acid of (S)-6-hydroxynicotine; major species at pH 7.3. It is a conjugate acid of (S)-6-hydroxynicotine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCOC(=O)C1CCN(CC1)C(=O)C(C)SC2=CC=C(C=C2)Cl</smiles> is 1-[2-[(4-chlorophenyl)thio]-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester.  It is also related to or classified as carboxylic acid . It is also related to or classified as piperidines.
The molecule <smiles>CC1(C[C@H]2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)[O-])C</smiles> is a monocarboxylic acid anion that is the conjugate base of pentalenolactone F, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone F.
The molecule <smiles>C1CC2=C(C=CO2)C(=NOC(=O)C3=C(C=C(C=C3)Cl)Cl)C1</smiles> is 2,4-dichlorobenzoic acid (6,7-dihydro-5H-benzofuran-4-ylideneamino) ester. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O[C@H]1Cc2ccc(O)cc2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A tetrahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 7, 3' and 4'. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It has the role of plant metabolite. It is also related to or classified as catechin . It is also related to or classified as tetrahydroxyflavan.
The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)([O-])[O-])CO/C=C\CCCCCCCCCCCCCCCC</smiles> is A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphate(2-) .
The molecule <smiles>O=C1N[C@@H](C(=O)N[C@@H]1C(O)C)CC=2C3=C(C=CC=C3)NC2</smiles> is Glioperazine C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(/C=C\C=C\C=C\[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)NCC(=O)[O-])CCCCCCC</smiles> is A leukotriene anion that is the conjugate base of leukotriene D3 obtained by deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group; major species at pH 7.3. It is also related to or classified as dicarboxylic acid monoanion, peptide anion, leukotriene anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate.
The molecule <smiles>C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]</smiles> is trication of streptomycin arising from protonation of the guanidino and secondary amino groups. It is a conjugate acid of streptomycin. It is also related to or classified as guanidinium ion .
The molecule <smiles>CC/C=C\\C[C@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)O</smiles> is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (+)-7-isojasmonic acid with the amino group of L-isoleucine. It has a role as a member of jasmonates and a plant metabolite. It is a L-isoleucine derivative, a N-acyl-L-alpha-amino acid and a fatty amide. It derives from a (+)-7-isojasmonic acid. It is a conjugate acid of a N-[(+)-7-isojasmonyl]-L-isoleucinate.
The molecule <smiles>COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C(=C3)OC)O)OC)O</smiles> is a trimethoxyflavone that is myricetin in which the hydroxy groups at position 7, 3' and 5' have been replaced by methoxy groups. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a myricetin.
The molecule <smiles>CC[C@H]1OC(=O)[C@@H]2CO[C@@]3(C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)O[C@H]2[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is erythromycin E. Its functional parent is erythromycin A.  It is also related to or classified as ortho ester . It is also related to or classified as erythromycin.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C</smiles> is N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])CC([O-])=O)C([O-])=O</smiles> is A dipeptide zwitterion resulting from transfer of protons from the carboxy groups to the amino groups of Asp-Lys; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\[C@@H]([C@H]1[C@H](CCCCC)O1)O)[O-]</smiles> is A 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate that is the conjugate base of 13(S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid. It is a trimer of (3R)-hydroxybutanoate; major microspecies at pH 7.3. It derives from a (R)-3-hydroxybutyrate. It is a conjugate base of a (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3S,9R,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]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]methanesulfonamide. 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](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O</smiles> is A synthetic 17-mer oligopeptide derived from the Ara h2 protein comprising N-acetyl-L-alpha-glutamyl, L-arginyl, L-alpha-aspartyl, L-prolyl, L-tyrosyl, L-seryl, L-prolyl, L-seryl, L--glutaminyl, L-alpha-aspartyl, L-prolyl, L-tyrosyl, L-seryl, L-prolyl, L-seryl, L-glutaminyl and L-lysinamide residues coupled in sequence. It is also related to or classified as oligopeptide .
The molecule <smiles>O=C1NC=2C(=O)C(=C(OC)C(C2[C@H](OC)C(=O)C[C@H](O)C)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](C=CC=C1C)OC)OC(=O)N)C)C)C</smiles> is 19-[(1′ S,4′ R)-4′-hydroxy-1′-methoxy-2′-oxopentyl]geldanamycin. It is also related to or classified as keratan 6'-sulfate, azamacrocycle.
The molecule <smiles>CS(O)=O</smiles> is an organosulfinic acid that is methane in which one of the hydrogens has been replaced by a sulfino group. It is a conjugate acid of methanesulfinate. It is also related to or classified as organosulfinic acid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 38:1 in which the acyl groups at positions 1 and 2 are eicosanoyl and (9Z)-octadecenoyl respectively. It derives from an icosanoic acid and an oleic acid.
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)S(=O)(=O)C</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-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.