mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCC\C(C=O)=C/c1ccccc1</smiles> is A member of the class of  cinnamaldehydes carrying a hexyl substituent at the alpha-position. Its functional parent is (E)-cinnamaldehyde. It is also related to or classified as cinnamaldehydes.
The molecule <smiles>O=C(N([C@@H]1[C@H](OC)[C@H](O)[C@H](N)[C@H]([C@@H]1O)O[C@H]2O[C@H](CC[C@H]2N)CN)C)CN</smiles> is Fortimicin D. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of procyanidin B4. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B4.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (13Z)-docosenoyl respectively. It derives from an erucic acid and an octadecanoic acid.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCS(=O)(=O)[O-])OO</smiles> is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine; major species at pH 7.3. It is a conjugate base of a N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine.
The molecule <smiles>CC(C(=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 acyl-CoA(4-) that is the tetraanion of lactoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a lactoyl-CoA.
The molecule <smiles>[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 2-tert-butyl-4-{3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-6,8,8-trimethyl-9-(3-sulfopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-40990. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@@H]2C3=CC(=C(C=C3CC[NH2+]2)O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is an organic cation that is the conjugate acid of deacetylipecoside, arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of a deacetylipecoside.
The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\[C@H]1C=C2[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O</smiles> is a carotenoid that is 6,7'-didehydro-5,5',6,8-tetrahydro-5,8-epoxy-beta,beta-carotene substituted by acetyloxy group at position 3' and hydroxy groups at positions 3 and 5' respectively. Isolated from the fresh water red tide Peridinium bipes, it has been found to inhibit proliferation of human malignant tumor cells, such as GOTO, OST and HeLa cells. It has a role as a metabolite and an antineoplastic agent. It is a carotenoid, an acetate ester, a cyclic ether, a secondary alcohol, a tertiary alcohol and a member of allenes.
The molecule <smiles>CC(=CCC1=C(C=C(C=C1O)/C=C/C2=CC3=C(C(=C2)O)O[C@@]4(CC[C@H](C([C@H]4C3)(C)C)O)C)O)C</smiles> is a stilbenoid that is the 3-deoxy derivative of vedelianin. Isolated from Macaranga alnifolia, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ether, an organic heterotricyclic compound, a member of resorcinols and a stilbenoid. It derives from a vedelianin.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding alpha-D-glucopyranosyl derivative. It derives from an alpha-D-Glcp-(1->2)-beta-D-Galp and an alpha-D-Glcp-(1->3)-beta-D-Galp.
The molecule <smiles>CC(C(C(=O)NC(CS(=O)(=O)O)C(=O)O)N)O</smiles> is a dipeptide resulting from the formal condensation of the carboxy group of threonine with the amino group of cysteic acid. It is a dipeptide and an amino sulfonic acid. It derives from a cysteic acid and a threonine.
The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=O)/C)/C)C</smiles> is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been oxidised to the corresponding aldehyde. It is an apo carotenoid triterpenoid and an enal. It derives from a hydride of a 4,4'-diapolycopene.
The molecule <smiles>[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> is L-guluronic acid. It is a conjugate acid of L-guluronate. It is also related to or classified as guluronic acid.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3CCCCC3)[C@H](C)CO</smiles> is N-[[(8S,9S)-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-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C(=O)C(=O)O)S(=O)(=O)O</smiles> is a carboxyalkanesulfonic acid comprising pyruvic acid with a sulfo group attached at the C-3 position. It has a role as a mouse metabolite. It derives from a pyruvic acid. It is a conjugate acid of a 3-sulfonatopyruvate(2-).
The molecule <smiles>C(CCl)CCl</smiles> is a chloroalkane that is propane in which a hydrogen from each of the terminal methyl groups has been replaced by a chlorine. It has a role as an environmental contaminant and a nematicide. It is a chloroalkane and a chlorohydrocarbon.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)[O-])C)C(=C3C)CCC(=O)[O-])C=C</smiles> is the dicarboxylate anion of protoporphyrin, obtained by deprotonation of both carboxy groups. It is a conjugate base of a protoporphyrin.
The molecule <smiles>C[C@@H]\\1[C@H]2[C@H](CC/C1=C\\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)O)C</smiles> is a tricyclic diterpenoid isolated from several plant species of the genus Erythrophleum. It has a role as a plant metabolite, a cardiotonic drug, a local anaesthetic, an antihypertensive agent, a poison and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a tricyclic diterpenoid, a tertiary amino compound, an enoate ester and an organic hydroxy compound. It derives from a hydride of a podocarpane.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(NN(C3=O)C4=C(C=C(C=C4)Cl)S(=O)(=O)O)C</smiles> is an arenesulfonic acid that is 5-chloro-2-(pyrazol-1-yl)benzene-1-sulfonic acid in which the pyrazole ring is substituted by methyl, 4-(tosyloxy)phenyldiazenyl and hydroxy groups at positions 3, 4, and 5 respctively. The monosodium salt is the biological stain 'Milling yellow 3G'. It has a role as a histological dye. It is an arenesulfonic acid, a member of azobenzenes, a heteroaryl hydroxy compound, a member of pyrazoles, a tosylate ester and a member of monochlorobenzenes. It is a conjugate acid of a Milling yellow 3G(1-).
The molecule <smiles>CCCCC/C=C\\C[C@H](C/C=C/C=C/[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutathionyl alpha-amino group of 11,12-dihydro-(12R)-hydroxyleukotriene C4; major species at pH 7.3. It is a leukotriene anion and a tricarboxylic acid dianion. It is a conjugate base of an 11,12-dihydro-(12R)-hydroxyleukotriene C4.
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)CNC</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCOP(=O)(O)O)CCN</smiles> is a monoalkyl phosphate in which the alkyl group is specified as 6-aminohexyl. It is a monoalkyl phosphate and a primary amino compound.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)N=N2)[C@@H](C)CO</smiles> is 1-[[(8R,9S)-6-[(2S)-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]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1C(C[NH3+])O)O</smiles> is the conjugate acid of octopamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an octopamine.
The molecule <smiles>[H+].C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(NP(=O)([O-])[O-])[O-])O)O)N=C(NC2=O)N.[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the trisodium salt of guanosine 5'-[beta,gamma-imido]triphosphate. It contains a guanosine 5'-[beta,gamma-imido]triphosphate(4-).
The molecule <smiles>C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4</smiles> is a quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a propenamido group at the 6-position, and a 3-morpholinopropoxy group at the 7-position. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinazolines, an organofluorine compound, a member of morpholines and a member of monochlorobenzenes.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is an alpha-D-glucoside that is (27R)-1,27-dihydroxyoctacosan-3-one on which the hydroxyl hydrogen at position 1 has been replaced by an alpha-D-glucosyl residue. It has a role as a marine metabolite. It is an alpha-D-glucoside, a ketone and a monosaccharide derivative.
The molecule <smiles>O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> is the open-chain aldehydo-form of L-iduronic acid. It is a conjugate acid of aldehydo-L-iduronate. It is also related to or classified as L-iduronic acid.
The molecule <smiles>C(C[C@@H]([C@H](C(=O)O)O)C(=O)O)CC(=O)O</smiles> is a tricarboxylic acid that is pimelic acid carrying an additional carboxy substituent at position 3 as well as a hydroxy substituent at position 2 (the 2R,3S-diastereomer). It is a tricarboxylic acid and a secondary alcohol. It is a conjugate acid of a (-)-threo-isodihomocitrate(3-).
The molecule <smiles>CCC(C)/C=C(\\C)/C1=CC2=C(C(O1)OCC)C(=C3C(=C2)C=C(C(=O)C3=O)OC)O</smiles> is an organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by an ethoxy group at position 1, hydroxy group at position 10, a methoxy group at position 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activity against proteases. It has a role as a metabolite and a protease inhibitor. It is a member of isochromenes, an organic heterotricyclic compound, a member of phenols, a member of orthoquinones, a cyclic acetal and an enol ether.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@]23CCC(C[C@H]2C4=CC[C@@H]5[C@]6(CC[C@@H]([C@@]([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)(C)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)O</smiles> is a triterpenoid saponin with quillaic acid as the aglycone species. It is isolated from the roots of Gypsophila oldhamiana and exhibits inhibitory activity against pancreatic lipase. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a pentacyclic triterpenoid, an aldehyde, a carboxylic ester and a triterpenoid saponin. It derives from a quillaic acid. It derives from a hydride of an oleanane.
The molecule <smiles>CC(C)(C)NC(=O)[C@H]1C[NH2+]CCN1</smiles> is the cation resulting from the protonation of the amino group at the 4 position of (R)-N-tert-butylpiperazine-2-carboxamide. It is a conjugate acid of (R)-N-tert-butylpiperazine-2-carboxamide. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>S(SC(N(CC)CC)=S)C(N(CC)CC)=S</smiles> is an organic disulfide that results from the formal oxidative dimerisation of N,N-diethyldithiocarbamic acid.  A multi-enzyme inhibitor that is used in alcohol aversion therapy and also exhibits anticancer properties. It has the role of ferroptosis inducer. It has the role of fungicide. It has the role of EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It has the role of antineoplastic agent. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of angiogenesis inhibitor. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It has the role of apoptosis inducer. It has the role of NF-kappaB inhibitor. It has the role of EC 3.1.1.1 (carboxylesterase) inhibitor. It is also related to or classified as organic disulfide . It is also related to or classified as organosulfur acaricide.
The molecule <smiles>CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3</smiles> is an organotin compound that is the O-acetyl derivative of triphenyltin hydroxide. A fungicide used to control blights on potatoes, leaf spot diseases on sugar beet and anthracnose on beans. It has a role as an antifungal agrochemical. It is an organotin compound and an acetate ester. It derives from a fentin hydroxide.
The molecule <smiles>[H]C(=O)[C@@H](N)Cc1c[nH]cn1</smiles> is an amino aldehyde obtained by partial reduction of the carboxy group of L-histidine. It is also related to or classified as amino aldehyde, imidazoles.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)N=N2)[C@@H](C)CO</smiles> is 3-fluoro-N-[[(8S,9R)-6-[(2S)-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>CCCCCCCCCCC[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid that is the conjugate acid of tetradecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a tetradecasphinganine.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=CN=C4)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) that is the tetraanion of nicotinyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C([C@H]([C@@H](C(=O)CO)O)O)OP(=O)(O)O</smiles> is the D-enantiomer of xylulose 5-phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-xylulose. It is a conjugate acid of a D-xylulose 5-phosphate(2-). It is an enantiomer of a L-xylulose 5-phosphate.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 8Z,11Z,14Z,17Z-eicosapentaenoyl (omega-3-arachidonoyl). It has a role as a metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:4. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.
The molecule <smiles>CCCCCON=O</smiles> is A nitrite ester having n-pentyl as the alkyl group. It has the role of vasodilator agent. It is also related to or classified as nitrite esters.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of phytosphingosine. It is also related to or classified as sphingoid base(1+) .
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 32:3 in which the acyl groups at positions 1 and 2 are tetradecanoyl and (9Z,12Z,15Z)-octadecatrienoyl respectively. It is a phosphatidylcholine 32:3 and a tetradecanoate ester. It derives from an alpha-linolenic acid.
The molecule <smiles>COc1cc(ccc1OC(F)F)-c1ccc(=O)[nH]n1</smiles> is A pyridazinone derivative in which pyridazin-3(2H)-one is substituted at C-6 with a 4-(difluoromethoxy)-3-methoxyphenyl group.  It is a phosphodiesterase inhibitor, selective for PDE3 and 4. It has the role of bronchodilator agent. It has the role of peripheral nervous system drug. It has the role of anti-asthmatic drug. It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.  It is also related to or classified as organofluorine compound . It is also related to or classified as pyridazinone.
The molecule <smiles>CCC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O</smiles> is a beta-bitter acid in which the acyl group is specified as 2-methylbutanoyl. It is a conjugate acid of an adlupulone(1-).
The molecule <smiles>CC1=C(SC(=N1)C(=O)[O-])CCOP(=O)([O-])[O-]</smiles> is the organophosphate oxoanion that is 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate protonated to pH 7.3 It is a conjugate base of a 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate.
The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO</smiles> is 4-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-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>CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C</smiles> is a polypeptide comprising N-decanoyltryptophan, asparagine, aspartic acid, threonine, glycine, ornithine, aspartic acid, D-alanine, aspartic acid, glycine, D-serine, threo-3-methylglutamic acid and 3-anthraniloylalanine (also known as kynurinine) coupled in sequence and lactonised by condensation of the carboxylic acid group of the 3-anthraniloylalanine with the alcohol group of the threonine residue. It has a role as an antibacterial drug, a bacterial metabolite and a member of calcium-dependent antibiotics. It is a lipopeptide, a macrolide, a heterodetic cyclic peptide, a macrocycle and a lipopeptide antibiotic.
The molecule <smiles>C1CCN(CC1)CCC(=O)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2R,3S,4R)-4-(hydroxymethyl)-1-[1-oxo-3-(1-piperidinyl)propyl]-3-phenyl-2-azetidinecarbonitrile. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=CC2=C1C=CC(=O)O2)OS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of umbelliferone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a human urinary metabolite, a human xenobiotic metabolite and a mouse metabolite. It is a conjugate base of an umbelliferone sulfate.
The molecule <smiles>C[N+](C)(C)CCOP(=O)([O-])OCCCCCC(=O)O</smiles> is an ammonium betaine formed by deprotonation of the phosphoric acid group of 6-(O-phosphocholine)hydroxyhexanoic acid. It is an ammonium betaine and a member of phosphocholines. It is a conjugate base of a 6-(O-phosphocholine)oxyhexanoic acid. It is a conjugate acid of a 6-(O-phosphocholine)oxyhexanoate(1-). It is a tautomer of a 6-(O-phosphocholine)oxyhexanoate.
The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5=O)(C)C)C)C)C)(C)CO)O</smiles> is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13, and is substituted by hydroxy groups at the 3beta and 24-positions, and by an oxo group at position 22. It is a pentacyclic triterpenoid and a cyclic ketone. It derives from a hydride of an oleanane.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is anion of delphinidin delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[H][C@]12C=CC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> is morphinone. Its functional parent is morphine. It is also related to or classified as morphinane alkaloid.
The molecule <smiles>C(CCN)C[C@@H](C(=O)O)NC(=O)CCN</smiles> is a dipeptide consisting of beta-alanine and L-lysine units joined by a peptide linkage. It is a tautomer of a beta-alanyl-L-lysine zwitterion.
The molecule <smiles>CSCCCCCCCC(C(=O)O)NO</smiles> is an N-hydroxy-alpha-amino acid having a 8-thianonyl substituent at the 2-position. It derives from a pentahomomethionine. It is a conjugate acid of a N-hydroxypentahomomethioninate.
The molecule <smiles>CC1=C(C=CC2=C1OC(=O)C(=C2[O-])NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)O)O)O</smiles> is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of desmethyldescarbamoylnovobiocin. It is a conjugate base of a desmethyldescarbamoylnovobiocin.
The molecule <smiles>C[Se]C[C@@H](N)C(O)=O</smiles> is A D-alpha-amino acid compound having methylselanylmethyl as the side-chain. It is a conjugate acid of Se-methyl-D-selenocysteinate. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as Se-methylselenocysteine .
The molecule <smiles>C1=CC(=C(C=C1C[C@H](C(=O)O)N)F)O</smiles> is a member of the class of monofluorobenzenes that is D-tyrosine substituted by a fluoro group at position 3. It is a D-tyrosine derivative, a member of monofluorobenzenes and a D-alpha-amino acid.
The molecule <smiles>C1COCCC1C(=O)N2CC3(C2)[C@@H]([C@H](N3CCC(F)(F)F)CO)C4=CC=CC=C4</smiles> is [(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-6-yl]-(4-oxanyl)methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C)[C@H](C)CO</smiles> is (8S,9S)-9-[(dimethylamino)methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-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>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OC[C@@H]3[C@@H]([C@@H]([C@H](C(O3)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-GlcpNAc-(1->6)-D-GalpNAc and an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.