mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H](O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O</smiles> is A polyketide isolated from the bark of Asimina triloba. It has been shown to exhibit  cytotoxicity in the NCI human tumor cell line screen. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as polyketide .  It is also related to or classified as butenolide . It is also related to or classified as triol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked at the 6-position to the mannose residue and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is Man-1-6-Ins-1-P-Cer(d18:0/26:0). It is also related to or classified as inositol phosphomannosylinositol-1-phosphodihydroceramide .
The molecule <smiles>S(O)(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C</smiles> is taurodeoxycholic acid-d4.  It is also related to or classified as taurodeoxycholic acid . It is also related to or classified as deuterated compound.
The molecule <smiles>O[C@H]1C([C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(O)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1([2H])[2H])C)[H])([2H])[2H]</smiles> is lithocholic acid-2,2,4,4-d4. It is also related to or classified as lithocholic acid . It is also related to or classified as deuterated compound.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#20-CoA; major species at pH 7.3. It is a conjugate base of an oscr#20-CoA.
The molecule <smiles>CCc1c(C)c2c([C@@H](C)C[C@@]2(C)O)c(C)c1C1=C\C(C(=O)N1)=C1\C=C(NC1=O)c1c(C)c2[C@H](C)C[C@](C)(O)c2c(C)c1CC</smiles> is A  gamma-lactam that is an unusual red pigment isolated from the marine sponge Trikentrion laeve. It has been shown to exhibit anti-HIV1 activity. It has the role of anti-HIV-1 agent. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as pyrroline . 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 gamma-lactam.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue and a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C24 very-long-chain fatty acid. Its functional parent is Man-1-6-Ins-1-P-Cer(d20:0/24:0). It is also related to or classified as inositol phosphomannosylinositol-1-phospho-C20-dihydroceramide .
The molecule <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@]([C@@H]1O)(C([C@](O)(C(C4)([2H])[2H])[2H])([2H])[2H])[H])C)[H])C)[H])[H]</smiles> is alpha-muricholic acid-d5.  It is also related to or classified as alpha-muricholic acid . It is also related to or classified as deuterated compound.
The molecule <smiles>OC1[C@]2(C(C3C([C@@]4(C(CC3O)C(C(O)C(C4)([2H])[2H])([2H])[2H])C)C1)CCC2C(CCC(=O)NCC(O)=O)C)C</smiles> is glycocholic acid-d4. It is also related to or classified as glycocholic acid . It is also related to or classified as deuterated compound.
The molecule <smiles>C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-].[Mg+2]</smiles> is a magnesium salt that is the monomagnesium salt of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator. It contains an EDTA(2-).
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (20R)-20-hydroxyhenicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (20R)-20-hydroxyhenicosanoic acid. It is a conjugate acid of an ascr#38(1-).
The molecule <smiles>Oc1ccc2oc3c(O)cccc3c(=O)c2c1O</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted bybhydroxy groups at positions 1, 2 and 5. It is isolated from Garcinia subelliptica. It has the role of metabolite. It is also related to or classified as polyphenol, xanthones.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide 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. Its functional parent is Ins-1-P-Cer(t20:0/2,3-OH-24:0). It is also related to or classified as Man-1-6-Ins-1-P-Cer(t20:0) .
The molecule <smiles>CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from deprotonation of the carboxy group of N-acetyl-D-glucosaminic acid; major species at pH 7.3. Its functional parent is D-gluconate. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)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)O)O)O[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[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O)O</smiles> is an amino oligosaccharide (dodecasaccharide) consisting of two tetrasaccharide units, each consisting of two beta-D-galactose residues, one N-acetyl-beta-D-glucosamine residue and one alpha-L-mannose residue linked in sequence (1->4), (1->4) and (1->2), linked (1->2) and (1->6) to the mannose residue of an amino trisaccharide comprising beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4). It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(C)=CCc1c(O)c2OC(C)(C)C=Cc2cc1[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3', prenyl groups at positions 8 and 2' and a gem-dimethyl pyran ring fused across positions 4' and 5'. Isolated from Dendrolobium lanceolatum, it exhibits antimalarial activity. It has the role of metabolite. It has the role of antimalarial. Its functional parent is (2S)-flavanone. It is also related to or classified as trihydroxyflavanone, extended flavonoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is Ins-1-P-Cer(t18:0/2-OH-26:0). It is a conjugate acid of Man-1-6-Ins-1-P-Cer(t18:0/2-OH-26:0)(1-). It is also related to or classified as mannosylinositol phosphophytoceramide .
The molecule <smiles>CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2</smiles> is a 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one in which the C=N double bond has Z configuration. It has a role as an insecticide and a member of homopteran inhibitor of chitin biosynthesis.
The molecule <smiles>COc1ccc(cc1O)-c1cc(=O)c2c(O)c(O)c(OC)c(OC)c2o1</smiles> is A  trihydroxyflavone that is 5,6,3'-trihydroxyflavone further substituted by methoxy groups at positions 7, 8 and 4'. Isolated from Crinum latifolium, it exhibits inhibitory effect on the tube-like formation of human umbilical vein endothelial cells (HUVECs). It has the role of metabolite. It is also related to or classified as trihydroxyflavone, trimethoxyflavone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. Its functional parent is Ins-1-P-Cer(t20:0/2-OH-24:0). It is also related to or classified as Man-1-6-Ins-1-P-Cer(t20:0) .
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is A galactosamine phosphate that is N-acetyl-D-galactosamine substituted at position 1 by a monophosphate group. Its functional parent is D-galactosamine. It is a conjugate acid of N-acetyl-D-galactosamine 6-phosphate(2-). It is also related to or classified as galactosamine phosphate.
The molecule <smiles>CC(C=O)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1</smiles> is 5-(1-oxopropan-2-yl)isolongifol-5-ene. It has the role of fragrance. It is also related to or classified as isolongifolane sesquiterpenoid.
The molecule <smiles>CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C</smiles> is a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have S configuration. It has a role as an expectorant. It is an enantiomer of a (R)-(+)-verbenone.
The molecule <smiles>COc1c(C)c(O)c(C)c(O)c1C(=O)\C=C\c1ccccc1O</smiles> is A member of the class of chalcones that is 3',5'-dimethylchalcone substituted by hydroxy groups at positions 2, 2' and 4' and a methoxy group at position 6'. Isolated from Psorothamnus polydenius, it exhibits antiparasitic activity. It has the role of metabolite. It has the role of trypanocidal drug. It has the role of antileishmanial agent. It is also related to or classified as chalcones . It is also related to or classified as monomethoxybenzene, polyphenol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having a hexaacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very long chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is Ins-1-P-Cer(t18:0/26:0). It is a conjugate acid of Man-1-6-Ins-1-P-Cer(t18:0/26:0)(1-). It is also related to or classified as mannosylinositol phosphophytoceramide .
The molecule <smiles>[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is the open-chain form of N-acetyl-D-glucosamine. It has the role of human metabolite. It is also related to or classified as N-acetylglucosamine.
The molecule <smiles>COC1=C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)C5=CC=C(C=C5)O</smiles> is a glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a disaccharide derivative, a glycosyloxyflavone, a dihydroxyflavone and a monomethoxyflavone.
The molecule <smiles>COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c(CC=C(C)C)c1O</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3', a methoxy group at position 4' and prenyl groups at positions 8 and 2'. Isolated from Dendrolobium lanceolatum, it exhibits cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is (2S)-flavanone. It is also related to or classified as 4'-methoxyflavanones . It is also related to or classified as monomethoxyflavanone, trihydroxyflavanone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C24 very long chain fatty acid. Its functional parent is Ins-1-P-Cer(t20:0/24:0). It is also related to or classified as Man-1-6-Ins-1-P-Cer(t20:0) . It is also related to or classified as mannosylinositol phosphophytoceramide .
The molecule <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C([C@H](O)C(C4)([2H])[2H])([2H])[2H])[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NCC(O)=O)C)[H])[H])C</smiles> is glycodeoxycholic acid-2,2,4,4-d4. It is also related to or classified as glycodeoxycholic acid . It is also related to or classified as deuterated compound.
The molecule <smiles>CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)O)[O-]</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of Delta(9)-tetrahydrocannabinolic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a Delta(9)-tetrahydrocannabinolic acid.
The molecule <smiles>CC(=CCC1=C(C=C(C(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)OC)C</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 6', a methoxy group at position 4' and a prenyl group at position 3'. It has a role as a plant metabolite and a bone density conservation agent. It is an aromatic ether, a member of chalcones and a polyphenol. It derives from a trans-chalcone. It is a conjugate acid of a xanthogalenol(1-).
The molecule <smiles>CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O</smiles> is A member of the class of  7-hydroxyisoflavones that is genistein substituted by prenyl groups at positions 6 and 8. It has been isolated from Derris scandens and Glycyrrhiza uralensis. It has the role of antibacterial agent. It has the role of plant metabolite. Its functional parent is genistein. It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 sphinganine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is Ins-1-P-Cer(d18:0/2-OH-26:0). It is a conjugate acid of Man-1-6-Ins-1-P-Cer(d18:0/2-OH-26:0)(1-). It is also related to or classified as Man-1-6-Ins-1-P-Cer(d18:0) .
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N)O</smiles> is a dipeptide composed of two L-threonine units joined by a peptide linkage. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-threonine.
The molecule <smiles>COC1CC(=O)Nc2c(O)c(CC\C=C(C)/C(O)C(C)C(C\C=C\C=C\C=C\1)OC(=O)C(C)NC(=O)C1CCCCC1)cc(O)c2SC</smiles> is A 21-membered macrocycle isolated from the fermentation broth of Streptomyces sp.AC654. It exhibits antineoplastic activity. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It is also related to or classified as hydroquinones . It is also related to or classified as lactam . It is also related to or classified as ether . It is also related to or classified as carboxylic ester . It is also related to or classified as secondary alcohol .  It is also related to or classified as macrocycle . It is also related to or classified as aryl sulfide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. Its functional parent is Ins-1-P-Cer(d20:0/2-OH-24:0). It is also related to or classified as Man-1-6-Ins-1-P-Cer(d20:0) .
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is an N-acyl-D-glucosamine 6-phosphate that is the  N-acetyl derivative of D-glucosamine 6-phosphate. It is a component of the aminosugar metabolism. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is D-glucosamine. It is a conjugate acid of N-acetyl-D-glucosamine 6-phosphate(2-). It is also related to or classified as N-acyl-D-glucosamine 6-phosphate .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=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 (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA(4-).
The molecule <smiles>C\C=C\C=C\C(=O)C1=C(O)[C@@]2(C)[C@H]3C(C(=O)\C=C\C=C\C)=C(O)[C@@]4(C)[C@@H]1[C@@]1(C)O[C@]4(O)[C@]3(C)O[C@@]21O</smiles> is an organic heterotetracyclic compound found in Trichoderma longibrachiatum and Penicillium chrysogenum. It has the role of antineoplastic agent. It has the role of Penicillium metabolite.   It is also related to or classified as enone . It is also related to or classified as cyclic ether, organic heterotetracyclic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is Ins-1-P-Cer(d18:0/26:0). It is also related to or classified as Man-1-6-Ins-1-P-Cer(d18:0) .
The molecule <smiles>CN(C)CC(O)=O</smiles> is an N-methylglycine that is glycine carrying two N-methyl substituents. It has the role of mouse metabolite. It has the role of human metabolite. It has the role of Daphnia magna metabolite. It is also related to or classified as N-methyl-amino acid, N-methylglycines.
The molecule <smiles>C/C/1=C\\CC(/C=C/C(=O)/C(=C/CC1)/C)(C)C</smiles> is a sesquiterpenoid and cyclic ketone that is (1E,4E,8E)-alpha-humulene which is substituted by an oxo group at the carbon atom attached to two double bonds. It is obtained by steam distillation from a type of edible ginger, Zingiber zerumbet Smith, grown particularly in southeast Asia. It has a role as an anti-inflammatory agent, a plant metabolite and a glioma-associated oncogene inhibitor. It is a sesquiterpenoid and a cyclic ketone. It derives from a hydride of an alpha-humulene.
The molecule <smiles>CCCCCCCCCC1=COC2(CC(C(O)=O)C(CC(O)=O)(O2)C(O)=O)C1=O</smiles> is an  oxaspiro compound that is 1,6-dioxaspiro[4.4]non-2-en-4-one substituted by a carboxymethyl group at position 2, carboxy groups at positions 2 and 3, an oxo group at position 9 and a nonyl group at position 8. Isolated from the culture broth of the fungus Talaromyces trachyspermus, it exhibits inhibitory activity against the enzyme heparanase. It has the role of EC 3.2.1.166 (heparanase) inhibitor. It has the role of fungal metabolite. It is also related to or classified as tricarboxylic acid, oxaspiro compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. Its functional parent is Ins-1-P-Cer(d20:0/24:0). It is also related to or classified as Man-1-6-Ins-1-P-Cer(d20:0) .
The molecule <smiles>CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-]</smiles> is a methylcatechol that is 3-nitrocatechol carrying a methyl substituent at position 5. It is a nitrotoluene and a methylcatechol.
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@@]5([H])CC(=O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2</smiles> is A steroid saponin that is (5alpha,6alpha,22R,25S)-6,22,26-trihydroxyfurostan-3-one in which the hydroxy group at position 6 has been converted into the beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnoside derivative, while that at position 26 has been converted to its beta-D-glucoside. Torvoside H is a natural product found in the fruit of Solanum torvum which shows antiviral activity against herpes simplex virus type 1. It has the role of antiviral agent. It has the role of metabolite. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as pentacyclic triterpenoid, cyclic hemiketal, steroid saponin, disaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is an inositol phosphoceramide compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. It is also related to or classified as inositol phosphoceramide .
The molecule <smiles>CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a monosaccharide derivative that is beta-D-glucopyranose in which the hydroxy group at position 1 is substituted by a [(2S)-2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-9-yl]oxy group. It is a natural product found in several plant species including Ruta graveolens and Citropsis articulata. It has a role as a plant metabolite, an antiplasmodial drug and an antibacterial agent. It is a beta-D-glucoside, a monosaccharide derivative and a member of psoralens.
The molecule <smiles>[K+].COc1ccc2OC[C@H]([C@H](OS([O-])(=O)=O)c2c1)c1cc(\C=C\C(O)=O)cc(OC)c1O</smiles> is an  organic potassium salt of torvanol A hydrogen sulfate. Isolated from the fruits of Solanum torvum, it exhibits antiviral activity against herpes simplex virus type 1. It has the role of anti-HSV-1 agent. It has the role of plant metabolite. It is also related to or classified as organic potassium salt.