mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC[N+](CC)(CC)CC.[Cl-]</smiles> is a quarternary ammonium chloride salt in which the cation has four ethyl substituents around the central nitrogen. It has a role as a potassium channel blocker. It is a quaternary ammonium salt and an organic chloride salt. It contains a tetraethylammonium.
The molecule <smiles>CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12</smiles> is A  pentacyclic triterpenoid that is lupa-1,20(29)-diene substituted by an oxo group at position 3. It has been isolated from Breynia fruticosa. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>CC(C)CCCCCCCCCCCCCCCC=C</smiles> is a branched C20 alkene consisting of a 19-carbon chain with a double bond between C-1 and C-2 and a methyl group at C-18.
The molecule <smiles>CCCCCCCCCCCCOCC(=O)COP(=O)(O)O</smiles> is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as dodecyl It is a conjugate acid of a 1-dodecylglycerone 3-phosphate(2-).
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide derivative that is alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the beta-D-GlcNAc residue carries an alpha-L-Fuc residue via a (1->3) linkage and the the D-GlcNAc residue at the reducing end carries two alpha-L-Fuc residues via (1->3) and (1->6) linkages. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)CC[C@@H](CC)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A  steroid saponin that is  sitosterol attached to a 6-O-hexadecanoyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Breynia fruticosa. It has the role of plant metabolite. Its functional parent is hexadecanoic acid. Its functional parent is sitosterol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as fatty acid ester . It is also related to or classified as steroid saponin, monosaccharide derivative.
The molecule <smiles>CCC/C=C\\C=C/CCCCCCCCC(=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 a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (10E,12Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10E,12Z)-hexadecadienoyl-CoA.
The molecule <smiles>CC\C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@@]2(O1)[C@@H](O)[C@](NC2=O)(OC)C(=O)c1ccccc1</smiles> is A spirocyclic that is 1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione bearing 1,2-dihydroxyhex-3-en-1-yl, methyl, methoxy, benzoyl and hydroxy substituents at positions 2, 3, 8, 8 and 9 respectively. It has the role of metabolite. It is also related to or classified as lactam . It is also related to or classified as azaspiro compound, oxaspiro compound.
The molecule <smiles>CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C</smiles> is A 3beta-hydroxy steroid that is  sitosterol substituted by an additional alpha-hydroxy group at position 7. It has been isolated from the roots of Breynia fruticosa. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is sitosterol. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 7alpha-hydroxy steroid .
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@]6([C@H](C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C)CCC(=O)O)C(=C3C)CCC(=O)OC)C=C</smiles> is the 2(1),2(2),13-trimethyl ester of (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is a beta-substituted porphyrin, a carboxylic acid and a methyl ester. It derives from a (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is an enantiomer of a (2R,2(1)S)8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid.
The molecule <smiles>CC(C)=CCC1=C(C(=O)C(O)=C(C1=O)c1c([nH]c2ccccc12)C(C)(C)C=C)c1c[nH]c2ccccc12</smiles> is A bisindole alkaloid that is quinone bearing a hydroxy substituent at position 2, a 3,3-dimethylallyl group at position 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a 1,1-dimethylallyl group at position 2. It has the role of antineoplastic agent.  It is also related to or classified as monohydroxy-1,4-benzoquinones . It is also related to or classified as bisindole alkaloid.
The molecule <smiles>CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C</smiles> is A  3beta-hydroxy steroid that is  stigmastane substituted by hydroxy groups at positions 3, 5 and 6 (the 3beta,5alpha,6beta stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has the role of metabolite. It has the role of plant metabolite.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as triol, 6beta-hydroxy steroid, 5alpha-hydroxy steroid.
The molecule <smiles>COC(=O)[C@]1(CO[C@]2([C@@H]1CCNC2)C=C)C3=C(C4=CC=CC=C4N3)C=O</smiles> is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a delta-amino acid.
The molecule <smiles>CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@@]34C)C(C)(C)[C@H](O)[C@H]5C(O)=O)[C@@H]12)C(O)=O</smiles> is A steroid acid isolated from the roots of Breynia fruticosa.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as dicarboxylic acid, steroid acid.
The molecule <smiles>CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C)O</smiles> is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17-hydroxypregnenolone 3-sulfate. It is a conjugate base of a 17-hydroxypregnenolone 3-sulfate.
The molecule <smiles>[NH3+]CCC[C@H]([NH3+])C(O)=O</smiles> is the L-enantiomer of ornithinium(2+). It has the role of human metabolite. It is a conjugate acid of L-ornithinium(1+). It is also related to or classified as ornithinium(2+) .
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c(n(CC=C(C)C)c4cc(OC)ccc34)[C@]([H])(C=C(C)C)N1C2=O</smiles> is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi via a tryptophan-proline diketopiperazine intermediate. It has the role of mycotoxin. It is also related to or classified as organic heteropentacyclic compound, indole alkaloid.
The molecule <smiles>CC(C)N(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3)C(=O)COC</smiles> is N-[[(2R,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxy-N-propan-2-ylacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C=O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O</smiles> is A steroid acid isolated from the roots of Breynia fruticosa. It has the role of plant metabolite.   It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as steroid aldehyde, hydroxy monocarboxylic acid, steroid acid.
The molecule <smiles>CCCCCCCCC/C=C/[C@H]([C@H](CO)N)O</smiles> is a sphingoid that is the C14-analogue of sphingosine. It is a sphingoid and an aminodiol. It is a conjugate base of a tetradecasphingosine(1+).
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC2=O</smiles> is A pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione bearing an indol-3-ylmethyl substituent at position 3 (the 3S,8aS-diastereomer, obtained by formal cyclocondensation of L-tryptophan and L-proline). It has the role of metabolite.  It is also related to or classified as dipeptide . It is also related to or classified as indoles, pyrrolopyrazine.
The molecule <smiles>N[C@@H](CS(O)(=O)=O)C(O)=O</smiles> is the L-enantiomer of cysteic acid. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of L-cysteate(1-). It is also related to or classified as cysteic acid . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-cysteine derivative, L-alanine derivative, amino sulfonic acid.
The molecule <smiles>C\C=C(\CC[C@H]([C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O)C(S)=O)C(C)C</smiles> is A steroid saponin that is 4-methylstigmasta-7,24(28)-diene-21-thioic S-acid attached to an alpha-L-quinovopyranosyloxy group at position 3 (the 3beta,4alpha,5alpha,24Z stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as monothiocarboxylic acid, steroid acid, steroid saponin, deoxyglucose derivative, monosaccharide derivative.
The molecule <smiles>CC(=O)OC1=CC2=C(S1)CC[NH+](C2)[C@H](C3=CC=CC=C3F)C(=O)C4CC4</smiles> is an organic cation resulting from the protonation of the amino group of (R)-prasugrel. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-prasugrel. It is an enantiomer of a (S)-prasugrel(1+).
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an alpha-D-GalpNAc-(1->4)-D-GlcpNAc in which the reducing end anomeric centre has beta-configuration. It is also related to or classified as alpha-D-GalpNAc-(1->4)-D-GlcpNAc .
The molecule <smiles>C(CCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO)CC</smiles> is A HPETE that consists of (5Z,8Z,11Z,13E)-icosatetraenoic acid in which the hydroperoxy group is located at position 15. It has the role of human xenobiotic metabolite. It is a conjugate acid of 15-HPETE(1-). It is also related to or classified as HPETE.
The molecule <smiles>CC(C)C(=C)CC[C@H]([C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(S)=O</smiles> is A steroid saponin that is ergosta-7,24(28)-diene-21-thioic S-acid attached to an acetyloxy group at position 2, an alpha-L-quinovopyranosyloxy group at position 3 and a methyl group at position 4 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has the role of plant metabolite.  It is also related to or classified as acetate ester . It is also related to or classified as monothiocarboxylic acid, steroid ester, steroid acid, steroid saponin, deoxyglucose derivative, monosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC2=CC=CC=C2)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 25-phenylpentacosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an alpha-D-Galp-(1->3)-D-GalpNAc in which the anomeric centre at the reducing end has beta-configuration. It is also related to or classified as alpha-D-Galp-(1->3)-D-GalpNAc . It is also related to or classified as D-Galp-(1->3)-D-GalpNAc .
The molecule <smiles>CC(C)C(=C)CC[C@H]([C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(O)=O</smiles> is A steroid saponin that is 4-methylergosta-7,24(28)-dien-21-oic acid attached to an acetyloxy group at position 2, and a alpha-L-rhamnopyranosyloxy group at position 3 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has the role of plant metabolite. Its functional parent is alpha-L-rhamnopyranose.  It is also related to or classified as acetate ester . It is also related to or classified as monocarboxylic acid, steroid ester, steroid acid, steroid saponin, deoxymannose derivative.
The molecule <smiles>CC(C)[C@@]1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)[O-])C</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazapyr. It is a conjugate base of a (R)-imazapyr. It is an enantiomer of a (S)-imazapyr(1-).
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as octanoyl. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine . It is also related to or classified as octanoate ester .
The molecule <smiles>CCCCCC(O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is A tetrahydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1-hydroxyhexyl substituent at position 2. It has the role of fungal metabolite. It is also related to or classified as polyketide . It is also related to or classified as tetrahydroxyanthraquinone.
The molecule <smiles>C1C2(CN1CC3=CC=CC=N3)[C@@H]([C@@H](N2CC4=CN=CN=C4)CO)C5=CC=CC=C5</smiles> is [(2R,3R)-3-phenyl-6-(2-pyridinylmethyl)-1-(5-pyrimidinylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)C(=C)CC[C@H]([C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(O)=O</smiles> is A steroid saponin that is 4-methylergosta-7,24(28)-dien-21-oic acid attached to an acetyloxy group at position 2, and a alpha-L-quinovopyranosyloxy group at position 3 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has the role of plant metabolite.  It is also related to or classified as acetate ester . It is also related to or classified as monocarboxylic acid, steroid ester, steroid acid, steroid saponin, deoxyglucose derivative, monosaccharide derivative.
The molecule <smiles>C[C@H](CC[C@@]1(CC[C@@]2(C(=C1)C=C[C@H]3[C@]2(CC[C@@H]4[C@@]3(C[C@H]([C@H]([C@@]4(C)CO)O)O)C)C)C)C(=O)O)C(=O)C</smiles> is a tetracyclic triterpenoid of the 8,19-seco-ursane-type skeleton isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a methyl ketone, a tetracyclic triterpenoid, a triol and an oxo monocarboxylic acid.
The molecule <smiles>CCNC[C@H]1[C@@H]([C@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> is (2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>Cc1cc(O)cc(Oc2cc(C)cc(O)c2O)c1</smiles> is A catechol that is 5-methylbenzene-1,2-diol bearing a 3-hydroxy-5-methylphenoxy substituent at position 3. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antimalarial. It has the role of antimycobacterial drug. It has the role of anti-HSV-1 agent. Its functional parent is diphenyl ether. It is also related to or classified as catechols . It is also related to or classified as aromatic ether.
The molecule <smiles>CC(C)C(=C)CC[C@H]([C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(O)=O</smiles> is A steroid saponin that is ergosta-7,24(28)-diene substituted by a hydroxy group at position 2, a methyl group at position 4, a carboxy group at position 21 and a alpha-L-quinovopyranosyloxy group at position 3 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has the role of plant metabolite. It is also related to or classified as monocarboxylic acid, steroid acid, steroid saponin, deoxyglucose derivative, monosaccharide derivative.
The molecule <smiles>C1=CC(=O)C(=O)C=C1CCN</smiles> is a member of the class of 1,2-benzoquinones that is 1,2-benzoquinone in which a hydrogen at para to one of the oxo groups has been replaced by a 2-aminoethyl group. It has a role as a metabolite. It is a primary amino compound and a member of 1,2-benzoquinones. It derives from a 1,2-benzoquinone.
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-42477. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1nc2c(nc(N)nc2=O)[nH]c1C</smiles> is the organophosphate oxoanion and tricarboxylic acid trianion formed from sarcinapterin by loss of a proton from the phospho group and from each of the three carboxy groups; major microspecies present at pH 7.3. It is also related to or classified as tricarboxylic acid trianion, organophosphate oxoanion.
The molecule <smiles>CC(C)C(=C)CC[C@H]([C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(O)=O</smiles> is A steroid acid that is ergosta-7,24(28)-dien-21-oic acid substituted by hydroxy groups at positions 2 and 3 and a methyl group at position 5 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has the role of plant metabolite.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as monocarboxylic acid, steroid acid.
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)CO)O[C@H]7[C@H]([C@H](O[C@H]([C@@H]7O)O[C@@H]8[C@H](OC([C@@H]([C@H]8O)NC(=O)C)O)CO)CO)O)NC(=O)C)O)O)O</smiles> is a glucosamine oligosaccharide comprising N-acetyl-alpha-neuraminosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-beta-D-glucosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-3-O-(alpha-L-fucosyl)-beta-D-glucosyl, beta-D-galactosyl, and 2-acetamido-2-deoxy-D-glucose joined together in sequence by (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4) glycosidic linkages, respectively. It is a carbohydrate acid derivative, a galactosamine oligosaccharide and a glucosamine oligosaccharide. It is a conjugate acid of an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-).
The molecule <smiles>C([C@H]1[C@@H]([C@H](C(=O)O1)O)O)OP(=O)(O)O</smiles> is a aldonolactone phosphate that is L-arabino-1,4-lactone carrying a single phospho substituent at position 5. It is a gamma-lactone and an aldonolactone phosphate. It derives from a L-arabinono-1,4-lactone. It is a conjugate acid of a L-arabino-1,4-lactone-5-phosphate(2-).
The molecule <smiles>CC(C)=CCOc1c(C)cc2oc3c(CC=C(C)C)ccc(O)c3c(=O)c2c1CO</smiles> is A xanthone that is xanthen-9-one bearing hydroxymethyl, 3,3-dimethylallyloxy, methyl, 3,3-dimethylallyl and hydroxy groups at positions 1, 2, 3, 5 and 8 respectively. A secondary metabolite produced by Aspergillus nidulans. It has the role of metabolite. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, xanthones.
The molecule <smiles>CC(C)C(=C)CC[C@@H](CO)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C</smiles> is A  3beta-hydroxy steroid that is 4-methylergosta-7,24(28)-dien-3-ol substituted by additional hydroxy groups at positions 2 and 21 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa and exhibits cytotoxic activity against human cancer cell lines. It has the role of antineoplastic agent. It has the role of plant metabolite.   It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as triol, 21-hydroxy steroid.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CN)O</smiles> is a fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
The molecule <smiles>S1[C@@]23N(C(=O)[C@@]45S[C@H]6CC([C@@H]([C@H](N4C2=O)[C@H]6O)C5)=O)[C@H]7[C@@H](C3)C([C@@H]1[C@H](OC)[C@@H]7O)=O</smiles> is Amphiepicoccin H. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCC(C)CCCCCCCCCCCCCCC=C</smiles> is A branched C20 alkene consisting of a 19-carbon chain with a double bond between C-1 and C-2 and a methyl group at C-17. It is also related to or classified as alkene .
The molecule <smiles>C[C@H]1CC(C)(C)[C@]23CC[C@]4(C)[C@]5(CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@@]46C(=O)O5)C(O)=O)C(C)=C)[C@]12O3</smiles> is A triterpenoid of the nor-ceanothane-type isolated from the roots of Breynia fruticosa and has been shown to exhibit cytotoxicity against human cancer cell lines. It has the role of antineoplastic agent. It has the role of plant metabolite.  It is also related to or classified as epoxide . It is also related to or classified as triterpenoid . It is also related to or classified as monocarboxylic acid, terpene lactone, organic heteroheptacyclic compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CC[C@H]35</smiles> is a 3-phenylpropionate ester. It has a role as an anabolic agent and an androgen. It derives from a nandrolone.
The molecule <smiles>CSCCCC(C(C(=O)O)O)C(=O)O</smiles> is a 3-(omega-methylthio)alkylmalic acid in which the 3-alkyl group is specified as 3-(methylthio)propyl. It is a conjugate acid of a 3-(3-methylthio)propylmalate(2-).
The molecule <smiles>CC(C)CCCCCCCCCCCCCCCC=C</smiles> is A branched C20 alkene consisting of a 19-carbon chain with a double bond between C-1 and C-2 and a methyl group at C-18. It is also related to or classified as alkene .
The molecule <smiles>CC(C)=CCCC1(C)Oc2c(CC=C(C)C)cc(cc2C=C1)C(O)=O</smiles> is Gaudichaudianic acid, (-rac). It has the role of metabolite. It is also related to or classified as 1-benzopyran.
The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCC5</smiles> is (6R,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O</smiles> is a a galloyl beta-D-glucose compound having a galloyl group at the 6-position. Isolated from the leaves of Sapium sebiferum, it exhibits antihypertensive activity. It has a role as a metabolite and an antihypertensive agent. It is a gallate ester and a galloyl beta-D-glucose.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CN4CCOCC4</smiles> is (6R,7S,8R)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.