mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1C(CCC=2C1=C(C(=C(C2)O[C@@H]3O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]3O)O)C)C)(CCC(=O)O)C</smiles> is A member of the class of chromanes that is gamma-CEHC in which the phenolic hydrogen is replaced by a beta-glucuronosyl residue. It has the role of human metabolite. Its functional parent is gamma-CEHC. It is a conjugate acid of gamma-CEHC beta-glucuronide anion. It is also related to or classified as beta-D-glucosiduronic acid, chromanes, dicarboxylic acid.
The molecule <smiles>C[C@](O)(CCCCCCCCCCCCc1ccccc1)C[C@@]1(C)OC(=O)C[C@H]1O</smiles> is A butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradecyl group at position 5 and a methyl group at position 5 (the 4R,5R stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has the role of metabolite.  It is also related to or classified as diol . It is also related to or classified as butan-4-olide.
The molecule <smiles>C1CN=C(N1)CC2=CC=CC=C2</smiles> is a member of the class of imidazoles that is 4,5-dihydro-1H-imidazole substituted by a benzyl group. It has a role as an alpha-adrenergic antagonist, an antihypertensive agent and a vasodilator agent.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CC4=CC=CC=C4</smiles> is (6S,7S,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@]1(OC(=O)C(C)=C[C@H]1O)[C@@H](C)[C@@]1([H])C[C@@H](OC(C)=O)[C@@]2(C)C3=C(CC[C@]12C)C=C1C=CC(=O)OC(C)(C)[C@]1([H])CC3</smiles> is A tetracyclic triterpenoid that is A,B-dihomo-19-nor-4-oxalanosta-1,8,19,24-tetraen-26,22-olide substituted by an acetoxy group at position 15, a hydroxy group at position 23 and an oxo group at position 3 (the 22S, 23R stereoisomer). It is isolated from the fruiting bodies of the Vietnamese mushroom Ganoderma colossum and displays inhibitory activity towards the enzyme HIV protease. It has the role of metabolite. It has the role of HIV protease inhibitor. It is also related to or classified as delta-lactone .  It is also related to or classified as secondary alcohol . It is also related to or classified as acetate ester . It is also related to or classified as tetracyclic triterpenoid, epsilon-lactone.
The molecule <smiles>C1C[NH+](CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)C(=O)O</smiles> is an organic cation that is the conjugate acid of carmoxirole, arising from protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a carmoxirole.
The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=N)C=C2)C3=CC=C(C=C3)N(C)C.Cl</smiles> is a hydrochloride obtained by combining Methyl violet 2B free base with one equivalent of hydrochloric acid. Used in Gram's stain for the demonstration and primary classification of bacteria as well as to demonstrate amyloid. It has a role as a fluorochrome, a histological dye, an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antineoplastic agent and a mutagen. It contains a Methyl violet 2B(1+).
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)C)O)O</smiles> is a monosaccharide derivative that is the 2-O-acetyl derivative of alpha-L-rhamnose. It is an O-acyl carbohydrate and a monosaccharide derivative. It derives from an alpha-L-rhamnopyranose.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2OP(O)(=O)OC(CO)CO)O[C@H]2[C@H](C)O[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A tetrasaccharide consisting of beta-L-rhamnose having a alpha-L-rhamnosyl-(1->2)-[beta-D-glucosyl-(1->4)]-beta-D-galactosyl moiety attached at the 4-position with an additional 2-glycerylphosphate group attached to the galactosyl residue. It is also related to or classified as oligosaccharide phosphate, tetrasaccharide derivative.
The molecule <smiles>[H][C@]12CC(=O)O[C@@]1(C)C[C@](C)(CCCCCCCC\C=C\C=C\c1ccccc1)O2</smiles> is an organic heterobicyclic compound consisting of a gamma-lactone ring fused onto a substituted tetrahydrofuran ring. It is isolated from the Australian marine sponge Plakinastrella clathrata. It has the role of metabolite.  It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>O(C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C/C(/C)=C/C#N</smiles> is Type III cyanolipid 20:2 ester. It is also related to or classified as nitrile . It is also related to or classified as fatty acid ester .
The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=CC(=C4)O)O</smiles> is a flavanone glycoside that is (2S)-5,7,3',5'-tetrahydroxyflavanone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Jasminum lanceolarium, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a trihydroxyflavanone, a flavanone glycoside, a monosaccharide derivative and a beta-D-glucoside.
The molecule <smiles>[Cl-].CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O</smiles> is the hydrochloride salt of dorzolamide. It is used in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension. It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor. It has the role of antihypertensive agent. It has the role of antiglaucoma drug. It is also related to or classified as hydrochloride, organoammonium salt.
The molecule <smiles>[H][C@@]1(CC=C(C)C(=O)O1)[C@@H](C)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@](CCC(=O)OC)(COC(C)=O)[C@@]([H])(CC3)C(C)(C)O</smiles> is A tricyclic triterpenoid that is 3,4-seco-lanosta-8,24-diene-26,22-olide 3-methylester substituted by an acetoxy group at position 19 and a hydroxy group at position 4. It is isolated from the fruiting bodies of the Vietnamese mushroom Ganoderma colossum and displays inhibitory activity towards the enzyme HIV protease. It has the role of HIV protease inhibitor. It has the role of fungal metabolite. It is also related to or classified as delta-lactone . It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol . It is also related to or classified as acetate ester . It is also related to or classified as tricyclic triterpenoid.
The molecule <smiles>C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(C[C@H]([C@]56[C@H]4C[C@](CC5)(C(=O)OC6)C)O)C)C)C)C</smiles> is a hexacyclic triterpenoid that is a lactone of friedelin. Isolated from Celastrus hindsii, it exhibits anti-HIV and antineoplastic activities. It has a role as a metabolite, an antineoplastic agent and an anti-HIV agent. It is a cyclic terpene ketone, a terpene lactone, a hexacyclic triterpenoid, a secondary alcohol and a bridged compound. It derives from a friedelin.
The molecule <smiles>P(OC[C@@H](CO/C=C/CCCCCCCCCCCCCC)O)(=O)(OCC[NH3+])[O-]</smiles> is 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl group is specified as (E)-hexadec-1-enyl. It is also related to or classified as 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>CCC1=CC(=C2C1=CC=CC(=C2)C(C)C)S(=O)(=O)O</smiles> is a member of the class of azulenes carrying sulfo, ethyl and isopropyl substituents at positions 1, 3 and 7 respectively. Used (in the form of its sodium salt) for treatment of gastric ulcers. It has a role as an anti-ulcer drug and a thromboxane A2 antagonist. It is an arenesulfonic acid and a member of azulenes. It is a conjugate acid of an egualen(1-).
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[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](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O</smiles> is A branched aminopentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>[H][C@]12CC(=O)O[C@@]1(C)C[C@](C)(CCCCCCCCCCCCc1ccc(O)cc1)O2</smiles> is an organic heterobicyclic compound consisting of a gamma-lactone ring fused onto a substituted tetrahydrofuran ring. It is isolated from the Australian marine sponge Plakinastrella clathrata. It has the role of metabolite.  It is also related to or classified as phenols . It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)[NH+]3[C@@H]1O)C6=CC=CC=C6N4</smiles> is an indole alkaloid cation that is the conjugate acid of 17-O-acetylnorajmaline, obtained by protonation of the tertiary amino function. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 17-O-acetylnorajmaline.
The molecule <smiles>CCCNC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC</smiles> is (6R,7S,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@](CCC(=O)OC)(COC(C)=O)[C@@]([H])(CC3)C(C)(C)O)[C@H](C)[C@@H](C\C=C(\C)C(O)=O)OC(C)=O</smiles> is A tricyclic triterpenoid that is 3,4-secolanosta-8,24-diene-3,26-dioic acid 3-methylester substituted by acetoxy groups at positions 19 and 22 and a hydroxy group at position 4. It is isolated from the fruiting bodies of the Vietnamese mushroom Ganoderma colossum and displays inhibitory activity towards the enzyme HIV protease. It has the role of HIV protease inhibitor. It has the role of fungal metabolite. It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol .  It is also related to or classified as acetate ester . It is also related to or classified as dicarboxylic acid monoester, tricyclic triterpenoid.
The molecule <smiles>CC1=C(C=C(C=C1[N+](=O)[O-])N)[N+](=O)[O-]</smiles> is an amino-nitrotoluene that is 2,6-dinitrotoluene substituted at position 4 by an amino group. It has a role as an explosive, a fungal xenobiotic metabolite and a marine metabolite.
The molecule <smiles>C(=O)([C@@H]([NH3+])CC1=CC=CC=C1)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N</smiles> is A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus of Phe-Arg; major species at pH 7.3. It is a conjugate acid of Phe-Arg. It is also related to or classified as peptide cation.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A branched amino hexasaccharide comprising N-acetylglucosamine at the reducing end with a beta-D-galactosyl group at the 4-position and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety at the 6-position. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>C1=CN(C2=NC=NC(=C21)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is an N-glycosylpyrrolopyrimidine that is adenosine in which the in the 5-membered ring that is not attached to the ribose moiety is replaced by a carbon. Tubercidin is produced in the culture broth of Streptomyces tubericidus. It has a role as an antineoplastic agent, a bacterial metabolite and an antimetabolite. It is a N-glycosylpyrrolopyrimidine, a ribonucleoside and an antibiotic antifungal agent.
The molecule <smiles>[H][C@]12CC(=O)O[C@@]1(C)C[C@](C)(CCCCCCCCCCCCc1ccccc1)O2</smiles> is an organic heterobicyclic compound consisting of a  gamma-lactone ring fused onto a substituted tetrahydrofuran ring. It is isolated from the Australian marine sponge Plakinastrella clathrata. It has the role of metabolite.  It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>C[C@@H](C(=O)N[C@@](C)(C#N)C(C)C)OC1=C(C=C(C=C1)Cl)Cl</smiles> is the stereoisomer of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide obtained by formal condensation of the carboxy group of (S)-2-(2,4-dichlorophenoxy)propanoic acid with the amino group of (R)-2-amino-2,3-dimethylbutanenitrile. It is an enantiomer of a (R,S)-fenoxanil.
The molecule <smiles>[NH3+][C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of UDP-4-amino-4-deoxy-beta-L-arabinopyranose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[H][C@@]12C[C@@]3(OC)C=C4C(=O)c5c(O)cccc5O[C@@]14[C@@](CC=C(C)C)(OC2(C)C)C3=O</smiles> is A polycyclic cage that is a prenylated-caged xanthone isolated from Cratoxylum cochinchinense and has been shown to exhibit antimalarial and antioxidant activities. It has the role of antioxidant. It has the role of metabolite. It has the role of antimalarial.  It is also related to or classified as phenols . It is also related to or classified as polycyclic cage, cyclic ether, cyclic ketone.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)C(=O)CC[C@@]21[H]</smiles> is 11beta-hydroxyandrost-4-ene-3,17-dione. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 17-oxo steroid . It is also related to or classified as 11beta-hydroxy steroid . It is also related to or classified as 3-oxo steroid . It is also related to or classified as androstanoid.
The molecule <smiles>CCCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C.O.Cl</smiles> is the monohydrate form of levobupivacaine hydrochloride. A piperidinecarboxamide-based local anaesthetic, it has a slow onset and long duration of action. It has a role as an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor and a local anaesthetic. It contains a levobupivacaine hydrochloride (anhydrous). It is an enantiomer of a dextrobupivacaine hydrochloride hydrate.
The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC[C@H](C2)C3=C(C=C(C=C3)O)O)OC)C</smiles> is a methoxyisoflavan that is (R)-isoflavan substituted by a methoxy group at position 5, hydroxy groups at positions 7, 2' and 4' and a prenyl group at position 6. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a hydride of a (R)-isoflavan.
The molecule <smiles>C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[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 trisaccharide composed of a beta-L-rhamnosyl residue linked (1->4) to a beta-D-glucosyl residue which is in turn linked (1->4) to beta-D-galactose. It is also related to or classified as trisaccharide.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H]([C@@H]([C@@H](CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[1-D-ribitylphosphono-(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl as the glycosyl component. It is a conjugate acid of a 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate(4-).
The molecule <smiles>COc1ccc(cc1)C(c1ccc(OC)cc1)C(Cl)(Cl)Cl</smiles> is methoxychlor. Its functional parent is 1,1,1-trichloro-2,2-diphenylethane. It is also related to or classified as organochlorine insecticide.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC/C=C/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</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 (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA(4-).
The molecule <smiles>CC1=CC(=O)C2=C(O1)C=C(C(=C2O)OC)O</smiles> is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7, a methoxy groups at position 6 and a methyl group at position 2. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as a metabolite, an antitubercular agent and a plant metabolite. It is an aromatic ether, a member of resorcinols and a member of chromones. It derives from a chromone.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c(O)cc2c1oc1cc(O)c(CC=C(C)C)c(O)c1c2=O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7, a prenyl group at position 2 and a geranyl group at position 5. Isolated from Cratoxylum cochinchinense, it exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite. It is also related to or classified as polyphenol, xanthones.
The molecule <smiles>C1=CC=C2C(=C1)N(C(=O)C(O2)O)O</smiles> is a lactol that consists of 1,4-benzoxazine bearing two hydroxy substituents at positions 2 and 4 as well as a keto group at position 3. It has a role as a phytotoxin, a herbicide, an allelochemical and a plant metabolite. It is a benzoxazine, a cyclic hydroxamic acid and a lactol.
The molecule <smiles>CCCCCCCCCCCC[C@H](O)C(=O)NC(CO[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O)C(O)=O)C(O)CCCCCCCCCC1CC1CCCCCC</smiles> is A neutral glycosphingolipid comprising a tetrasaccharide unit, alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA, attached to a 12-(2-hexylcyclopropyl)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}dodecyl lipid group. It is also related to or classified as neutral glycosphingolipid.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O)O</smiles> is a prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is the 9beta-hydroxy epimer of prostaglandin F2alpha. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin F2beta(1-).
The molecule <smiles>C[C@](O)(CCCCCCCC\C=C\C=C\c1ccccc1)C[C@]1(C)OC(=O)C[C@@H]1O</smiles> is A butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradeca-11,13-dien-1-yl group at position 5 and a methyl group at position 5 (the 4S,5S stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has the role of metabolite.  It is also related to or classified as diol . It is also related to or classified as butan-4-olide.
The molecule <smiles>CC1=C2C(=C(C3=CC=CC=C13)CBr)C=CC4=CC=CC=C42</smiles> is a member of the class of tetraphenes that is tetraphene in which the hydrogens at positions 7 and 12 are replaced by bromomethyl and methyl groups, respectively. It has a role as a mutagen. It is a member of tetraphenes and an organobromine compound. It derives from a hydride of a tetraphene.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c(CC=C(C)C)c(O)c2c1oc1ccc(O)cc1c2=O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7, a prenyl group at position 2 and a geranyl group at position 4. Isolated from Cratoxylum cochinchinense, it exhibits cytotoxic and antioxidant activities. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of NF-kappaB inhibitor. It has the role of plant metabolite. It is also related to or classified as polyphenol, xanthones.
The molecule <smiles>C[C@H](CCC[C@@H](C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O)O</smiles> is a hydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1,5-dihydroxyhexyl substituent at position 2 (the 1'S,5'R-diastereomer). It has a role as a fungal metabolite. It is a polyketide, a polyphenol and a tetrahydroxyanthraquinone.
The molecule <smiles>CCCCCCCCCCCC[C@H](O)C(=O)NC(CO[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O)C(O)=O)C(O)CCCCCCCCC\C=C/CCCCCC</smiles> is A neutral glycosphingolipid comprising a tetrasaccharide unit, alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA, attached to a (13Z)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}icos-13-en-1-yl lipid group. It is also related to or classified as neutral glycosphingolipid.
The molecule <smiles>COc1cc2CC[NH+](C)[C@H](Cc3ccc(O)cc3)c2cc1O</smiles> is the conjugate acid of (R)-N-methylcoclaurine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of (R)-N-methylcoclaurine. It is also related to or classified as N-methylcoclaurine.
The molecule <smiles>C[C@](O)(CCCCCCCC\C=C\C=C\c1ccccc1)C[C@@]1(C)OC(=O)C[C@H]1O</smiles> is A butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradeca-11,13-dien-1-yl group at position 5 and a methyl group at position 5 (the 4R,5R stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has the role of metabolite.  It is also related to or classified as diol . It is also related to or classified as butan-4-olide.
The molecule <smiles>CC[C@@H]1[C@H]([C@H]2[C@@](O2)(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)CC=O)C)C)C</smiles> is a macrolide antibiotic with activity against Neisseria gonorrhoeae, Chlamydia trachomatis, Ureaplasma urealyticum and Mycoplasma hominis. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative, an enone, an epoxide and an aldehyde.
The molecule <smiles>[H][C@@]12C(=O)C(Cl)=C[C@@]1(C)CCC1=C2C(=O)C=C2C=C[C@H](Cl)[C@@H](Cl)[C@]12CCl</smiles> is an androstanoid that is androsta-3,5,8,16-tetraene substituted by chloro groups at positions 1, 2, 16 and 19 and oxo groups at positions 7 and 15 (the 1beta,2alpha stereoisomer). It is isolated from burrowing sponge Cliona nigricans and exhibits cytotoxic efficacy. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as 7-oxo steroid . It is also related to or classified as androstanoid, 15-oxo steroid, chlorinated steroid.