mingxuzhang/ChEBI-Augmented huggingface dataset:
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)CC4CC4</smiles> is N-[(3R,9S,10R)-9-[[cyclopropylmethyl(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@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2</smiles> is A triterpene glycoside that consists of cimigenol attached to a beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranosyl moiety at position 3 via a beta-glycosidic linkage (the 23R,24S stereoisomer). It is isolated from the aerial parts of  Cimicifuga foetida and exhibits significant immunosuppressive effect. It has the role of immunosuppressive agent. It has the role of plant metabolite. Its functional parent is cimigenol. It is also related to or classified as diol . It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as bridged compound, oxacycle, triterpenoid saponin, disaccharide derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C</smiles> is 1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Cr+3]</smiles> is an inorganic nitrate salt consisting of chromium and nitrate in which the ratio of chromium (in the +3 oxidation state) to nitrate is 1:3 It is an inorganic nitrate salt and a chromium coordination entity. It contains a chromium(3+).
The molecule <smiles>O[C@@H](COP(=O)(OCCN)O)CO/C=C\CCCCCCCCCCCCCCCC</smiles> is 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl group is specified as octadec-1-enyl. It is also related to or classified as 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O</smiles> is an amino tetrasaccharide comprising galactose at the reducing end with a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl group attached at the 3-position. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>C1=CC2=C3C(=CC=C4C3=C1C5=C6C4=CC=C7C6=C(C=C5)C(=O)NC7=O)C(=O)NC2=O</smiles> is the 3,4,9,10-tetracarboxylic diimide derivative of perylene. It has a role as a fluorochrome. It is an organic heteropolycyclic compound and a dicarboximide.
The molecule <smiles>CCC(C)\C=C(C)\C=C/C(O)C(C)(O)C(=O)NCC(=O)N\C(=C/C)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2C[C@@H](Cl)CCN2C(=O)[C@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](COC)NC1=O)[C@H](OC)c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1)C(C)C</smiles> is Mirabamide E. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (6R)-6-hydroxyheptanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#1.
The molecule <smiles>C1=C/C=C\C=C/C=C\1</smiles> is an antiaromatic annulene that is cyclooctane having four double bonds at positions 1, 3, 5 and 7. It is also related to or classified as antiaromatic annulene.
The molecule <smiles>CCCCCCCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O</smiles> is A lipopeptide that contains N-methylphenylalanine and lysine as the amino acid residues linked to a octanoyl moiety via an amide linkage (the R,R stereoisomer). It is isolated from the deep sea sponge Aaptos ciliata and exhibits antileishmanial and moderate cytotoxicity towards HeLa cells. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antileishmanial agent. Its functional parent is octanoic acid. It is also related to or classified as caprolactams, lipopeptide.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by deprotonation of the carboxy groups and protonation of the free amino group of gammaGluCys(IAN)Glu. It is a conjugate base of a gammaGluCys(IAN)Gly.
The molecule <smiles>C1=NC2=C(NC1=O)NC(=O)NC2=O</smiles> is a member of the class of pteridines that is pteridine in which the hydrogens at positions 2, 4, and 7 have been replaed by hydroxy groups. It is a member of pteridines and a heteroaryl hydroxy compound.
The molecule <smiles>CC1C(C(C(C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the phosphate OH groups of UDP-rhamnose. It is a conjugate acid of an UDP-rhamnose.
The molecule <smiles>[H][C@]1(O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]5O)[C@H](N)[C@H]4O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A glycoside comprising the linear hexasaccharide derivative  alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN in (1->6)-linkage with myo-inositol. Its functional parent is myo-inositol. It is also related to or classified as glycoside . It is also related to or classified as hexasaccharide derivative.
The molecule <smiles>COc1cc2C=CC3=CC(=O)[C@@]4(O)C[C@@]3(CCN4C)c2cc1OC</smiles> is Cepharatine D. It has the role of metabolite. It is also related to or classified as isoquinoline alkaloid.
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol attached to a beta-D-allopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a metabolite. It is a monosaccharide derivative, a trihydroxyflavone and a glycosyloxyflavone. It derives from a beta-D-allose and a kaempferol.
The molecule <smiles>CN([C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)C(=O)CCCCCCCC=C</smiles> is A lipopeptide that contains N-methylphenylalanine and lysine as the amino acid residues linked to a dec-9-enoyl moiety via an amide linkage (the R,R stereoisomer). It is isolated from the deep sea sponge Aaptos ciliata and exhibits antileishmanial activity. It has the role of metabolite. It has the role of antileishmanial agent. Its functional parent is dec-9-enoic acid. It is also related to or classified as caprolactams, lipopeptide.
The molecule <smiles>CCCCC[C@H]1[C@H](O1)C(/C=C\\C/C=C\\C/C=C\\CCCC(=O)[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 a conjugate base of a 13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid.
The molecule <smiles>[H][C@@]12CCC3=C4C(=O)C[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is A 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholest-8(14)-ene having an additional oxo group at the 15-position. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 15-oxo steroid.
The molecule <smiles>COc1ccc2C=CC3=CC(=O)[C@]4(C[C@@]3(CCN4C)c2c1O)OC</smiles> is Cepharatine C. It has the role of metabolite. It is also related to or classified as isoquinoline alkaloid.
The molecule <smiles>CC1=C(C(=CC=C1)[O-])C(=O)O</smiles> is a hydroxybenzoate that is obtained by removal of a proton from the carboxylic acid group of 6-methylsalicylic acid. It derives from a salicylate. It is a conjugate base of a 6-methylsalicylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O)O</smiles> is a ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid.
The molecule <smiles>[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\c3ccccc3)[C@H]2OC(C)=O)[C@]1(O)[C@@H](C)C(=O)CCC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A steroid saponin isolated from Ornithogalum saundersiae and Galtonia candicans and has been shown to exhibit cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is trans-cinnamic acid. It is also related to or classified as beta-D-glucoside .   It is also related to or classified as acetate ester . It is also related to or classified as cinnamate ester, 17-hydroxy steroid.
The molecule <smiles>FC1=CC2=C(C=C1N1CCNCC1)N(C=C(C(=O)NC1=CC=C(C=C1)C1=NNC(=S)O1)C2=O)C1CC1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid with the primary amino group of 5-(4-aminophenyl)-1,3,4-oxadiazole-2(3H)-thione. It is also related to or classified as secondary carboxamide .   It is also related to or classified as organofluorine compound . It is also related to or classified as quinolone, piperazines, secondary amino compound, tertiary amino compound, cyclopropanes.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC(C(=O)[O-])[NH3+])C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C</smiles> is a peptide anion obtained from N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine. Major structure at pH 7.3 It is a conjugate base of a N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine.
The molecule <smiles>C1CC1CN2CC3(C2)[C@@H]([C@H](N3CC4=CC=C(C=C4)F)CO)C5=CC=CC=C5</smiles> is [(2S,3R)-6-(cyclopropylmethyl)-1-[(4-fluorophenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCC/C=C\\C/C=C\\CCCCCCCC(=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 (9Z,12Z)-heptadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-heptadecadienoyl-CoA(4-).
The molecule <smiles>[H][C@@]12CCC3=C4[C@H](O)C[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is A 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholest-8(14)-ene having an additional hydroxy group at the 15beta-position. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 15beta-hydroxy steroid.
The molecule <smiles>COc1cc2c(C=CC3=CC(=O)[C@@]4(O)C[C@@]23CCN4C)cc1O</smiles> is Cepharatine B. It has the role of metabolite. It is also related to or classified as isoquinoline alkaloid.
The molecule <smiles>CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C</smiles> is an alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils. It has a role as an antioxidant, a nutraceutical, a vitamin, an antiatherogenic agent, an EC 2.7.11.13 (protein kinase C) inhibitor, an anticoagulant, an immunomodulator, an antiviral agent, a micronutrient and an algal metabolite. It is an enantiomer of a (-)-alpha-tocopherol.
The molecule <smiles>[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@]1(O)[C@@H](C)C(=O)CCC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A steroid saponin that is (3beta,16beta,20R)-3,16,17-trihydroxycholest-5-en-22-one attached to a alpha-L-arabinopyranosyl residue at position 16 and a beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides and Galtonia candicans, it exhibits cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as beta-D-glucoside . It is also related to or classified as 17-hydroxy steroid, cholestanoid, steroid saponin.
The molecule <smiles>CCCCCCC(C(=O)O)O</smiles> is a hydroxy fatty acid that is caprylic (octanoic) acid substituted by a hydroxy group at position 2. It derives from an octanoic acid. It is a conjugate acid of a 2-hydroxyoctanoate.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)[NH3+]</smiles> is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of human beta-casomorphin-7. It is the major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a beta-casomorphin-7 (human).
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A melibiose that has beta-configuration at the anomeric hydroxy group. It has the role of epitope. It is also related to or classified as melibiose .
The molecule <smiles>COc1ccc2C=CC3=CC(=O)[C@@]4(O)C[C@@]3(CCN4C)c2c1O</smiles> is Cepharatine A, (rel)-. It has the role of metabolite. It is also related to or classified as phenanthrenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)C(F)(F)F)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-[4-(trifluromethyl)benzyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)O[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O</smiles> is 4-amino-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate. Its functional parent is all-trans-undecaprenol. Its functional parent is 4-amino-4-deoxy-alpha-L-arabinopyranose. It is also related to or classified as polyprenyl glycosyl phosphate.
The molecule <smiles>[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](OC(=O)c4ccc(OC)c(OC)c4)[C@H]3O)[C@H]2OC(C)=O)[C@]1(O)[C@@H](C)C(=O)CCC(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as beta-D-glucoside .   It is also related to or classified as acetate ester . It is also related to or classified as benzoate ester, 17-hydroxy steroid, cholestanoid, steroid saponin.
The molecule <smiles>CCC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C</smiles> is N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3. It is a conjugate base of a heptosyl-(KDO)2-lipid A.
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 a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a N-acetyl-L-amino acid and a N-acyl-L-glutamic acid. It derives from a L-glutamic acid. It is a conjugate acid of a N-acetyl-L-glutamate(1-).
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O</smiles> is A linear amino trisaccharide having beta-D-galactose at the reducing end with a beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl moiety at the 3-position. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=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)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/23:0). It has a role as a mouse metabolite. It derives from a tricosanoic acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\CC(C)C</smiles> is A  3-oxo steroid that is cholestan-3-one having double bonds at positions 1, 4 and 22. It is isolated from the Hainan soft coral Dendronephthya studeri. It has the role of metabolite. It is also related to or classified as 3-oxo-Delta(1) steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as cholestanoid.
The molecule <smiles>CC1=C(C(=C(C=C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCC=C(C)C)/C)/C)C</smiles> is a carotenoid that is 1,2,4-trimethylmenzene in which the hydrogen at position 3 has been replaced by an all-trans-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl group. Found in photosynthetic green bacteria. It has a role as a bacterial metabolite. It is a carotenoid, a member of benzenes and a carotenoid phi-end group.
The molecule <smiles>CC(=O)CNCCCCC(C(=O)O)N</smiles> is a lysine derivative in which the N(epsilon) of the amino acid carries an acetonyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)C(C3)=CC[C@]3([H])[C@]4([H])CC[C@@]4(C)[C@@]3([H])C[C@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5OC(=O)c5cc(OC)c(OC)c(OC)c5)[C@H]3OC(C)=O)[C@]4(O)[C@@H](C)C(=O)CCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is 3,4,5-trimethoxybenzoic acid. It is also related to or classified as beta-D-glucoside .   It is also related to or classified as acetate ester . It is also related to or classified as benzoate ester, 17-hydroxy steroid, cholestanoid, steroid saponin.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid that is cholesta-5,24-diene substituted by a beta-hydroxy group at position 3. It is an intermediate metabolite obtained during the synthesis of cholesterol. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol, a cholestanoid, a C27-steroid and a 3beta-hydroxy-Delta(5)-steroid.
The molecule <smiles>[H][C@]1(O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]5O)[C@H](N)[C@H]4O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A glycoside comprising the linear pentasaccharide alpha-Galp(1->3)-beta-Galf-(1->3)-alpha-Manp-(1->3)-alpha-Manp-(1->4)-alpha-GlcpN in (1->6)-linkage with myo-inositol. Its functional parent is myo-inositol. It is also related to or classified as glycoside . It is also related to or classified as pentasaccharide derivative.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCc4cc(O)ccc4[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A  3-hydroxy steroid that is 19-norcholesta-1,3,5(10)-triene substituted by a hydroxy group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has the role of coral metabolite. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)N)O)O)O</smiles> is a 2-deoxy-alpha-D-glucoside having an inosityl group attached at the 1-position. It derives from a myo-inositol. It is a conjugate base of a 1D-myo-inositol 2-ammonio-2-deoxy-alpha-D-glucopyranoside.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)C(C3)=CC[C@]3([H])[C@]4([H])CC[C@@]4(C)[C@@]3([H])C[C@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5OC(=O)c5ccc(OC)c(OC)c5)[C@H]3OC(C)=O)[C@]4(O)[C@@H](C)C(=O)CCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is 3,4-dimethoxybenzoic acid. It is also related to or classified as beta-D-glucoside .   It is also related to or classified as acetate ester . It is also related to or classified as benzoate ester, 17-hydroxy steroid, cholestanoid, steroid saponin.
The molecule <smiles>COCC(=O)NC[C@@H]1[C@H]([C@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is N-[[(2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A linear amino trisaccharide consisting of N-acetyl-beta-D-glucosamine at the reducing end having a beta-D-galactosyl-(1->4)-beta-D-glucosyl group attached at the 6-position. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.