mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCC(C)C(=O)O[C@H]1[C@H]2[C@H]([C@@H](C(=O)[C@H](C[C@@H](C[C@]1(C)O)O)C)OC(=O)/C(=C\\C)/C)C(=C)C(=O)O2</smiles> is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a diol, a secondary alcohol, a cyclic ketone, a tertiary alcohol, an enoate ester and a germacranolide.
The molecule <smiles>C1CSCCSCCSCCS1</smiles> is A crown thioether that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 are replaced by sulfur atoms. It is also related to or classified as saturated organic heteromonocyclic parent, crown thioether.
The molecule <smiles>[203Po]</smiles> is the radioactive isotope of polonium with relative atomic mass 202.981413 and half-life of 36.7 min. It is also related to or classified as polonium atom .
The molecule <smiles>CC(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide compound consisting of a branched tetradecasaccharide attached to the dolichyl chain via a diphosphate linkage. It has a role as a mouse metabolite.
The molecule <smiles>C[N+](C)(C)\C=C\C1=CNC2=C1C=CC(Br)=C2</smiles> is A bromoindole that is 1H-indole substituted by 2-(trimethylazaniumyl)ethenyl and bromo groups at positions 3 and 6, respectively. It is isolated from the marine sponge Geodia barretti. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as quaternary ammonium ion . It is also related to or classified as indole alkaloid, bromoindole, olefinic compound.
The molecule <smiles>C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of bromosulfophthalein. It has a role as a dye. It contains a bromosulfophthalein(2-). It derives from a 2-benzofuran-1(3H)-one.
The molecule <smiles>CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1</smiles> is a homodetic cyclic peptide composed from leucyl and prolyl residues. It has a role as a marine metabolite and a bacterial metabolite. It is a dipeptide, a homodetic cyclic peptide and a pyrrolopyrazine.
The molecule <smiles>[H]C1(OC(OCC2OC(OC3C(O)C(NC(=O)C)C(OC3CO)OC4C(O)C(O)C(OC4OCC5OC(OC6C(O)C(NC(=O)C)C(O)OC6CO)C(O)C(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(OC9OC(COC%10(OC([H])(C(O)C(O)CO)C(NC(=O)C)C(O)C%10)C(=O)[O-])C(O)C(O)C9O)C(O)C8NC(=O)C)C5O)CO)C(O)C(O)C2O)(C(=O)[O-])CC(O)C1NC(=O)C)C(O)C(O)CO</smiles> is A branched glucosamine oligosaccharide obtained by deprotonation of the carboxy groups of alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>CC[C@H]1C[C@H](C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O)C)O)CC)C)/C)C</smiles> is a 16-membererd macrolide that is the aglycone of the antibiotic 5-O-beta-D-mycaminosyltylactone. It has a role as a metabolite. It is a macrolide, an enone and a diol.
The molecule <smiles>[NH3+]CC(O)c1ccccc1</smiles> is an  ammonium ion that is the conjugate acid of phenylethanolamine arising from protonation of the primary amino group; major species at pH 7.3. It has the role of human metabolite. It is a conjugate acid of phenylethanolamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C(C(CC/C=C/C=C\[C@H](CCCC(O)=O)O)=O)/C=C\CCCCC</smiles> is A hydroxy polyunsaturated fatty acid that is (6Z,8E,14Z)-icosatrienoic acid carrying hydroxy and oxo substituents at positions 5 and 12 respectively. Its functional parent is leukotriene B4. It is a conjugate acid of 10,11-dihydro-12-oxoleukotriene B4(1-).  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, oxo fatty acid, nonclassic icosanoid.
The molecule <smiles>BrC1=CC=2NC=C(C(C3NC(=O)[C@@H](NC3=O)CCCNC(=N)N)O)C2C=C1</smiles> is aromatic heteropolycyclic compound present in Geodia barretti. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O</smiles> is a deoxyinosine phosphate compound having a triphosphate group at the 5'-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-triphosphate and a deoxyinosine phosphate. It is a conjugate acid of a dITP(4-).
The molecule <smiles>CC(C)(C1=CC=C(C=C1)O)C2=CC(=C(C=C2)O)O</smiles> is a bisphenol (methylenediphenol) having hydroxy functions at C-3, C-4 and C-4', and gem-dimethyl groups on the methylene bridge. It derives from a bisphenol A.
The molecule <smiles>O=C(NC1C(O)OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4NC(=O)C)C(O)C(OC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6NC(=O)C)C2O)C1O)C</smiles> is A branched glucosamine oligosaccharide in which two trisaccharide branches, each formed from beta-D-GlcNAc-(1->2)-alpha-D-Man, are linked (1->3) and (1->6) to Man-(1->4)-beta-D-GlcNAc disaccharide chain with beta-D-GlcNAc residue at the reducing end. It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>CC[C@H](C)C(=O)NC1=NC=C(N=C1CCC[NH+]=C(N)N)C2=CNC3=CC=CC=C32</smiles> is the conjugate acid of oxidized Cypridina luciferin arising from selective protonation of the guanidino group; major species at pH 7.3. It is a conjugate acid of an oxidized Cypridina luciferin.
The molecule <smiles>C1=NC2=C(N1)C(=NC(=N2)N)NO</smiles> is a 2,6-diaminopurine that is the N(6)-hydroxy derivative of 2,6-diamino-3H-purine. It has a role as a mutagen and a teratogenic agent. It is a member of 2,6-diaminopurines, a nucleobase analogue and a member of hydroxylamines. It derives from an adenine.
The molecule <smiles>ClC1=CC=2C(=NC(C=3SC=C(N3)C=4N(C(=C(SC)C(C4OC)=O)C(=O)NCCO)C)=CC2)C=C1</smiles> is Lodopyridone.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolines.
The molecule <smiles>C(C(=O)[O-])C(C[P+](=O)[O-])(C(=O)[O-])O</smiles> is a dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino group of phosphinomethylmalic acid. It is a conjugate base of a 2-phosphinomethylmalic acid.
The molecule <smiles>NC(=N)NCCC[C@@H]1NC(=O)\C(NC1=O)=C\C1=CNC2=C1C=CC(Br)=C2</smiles> is natural compound belonging to the class of alpha amino acids and derivatives, found in Geodia barretti. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@H](NC(=[NH+]1)N)[C@@H]([C@@H](C(=O)[O-])[NH3+])O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (3S)-3-hydroxy-L-enduracididine. It is a conjugate acid of a (3S)-3-hydroxy-L-enduracididine.
The molecule <smiles>C[C@@]1(CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C)O</smiles> is a tricyclic sesquiterpenoid that is 4-methylidenedecahydro-1H-cyclopropa[e]azulene carrying three methyl substituents at positions 1, 1 and 7 as well as a hydroxy substituent at position 7. It has a role as a volatile oil component, a plant metabolite, an anaesthetic and a vasodilator agent. It is a sesquiterpenoid, a carbotricyclic compound, a tertiary alcohol and an olefinic compound.
The molecule <smiles>C(/C=C/C(=O)O)C(=O)O</smiles> is a pentenedioic acid that is pent-2-ene substituted by carboxy groups at positions 1 and 5. It has a role as a human metabolite. It is a conjugate acid of a glutaconate(1-).
The molecule <smiles>N1=C(C(=C(N1C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)NCC(C)=C)[S@@+]([O-])C(F)(F)F)C#N</smiles> is A 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(2-methylprop-2-en-1-yl)amino]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile that has R configuration at the sulfoxide. It is also related to or classified as 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(2-methylprop-2-en-1-yl)amino]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile .
The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](COP(=O)(O)O)O)O)O)O</smiles> is a ketoaldonic acid phosphate that is 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid carrying a monophosohate substituent at position 9. It has a role as a bacterial metabolite. It is a carbohydrate acid derivative and a ketoaldonic acid phosphate. It is a conjugate acid of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonate 9-phosphate(3-).
The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O</smiles> is A 20-oxo steroid that is pregn-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 20. 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 C21-steroid . It is also related to or classified as 20-oxo steroid.
The molecule <smiles>CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O</smiles> is a histidine derivative that is L-histidine having an acetyl substituent on the alpha-nitrogen. It has a role as an animal metabolite. It is a L-histidine derivative, a N-acetylhistidine and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-histidinate.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@@H]4[C@H](N3C1=O)[C@@H](O)[C@@H](O)CC4=O)[C@@H]5[C@@H](O)[C@@H](O)CC([C@@H]5C2)=O)C</smiles> is Epicoccin H. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are myristoyl and stearoyl respectively. It is a phosphatidylcholine 32:0 and a tetradecanoate ester. It derives from an octadecanoic acid.
The molecule <smiles>CC(C)C[C@H](N)C([O-])=O</smiles> is the L-enantiomer of leucinate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as leucinate . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>[C@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)(CC[C@]2(C)[C@]5([C@@H]([C@@]6(O[C@]5(C1)[H])NC[C@H](C)CC6)C)[H])[H])[H])[H]</smiles> is an oxaspiro compound and steroid alkaloid sapogenin with formula C27H43NO2 found in the Solanum (nightshade) family. It is used as a precursor in the synthesis of complex steroidal compounds such as contraceptive pills. It has the role of antispermatogenic agent. It has the role of antioxidant. It has the role of antiinfective agent. It has the role of central nervous system depressant. It has the role of antipyretic. It has the role of diuretic. It has the role of anticonvulsant. It has the role of antifungal agent. It has the role of cardiotonic drug. It has the role of immunomodulator. It has the role of teratogenic agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It is also related to or classified as hemiaminal ether . It is also related to or classified as sapogenin . It is also related to or classified as steroid alkaloid, azaspiro compound, oxaspiro compound, alkaloid antibiotic.
The molecule <smiles>C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O</smiles> is a member of the class of benzoic acids that is 2-nitrobenzoic acid in which the hydrogen at position 5 is replaced by a 2-chloro-4-(trifluoromethyl)phenoxy group. It is a herbicide used for the post-emergence control of a variety of annual broadleaf weeds. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of benzoic acids, an organochlorine compound, an organofluorine compound, an aromatic ether, a monocarboxylic acid and a C-nitro compound.
The molecule <smiles>CC(=C)C(=O)OCCOC(=O)C(C)=C</smiles> is the enoate ester that is the 1,2-bis(methacryloyl) derivative of ethylene glycol. It has the role of cross-linking reagent. It has the role of allergen. It has the role of polymerisation monomer. Its functional parent is methacrylic acid. Its functional parent is ethylene glycol. It is also related to or classified as enoate ester .
The molecule <smiles>C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNC[C@@H](C2=CC(=C(C=C2)O)CO)O)Cl</smiles> is an dichlorobenzene derivative that is used in the form of its trifenate salt for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is an ether, a secondary amino compound, a member of benzyl alcohols, a member of phenols and a dichlorobenzene. It is a conjugate base of a vilanterol(1+).
The molecule <smiles>[Ni++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O</smiles> is A hydrate that is the hexahydrate of nickel sulfate. It has the role of sensitiser. It is also related to or classified as hydrate.
The molecule <smiles>NC(=N)NCCC[C@H](N1CCC1=O)C(O)=O</smiles> is deoxyamidinoproclavaminic acid. Its functional parent is proclavaminic acid.   It is also related to or classified as beta-lactam . It is also related to or classified as guanidines, monocarboxylic acid, L-arginine derivative.
The molecule <smiles>CC1=C2C(=NC=N1)N=CN2</smiles> is purine bearing a methyl substituent at position 6. It has a role as an EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor.
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)C(=O)C4=CC=CC=C4</smiles> is N-[(3R,9R,10R)-9-[[benzoyl(methyl)amino]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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CN1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A sterol 3-beta-D-glucoside having solasodine as the sterol component. It has the role of antifungal agent. It has the role of plant metabolite. Its functional parent is solasodine. It is also related to or classified as sterol 3-beta-D-glucoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC(=CC=C5)F</smiles> is (6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-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@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)C[C@@H](C(C)(C)O)O)O)O</smiles> is a triterpenoid saponin of the type of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a cucurbitacin, a monosaccharide derivative, a triterpenoid saponin and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-38:3 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It is a phosphatidylcholine O-38:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-icosa-8,11,14-trienoic acid.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-tetraphosphate compound having 5'-guanosyl residues at the P(1)- and P(4)-positions. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of P(1),P(4)-bis(5'-guanosyl) tetraphosphate(4-). It is also related to or classified as purine ribonucleoside 5'-tetraphosphate, guanosine 5'-phosphate.
The molecule <smiles>CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is an optically active form of 15-HETE having 15(S)-configuration.. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of 15(S)-HETE(1-). It is also related to or classified as (5Z,8Z,11Z,13E)-15-HETE .
The molecule <smiles>[Cl-].ClCc1ccc(cc1)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34</smiles> is mitoTracker Red. It has the role of fluorochrome. It is also related to or classified as organic chloride salt, organic heteroheptacyclic compound.
The molecule <smiles>[C@@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)(CC[C@@]1([C@@]([C@@H](/C=C/[C@@H](C(C)C)C)C)(CC2)[H])C)[H])[H])[H]</smiles> is an 3beta-sterol that is (22E)-ergosta-5,22-diene substituted by a hydroxy group at position 3beta. It is a phytosterol found in marine algae, fish, and rapeseed oil. It has the role of biomarker. It has the role of animal metabolite. It has the role of marine metabolite. It has the role of plant metabolite. It has the role of human metabolite. It has the role of EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor. It has the role of sterol biosynthesis inhibitor. It has the role of algal metabolite. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as phytosterols, ergostanoid.
The molecule <smiles>COC(=O)CCCN</smiles> is a methyl ester resulting from the formal condensation of gamma-aminobutyric acid with methanol. It is a primary amino compound, an amino acid ester and a methyl ester. It derives from a gamma-aminobutyric acid.
The molecule <smiles>O=C1C=2C(C(=O)C3=C1C[C@](O)(CCC)CC3)=CC4=C(OC)C=CC=C4C2</smiles> is 7,8,9,10-tetrahydro-9-hydroxy-4-methoxy-9-propyltetracene-6,11-dione. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O</smiles> is a glycolipid, an alpha-L-rhamnoside of 3-[(3-hydroxydecanoyl)oxy]decanoic acid. It has a role as a nonionic surfactant. It is an alpha-L-rhamnoside and a glycolipid. It is a conjugate acid of a L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate.
The molecule <smiles>COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS([O-])(=O)=O)c2ccccc12</smiles> is an indolylmethylglucosinolate that is the conjugate base of neoglucobrassicin, obtained by deprotonation of the sulfo group. It is also related to or classified as indolylmethylglucosinolate .
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranose in which the anomeric hydroxy group has been glycosylated by an alpha-D-glucopyranosyl group. It is also related to or classified as glucotriose.
The molecule <smiles>CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)O</smiles> is an iminium ion that is the free acid form of Fast green FCF. It is a conjugate acid of a Fast green FCF(2-).
The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@@H]3CO[C@H]([C@H]3[C@@H](O2)O)C4=CC(=C(C=C4)O)OC)O</smiles> is a lignan that is pinoresinol substituted by a hydroxy group at position 4. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a furofuran, a lignan and a member of guaiacols. It derives from a pinoresinol.
The molecule <smiles>CC\C=C/C[C@H]1[C@@H](CCCCCCCC(O)=O)C=CC1=O</smiles> is (15Z)-12-oxophyto-10,15-dienoic acid. It is a conjugate acid of (15Z)-12-oxophyto-10,15-dienoate. It is also related to or classified as oxo carboxylic acid, carbocyclic fatty acid, olefinic fatty acid.
The molecule <smiles>CCCCC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])OO</smiles> is a hydroperoxy fatty acid anion that is the conjugate base of 15(R)-HPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15(R)-HPETE. It is an enantiomer of a 15(S)-HPETE(1-).
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-[(2S,3R)-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>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)N)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]3[C@]4(NC(N[C@]4(CS3)[H])=O)[H])=O)=O)N)O</smiles> is A disaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is also related to or classified as biotins, disaccharide derivative.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC</smiles> is A  fatty acid methyl ester of  linoleic acid. It has been isolated from Neolitsea daibuensis. It has the role of plant metabolite. Its functional parent is linoleic acid. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>O1C[C@@H](CC2=C1C=C(O)C=C2)C3=CC=C(OC)C=C3</smiles> is 4'-O-Methylequol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>COC(=O)CCCC(=O)O</smiles> is a dicarboxylic acid monoester that the monomethyl ester of glutaric acid. It has a role as a human urinary metabolite. It derives from a glutaric acid.
The molecule <smiles>C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O</smiles> is the (+)-enantiomer of catechin and a polyphenolic antioxidant plant metabolite. It has a role as an antioxidant and a plant metabolite. It is an enantiomer of a (-)-catechin.
The molecule <smiles>O[C@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is the D-threo-form of isocitrate(3-). It has the role of fundamental metabolite. It is also related to or classified as isocitrate(3-) .
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO</smiles> is the D-enantiomer of psicose. It has the role of antioxidant. It has the role of hypoglycemic agent. It has the role of antilipemic drug. It has the role of plant metabolite. It is also related to or classified as psicose.
The molecule <smiles>C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)([O-])[O-].C([C@@H](C(=O)O)N)[S-].O=[Mo]=O</smiles> is moCo in eukaryotic sulfite oxidase. It is a molybdopterin cofactor and a Mo-molybdopterin cofactor. It derives from a sulfurated eukaryotic molybdenum cofactor(2-).