mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(CCC=C(C)C)(CC(O)=O)C</smiles> is A monounsaturated fatty acid that is oct-6-enoic acid carrying methyl groups at positions 3 and 7. It has the role of flavouring agent. It has the role of plant metabolite. Its functional parent is citronellal.   It is also related to or classified as medium-chain fatty acid . It is also related to or classified as monoterpenoid, monounsaturated fatty acid.
The molecule <smiles>CCCCC[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 an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyoctanoyl-CoA; major species at pH 7.3. It is a 3-hydroxyoctanoyl-CoA(4-) and a (S)-3-hydroxyacyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxyoctanoyl-CoA.
The molecule <smiles>COCC(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)NC3CCCC3)CO)C4=CC=CC=C4</smiles> is (2R,3R)-N-cyclopentyl-2-(hydroxymethyl)-6-(2-methoxy-1-oxoethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC(=O)C1CC(NC1)CO</smiles> is the methyl ester of 5-(hydroxymethyl)pyrrolidine-3-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol, a beta-amino acid ester, a methyl ester and a secondary amino compound.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O</smiles> is a myo-inositol trisphosphate. It has a role as a mouse metabolite. It is a conjugate acid of a 1D-myo-inositol 1,4,5-trisphosphate(6-).
The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6S,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCC(=O)N(c1ccccc1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC</smiles> is A piperidinecarboxylate ester that is methyl piperidine-4-carboxylate in which the hydrogen attached to the nitrogen is substituted by a 3-methoxy-3-oxopropyl group and the hydrogen at position 4 is substituted the nitrogen of N-propanoylaniline. It has the role of opioid analgesic. It has the role of sedative. It has the role of intravenous anaesthetic. It has the role of mu-opioid receptor agonist. It is also related to or classified as anilide . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as alpha-amino acid ester . It is also related to or classified as piperidinecarboxylate ester.
The molecule <smiles>C[C@H]1CN(C(=O)C2=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-3,4-dihydro-2H-1,5-benzoxazocin-8-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>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a phosphatidylethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1,2-distearoylphosphatidylethanolamine. It has a role as a human metabolite. It is a tautomer of a 1,2-distearoylphosphatidylethanolamine.
The molecule <smiles>NC1=NC(=O)NC(O)C1O</smiles> is cytosine glycol. Its functional parent is cytosine. It is also related to or classified as hydroxypyrimidine.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=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 (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA(4-).
The molecule <smiles>CCCC/C=C\\CCCCCCCC(=O)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</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 (11Z)-3-oxohexadecenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-3-oxohexadecenoyl-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 beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-D-glucosamine. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H]C(CO)=C(C)CCC=C(C)C</smiles> is 3,7-dimethylocta-2,6-dien-1-ol. It is also related to or classified as primary allylic alcohol . It is also related to or classified as monoterpenoid, octadienol, polyprenol.
The molecule <smiles>O1[C@@H]([C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C)C(=O)OCC</smiles> is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of (2S,3S)-3-(ethoxycarbonyl)oxirane-2-carboxylic acid with the amino group of N-(3-methylbutyl)-L-leucinamide. It has the role of anticoronaviral agent. It has the role of cathepsin B inhibitor. It is also related to or classified as ethyl ester .  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as epoxide . It is also related to or classified as L-leucine derivative.
The molecule <smiles>CC(=CC[C@H]1C[C@]2(C(=O)/C(=C(\\C3=CC=CC=C3)/O)/C(=O)[C@](C2=O)(C1(C)C)CC=C(C)C)CC=C(C)C)C</smiles> is an enone that is a tetraprenyl benzophenone derivative isolated from Rheedia gardneriana and Garcinia brasiliensis. It exhibits anti-allergic, antibacterial, trypanocidal and vasodilating activities. It has a role as a metabolite, an anti-allergic agent, an antibacterial agent, a trypanocidal drug, a vasodilator agent and an anti-inflammatory agent. It is an enol, an enone, a bridged compound and an aromatic ketone.
The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O)CO)C(=O)O</smiles> is an unsaturated heparin disaccharide that is 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by a 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranosiduronic acid moiety. Sequence: DUA2S-GlcNS. It is an oligosaccharide sulfate, an unsaturated heparin disaccharide and a member of sulfamic acids. It is a conjugate acid of a HP_dp02_0008(3-).
The molecule <smiles>CC(C)CCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O</smiles> is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 13-methyltetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O[C@H]5[C@@H](O[C@H]([C@@H]([C@@H]5O)O)O)C)CO)O)O)O</smiles> is a branched pentasaccharide consisting of alpha-L-rhamnose, alpha-D-galactose, alpha-D-mannose and alpha-L-rhamnose residues linked sequentially (1->3), (1->2) and (1->4), to the the mannose residue of which is also linked (1->3) an alpha-D-abequose residue; epitope of the O-antigen polysaccharide in Salmonella. It has a role as an epitope.
The molecule <smiles>C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN</smiles> is a six-membered homodetic cyclic peptide composed from L-phenylglycyl, D-tryptophyl, L-lysyl, O-benzyl-L-tyrosyl, L-phenylalanyl and modified L-hydroxyproline residues joined in sequence. A somatostatin analogue with pharmacologic properties mimicking those of the natural hormone somatostatin; used (as its diaspartate salt) for treatment of Cushing's disease. It has a role as an antineoplastic agent. It is a homodetic cyclic peptide and a peptide hormone. It is a conjugate base of a pasireotide(2+).
The molecule <smiles>[H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> is A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 21beta, 22beta and 24-positions. It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@H](C)CO</smiles> is 4-fluoro-N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C5N=C(NC6=O)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and triphosphate OH groups of pppGp(2'->5')A; major species at pH 7.3.
The molecule <smiles>CCCCCCCC(=O)C1=C2C=C3C=C(OC=C3C(=O)[C@]2(C)OC1=O)\C=C\C</smiles> is A bulgarialactone azaphilone compound found in Monascus pilosus used as an orange food colourant for biscuits or ice-cream. It has the role of biological pigment. It has the role of antineoplastic agent. It has the role of Hsp90 inhibitor. It has the role of anti-inflammatory agent. It has the role of fungal metabolite. It has the role of food colouring.  It is also related to or classified as polyketide . It is also related to or classified as gamma-lactone .  It is also related to or classified as enone . It is also related to or classified as triketone, azaphilone.
The molecule <smiles>CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C=C5C(=C4O)C[C@H](C(O5)(C)C)O)O)C</smiles> is an extended flavonoid that is 3,4,6a,11b-tetrahydro-2H,6H-[1]benzofuro[3,2-b]pyrano[3,2-g]chromene substituted by hydroxy groups at positions 3, 5, 6a and 9, geminal methyl groups at positions 2, an oxo group at position 6 and a prenyl group at position 11b. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.
The molecule <smiles>[H][C@]1(CCl)CO1</smiles> is (R)-epichlorohydrin. Its functional parent is (S)-1,2-epoxypropane. It is also related to or classified as epichlorohydrin .
The molecule <smiles>C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO</smiles> is the L-enantiomer of fucitol. It is found in nutmeg. It has the role of antibacterial agent. It has the role of plant metabolite. It is also related to or classified as fucitol.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triglyceride in which the 1- and 3-acyl groups are palmitoyl while that at position 2 is oleoyl. It derives from an oleic acid and a hexadecanoic acid.
The molecule <smiles>C[C@@H]1C[C@@]23[C@@H]4CC[C@@]5(C[C@]4(CC5=C)[C@H]([C@@H]2[C@@]([C@H]1O)(C(=O)O3)C)C(=O)O)O</smiles> is an alkyl-gibberellin that is gibberellin A1 carrying an extra methyl substituent at position 2alpha (3alpha using gibbane skeletal numbering).
The molecule <smiles>CC(CNC(=S)[S-])NC(=S)[S-]</smiles> is a member of the class of dithiocarbamate anions resulting from the deprotonation of both of the dithiocarbamic acid moieties of propylene 1,2-bis(dithiocarbamic acid). The major species at pH 7.3. It is a conjugate base of a propylene 1,2-bis(dithiocarbamic acid).
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5</smiles> is (6S,7S,8S)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@H](C)CO</smiles> is (8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC(=C1)C(=O)[O-])C(=O)CC[C@@H]2[C@H]([C@H](C(O2)O)O)O</smiles> is a 5-oxo monocarboxylic acid anion that is the conjugate base of dehypoxanthine futalosine. It is a conjugate base of a dehypoxanthine futalosine.
The molecule <smiles>[NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1</smiles> is tetraanion of methanofuran arising from deprotonation of all five carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@H](C)CO</smiles> is 3-fluoro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer in which the ceramide N-acyl group is specified as octadecanoyl. It is a conjugate acid of a beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-).
The molecule <smiles>CCO[C@@]12/C=C(\\C[C@@H]([C@@H]3[C@@H]([C@@H](O1)C(=C2)C)OC(=O)C3=C)OC(=O)C(=C)C)/C</smiles> is a germacranolide isolated from Elephantopus mollis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an enoate ester, a germacranolide, an organic heterotricyclic compound and a cyclic ether.
The molecule <smiles>OC(=O)[C@H]1CNCCN1</smiles> is A piperazine-2-carboxylic acid having (R)-configuration. It is a conjugate acid of (R)-piperazine-2-carboxylate. It is also related to or classified as piperazinecarboxylic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid.
The molecule <smiles>CN1CC(=O)N=C1N</smiles> is a lactam obtained by formal cyclocondensation of creatine. It is a metabolite of creatine. It has a role as a diagnostic agent and a human metabolite. It is a lactam and an imidazolidinone. It derives from a creatine.
The molecule <smiles>C\C(C([O-])=O)=C(\CC([O-])=O)C([O-])=O</smiles> is tricarboxylate anion of of (2E)-but-2-ene-1,2,3-tricarboxylic acid. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>COC(=O)N[C@@H](CCc1c(C)nc2n(C)c3n(cnc3c(=O)n12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)OC</smiles> is A nucleoside analogue having methyl (2S)-4-(4,6-dimethyl-9-oxo-4,9-dihydro-3H-imidazo[1,2-a]purin-7-yl)-2-[(methoxycarbonyl)amino]butanoate as the modified nucleobase. Its functional parent is guanosine.  It is also related to or classified as methyl ester . It is also related to or classified as carbamate ester, nucleoside analogue.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@H](C)CO</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O)O)O</smiles> is a carbohydrate acid derivative anion that is the dianion resulting from the removal of the proton from both of the carboxylic acid groups of luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]. It is a carbohydrate acid derivative anion and a flavonoid oxoanion. It is a conjugate base of a luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)](3-).
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(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A UDP-rhamnose(2-) species in which the rhamnose portion has L-configuration; the major form of UDP-L-rhamnose at pH 7.3. It is also related to or classified as UDP-rhamnose(2-) .
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H]([C@H](O)[C@@H](O)[C@H]3O)C)CO)C(O)=O)[C@@H]4[C@]([C@]5([C@](CC4)([C@@]6([C@@](CC5)([C@]7(C(=CC6)[C@]8([C@@](CC7)([C@@H]([C@@H](C(C8)(C)C)O)O)C)[H])C)C)[H])C)[H])(C)CO</smiles> is A triterpenoid saponin that is composed of soyasapogenol A having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. Its functional parent is soyasapogenol A. It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin, carbohydrate acid derivative, trisaccharide derivative.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@H](C[C@@H]4O)O)C</smiles> is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 15. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has a role as a Daphnia magna metabolite and an androgen. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, a 15alpha-hydroxy steroid and an androstanoid. It derives from a testosterone.
The molecule <smiles>C1=CC(=CC=C1)CC2(C3=C(C(N4C2(CCC4=O)O)C(NCCCC(=O)O)=O)C=C(C=C3O)O)N</smiles> is A perquinoline that is 8-amino 20-N-butanoic acid. Its functional parent is butyric acid.  It is also related to or classified as primary amine . It is also related to or classified as carboxylic acid . It is also related to or classified as triol.
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)C(=O)[O-]</smiles> is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A24. It is a gibberellin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a gibberellin A24.
The molecule <smiles>CCCCCCC(=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 A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of heptanoic acid. Its functional parent is coenzyme A. Its functional parent is heptanoic acid. It is a conjugate acid of heptanoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA . It is also related to or classified as medium-chain fatty acyl-CoA.
The molecule <smiles>N[C@@H](CO)C([O-])=O</smiles> is A serinate that is the conjugate base of L-serine, obtained by deprotonation of the carboxy group. It is also related to or classified as serinate . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]</smiles> is a bile acid salt that is the sodium salt of glycochenodeoxycholic acid. It has a role as a human metabolite. It is an organic sodium salt and a bile acid salt. It contains a glycochenodeoxycholate.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]2OCC(CO)O)[C@@H](CO)O)O)O)O)O)O</smiles> is a glycosylglycerol derivative that is 2-O-alpha-D-glucopyranosyl-beta-D-galactofuranose in which the anomeric hydroxy group has been converted into its 2,3-dihydroxypropyl glycoside. It is a glycoside, a disaccharide derivative and a glycosylglycerol derivative.
The molecule <smiles>C([C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O)O</smiles> is a myo-inositol monophosphate derivative that is 1D-myo-inositol substituted at position 1 by an sn-glycero-3-phospho group. It has a role as an Escherichia coli metabolite. It is a member of sn-glycerol 3-phosphates and a myo-inositol monophosphate derivative. It is a conjugate acid of a 1-(sn-glycero-3-O-phosphonato)-1D-myo-inositol.
The molecule <smiles>C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)([C@@H](C)Cl)O</smiles> is a pyrrolizine alkaloid that is jacoline in which the secondary hydroxy group has been replaced by a chlorine. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary amino compound, a diol and an organochlorine compound. It derives from a jacoline.
The molecule <smiles>C[C@@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O</smiles> is the (R)-enantiomer of ofloxacin. It has the role of antibacterial drug. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of topoisomerase IV inhibitor. It has the role of DNA synthesis inhibitor. It is also related to or classified as 9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid . It is also related to or classified as quinolone antibiotic, fluoroquinolone antibiotic.
The molecule <smiles>N[C@H](CC(O)=O)C(N)=O</smiles> is D-aspartic 1-amide. It is also related to or classified as aspartic 1-amide . It is also related to or classified as D-aspartic acid derivative.
The molecule <smiles>CC1(C)C2CCC1(CS([O-])(=O)=O)C(=O)C2</smiles> is the conjugate base of camphorsulfonic acid. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>CCCNC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3=CN=CC=C3)C4=CC=CC=C4)CO</smiles> is (2S,3S)-2-(hydroxymethyl)-6-[oxo(3-pyridinyl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>S[S-]</smiles> is a sulfur hydride. It is a conjugate base of a disulfane. It is a conjugate acid of a disulfide(2-).