mingxuzhang/ChEBI-Augmented huggingface dataset:
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]([C@@H](O[C@@H]2C(=O)O)O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)OS(=O)(=O)O)O)O)CO)OS(=O)(=O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O)O)OS(=O)(=O)O</smiles> is an amino tetrasaccharide comprised of an L-iduronic acid residue, sulfated on O-2, a glucuronic acid residue, and two N-acetylated galactosamine residues, one of which is at the reducing end and both of which are sulfated on O-4. It is an intermediate in the chondroitin sulfate degradation pathway. It has a role as a mouse metabolite.
The molecule <smiles>[H][C@]12N3CCC[C@@]1(CC)C[C@@](O)(C(=O)OC)n1c2c(CC3)c2ccccc12</smiles> is 16-epivincamine. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and oleoyl respectively. It is a conjugate acid of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+) .
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)N)N</smiles> is the L-enantiomer of 4-aminophenylalanine. It is an enantiomer of a 4-amino-D-phenylalanine. It is a tautomer of a 4-amino-L-phenylalanine zwitterion.
The molecule <smiles>CCCCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 4. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as hexadecanol.
The molecule <smiles>C(C=O)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the conjugate base of sulfoacetaldehyde; major species at pH 7.3. It is a conjugate base of a sulfoacetaldehyde.
The molecule <smiles>[H][C@]12CCNC[C@]1(OC[C@@]2(C(=O)OC)c1[nH]c2ccccc2c1C=O)C=C</smiles> is 4,6-secoangustilobinal A. It has the role of metabolite. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> is A linear trisaccharide, which forms part of the repeating unit of the Salmonella serogroup B oligosaccharide. It is also related to or classified as trisaccharide.
The molecule <smiles>[H][C@@]12N3CCC[C@]1(CC)C=Cn1c2c(CC3)c2ccccc12</smiles> is eburnamenine. It is also related to or classified as indole alkaloid fundamental parent, indole alkaloid.
The molecule <smiles>C#CCC(=O)O</smiles> is a monocarboxylic acid consisting of acetylene carrying a carboxymethyl group. It is a monocarboxylic acid and a terminal acetylenic compound. It is a conjugate acid of a 3-butynoate.
The molecule <smiles>Cl.Cl.CCCC1=CC=C(C=C1)C1=CC=C(C=C1)N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1</smiles> is (1R,2R)-2-PCCA hydrochloride is a diastereomer of 2-PCCA, and acts as a potent GPR88 receptor agonist, with an EC50 of 3 nM in cell-free assay, and 603 nM in cell assay. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC</smiles> is a phosphatidylcholine 36:4 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5E,8E,11E,14E-eicosatetraenoyl respectively. It has a role as a mouse metabolite.
The molecule <smiles>[H][C@]12CCNC[C@]1(OC[C@@]2(C(=O)OC)c1cc2ccccc2[nH]1)C=C</smiles> is nor-6,7-secoangustilobine A, (rel)-. It has the role of metabolite. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O</smiles> is the monohydrate form of doxycycline. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has the role of antibacterial drug. It is also related to or classified as hydrate.
The molecule <smiles>CCCCCCCCCCCCCC(O)CC</smiles> is A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 3. It has the role of plant metabolite. It has the role of bacterial metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as hexadecanol.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are both oleoyl. It is a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol and a 1,2-dioleoyl-3-beta-D-galactosylglycerol.
The molecule <smiles>[H][C@@]1(CN2CC[C@@]34C(Nc5c(OC)cccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])[C@@H](C)O</smiles> is N(4)-demethyl-12-methoxyalstogustine. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>CCCC(O)C(O)=O</smiles> is A 2-hydroxy monocarboxylic acid that is valeric (pentanoic) acid substituted at the alpha-position by a hydroxy group. It has the role of algal metabolite. Its functional parent is valeric acid. It is a conjugate acid of 2-hydroxypentanoate. It is also related to or classified as 2-hydroxy monocarboxylic acid.
The molecule <smiles>CC1=CC[C@@H](CC1)C(=C)C</smiles> is an optically active form of limonene having (4R)-configuration. It has a role as a plant metabolite. It is an enantiomer of a (4S)-limonene.
The molecule <smiles>CCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 8. It has the role of plant metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as pentadecanol.
The molecule <smiles>CC(C)CC(C[C@@](C)([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C)O)O</smiles> is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration) and 23. It has a role as a rat metabolite and a human metabolite. It is a hydroxycalciol, a member of D3 vitamins and a triol.
The molecule <smiles>[H][C@@]12C[C@]3([H])N(CC[C@]33C(Nc4c(O)cccc34)=C1C(=O)OC)C\C2=C\C</smiles> is vinervine. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>[Cl-].COC(=O)CCC(=O)C[NH3+]</smiles> is the hydrochloride salt of methyl 5-aminolevulinate. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells. It has the role of antineoplastic agent. It has the role of photosensitizing agent. It has the role of dermatologic drug. It has the role of prodrug. It is also related to or classified as hydrochloride.
The molecule <smiles>COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C</smiles> is the anion obtained by removal of a proton from the carboxylic acid group of cerivastatin. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>[H]C(=C([H])c1cc2ccc(cc2oc1=O)N(CC)CC)c1cc[n+](CCCCCC(O)=O)cc1S([O-])(=O)=O</smiles> is an iminium betaine that consists of 4-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}pyridine-3-sulfonate carryiing a 5-carboxypentyl substituent on the pyridine nitrogen. It has the role of fluorochrome. It is also related to or classified as iminium betaine, aminochromene.
The molecule <smiles>C1CC[C@@]23[C@@H](C1)CC[N@@]2CCc1ccccc31</smiles> is erythrinan. It is also related to or classified as indolizidine alkaloid, indolizine alkaloid fundamental parent.
The molecule <smiles>CCCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as pentadecanol.
The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O</smiles> is a 5beta-cardenolide that is 5beta-cardanolide with hydroxy substituents at the 3beta- and 14beta-positions and double bond unsaturation at C(20)-C(22). It is a 3beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.
The molecule <smiles>[H][C@@]1(CN2CC[C@@]34C(Nc5ccccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O</smiles> is (-)-Alstolucine F. It has the role of metabolite. It is also related to or classified as alkaloid . It is also related to or classified as methyl ester . It is also related to or classified as organic heteropentacyclic compound.
The molecule <smiles>O([C@@H]1OC([C@H](O)[C@H](O)C1O)CO)[C@H]2[C@H](O)C(O)[C@@H](OC2)OC3=C(OC4=C(C3=O)C=CC(OC)=C4)C5=CC(OC)=C(O)C(OC)=C5</smiles> is 3,4'-Dihydroxy-7,3',5'-trimethoxyflavone 3-galactosyl-(1->4)-xyloside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)CC1CCCN1C</smiles> is a methyl ketone that is acetone in which one of the hydrogens is replaced by a 1-methylpyrrolidin-2-yl group. It is a N-alkylpyrrolidine, a methyl ketone and a tertiary amino compound.
The molecule <smiles>CCCCCCCCCC(O)CCCCC</smiles> is A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 6. It has the role of bacterial metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as pentadecanol.
The molecule <smiles>[H][C@]12CCN(C[C@]1(OC[C@@]2(C(=O)OC)c1cc2ccccc2[nH]1)C=C)C(=O)OCC</smiles> is Alstolobine A, (rel)-. It has the role of metabolite. It is also related to or classified as indoles.
The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)C1NC(=O)C(NC1=O)c1ccc(O)cc1</smiles> is A member of the class of 2,5-diketopiperazines obtained via autoaminolysis of amoxicillin. It has the role of allergen. Its functional parent is amoxicillin.  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as thiazolidinemonocarboxylic acid.
The molecule <smiles>CC[C@H]([NH3+])C([O-])=O</smiles> is an L-alpha-amino acid zwitterion that is L-alpha-aminobutyric acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCCC=CCC=CCC=CCC</smiles> is (5Z,8Z,11Z)-tetradecatrienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain 3-substituted propanoyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCC(O)CCCC</smiles> is A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 5. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as pentadecanol.
The molecule <smiles>[C@@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is decaanion of 1D-myo-inositol 1,2,4,5,6-pentakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 1,2,4,5,6-pentakisphosphate.
The molecule <smiles>[H][C@@]1(CN2CC[C@@]34C(Nc5c(O)cccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O</smiles> is (-)-Alstolucine E. It has the role of metabolite. It is also related to or classified as alkaloid . It is also related to or classified as methyl ester . It is also related to or classified as organic heteropentacyclic compound.
The molecule <smiles>CCOc1cc2OC(C)(C)C=Cc2cc1OC</smiles> is precocene III. It has the role of precocenes. It is also related to or classified as chromenes.
The molecule <smiles>C1CC[C@]23CCN[C@@]2(C1)CCc1ccccc31</smiles> is hasubanan. It is also related to or classified as isoquinoline alkaloid, isoquinoline alkaloid fundamental parent.
The molecule <smiles>CC/C=C\\C=C\\C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,13Z,17E,19Z-docosahexaenoic acid bearing an additional 16-hydroxy substituent. It has a role as a metabolite.
The molecule <smiles>CC(C)=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 7-methyl-3-oxooct-6-enoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 4. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as pentadecanol.
The molecule <smiles>C[C@]12CCC(=O)[C@H]([C@@H]1CCC2=O)CCC(=O)O</smiles> is a dioxo monocarboxylic acid that consists of hydrindane bearing two oxo substituents at positions 1 and 5, a methyl substituent at position 7a and a 2-carboxyethyl substituent at position 4 (3aS,4S,7aS-diastereomer). It has a role as a bacterial metabolite. It is a diketone, a dioxo monocarboxylic acid and a carbobicyclic compound. It is a conjugate acid of a 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate. It derives from a hydride of a hydrindane.
The molecule <smiles>[H][C@]1(CN2CC[C@@]34C(Nc5c(O)cccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O</smiles> is (-)-Alstolucine D, (rel)-. It has the role of metabolite. It is also related to or classified as alkaloid . It is also related to or classified as methyl ester . It is also related to or classified as organic heteropentacyclic compound.
The molecule <smiles>[O-][N+](=O)CC(=O)c1ccccc1OC(F)(F)F</smiles> is ethanone substituted at C-1 by a (2-trifluoromethoxyphenyl group and at C-2 by a nitro group.  It is also related to or classified as organofluorine compound . It is also related to or classified as C-nitro compound.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10R)-9-[(dimethylamino)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]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CCCN3CCC[C@]([H])([C@@]4([H])CCCCN4C1)[C@]23[H]</smiles> is matridine. It is also related to or classified as quinolizidine alkaloid, quinolizidine alkaloid fundamental parent.
The molecule <smiles>C1CNC[C@H](C2=CC(=C(C=C21)O)O)C3=CC=CC=C3</smiles> is a 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol that is the S-enantiomer of SKF 38393. It is a conjugate base of a (S)-SKF 38393(1+). It is an enantiomer of a (R)-SKF 38393.
The molecule <smiles>CCCCCCCCCCCCC(O)CC</smiles> is A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 3. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as pentadecanol.
The molecule <smiles>CCN1/C(=C/C=C/C2=[N+](C3=CC=CC=C3C=C2)CC)/C=CC4=CC=CC=C41.[I-]</smiles> is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a pinacyanol cation.
The molecule <smiles>[H][C@]1(C[N+]2([O-])CC[C@@]34C(Nc5ccccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O</smiles> is (-)-Alstolucine C. It has the role of metabolite. It is also related to or classified as tertiary amine oxide . It is also related to or classified as alkaloid . It is also related to or classified as methyl ester . It is also related to or classified as organic heteropentacyclic compound.
The molecule <smiles>COC(=O)C[C@@H]1C[C@@H](COc2ccc(cc2)-c2ccc(cc2)C(=N)NC(=O)OC)NC1=O</smiles> is A member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the 3-pro-S-hydrogen is substituted by a 2-methoxy-2-oxoethyl group, while the 5-pro-S-hydrogen is substituted by a ({4'-[N-(methoxycarbonyl)carbamimidoyl]biphenyl-4-yl}oxy)methyl group. It is an orally active prodrug of fradafiban, a figrinogen receptor antagonist. It has the role of prodrug. It has the role of platelet glycoprotein-IIb/IIIa receptor antagonist. Its functional parent is fradafiban. It is also related to or classified as methyl ester . It is also related to or classified as pyrrolidin-2-ones .
The molecule <smiles>CC(=O)N[C@@H](CS[As](=O)([O-])[O-])C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O</smiles> is the dianion resulting from the removal of both protons from the arsenate group of arseno-mycothiol. It is a conjugate base of an arseno-mycothiol(1-).
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCCC=CCC=CCC=CCC</smiles> is (2E,7Z,10Z,13Z)-hexadecatetraenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>CN(C)S(=O)(=O)NC1=CC=CC=C1</smiles> is a member of the class of sulfamides that is N-phenylsulfuric diamide substituted by two methyl groups at the amino nitrogen atom. It is a metabolite of the agrochemical dichlofluanid. It has a role as a marine xenobiotic metabolite.
The molecule <smiles>CCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 2. It has the role of pheromone. It has the role of plant metabolite. It has the role of bacterial metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as pentadecanol.
The molecule <smiles>C1=CC(=C(C=C1O)C(=O)NCCCCNCCCNC(=O)C2=C(C=CC(=C2)O)O)O</smiles> is a member of the class of benzamides obtained by formal condensation of the two primary amino groups of spemidine with the carboxy groups from two molecules of 2,5-dihydroxybenzoic acid. It has a role as an antibacterial agent. It is a member of benzamides and a member of hydroquinones. It derives from a spermidine and a 2,5-dihydroxybenzoic acid.
The molecule <smiles>[H][C@]1(CN2CC[C@@]34C(Nc5ccccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O</smiles> is (-)-Alstolucine B, (rel)-. It has the role of metabolite. It is also related to or classified as alkaloid . It is also related to or classified as methyl ester . It is also related to or classified as organic heteropentacyclic compound.
The molecule <smiles>CCOP(=O)(OCC)C(Nc1ccccc1O)P(=O)(OCC)OCC</smiles> is the tetraethyl ester of [[(3-hydroxypyridin-2-yl)amino]methylene]bisphosphonic acid. It is also related to or classified as phosphonic ester.
The molecule <smiles>C1=C(C(=CC(=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is an arenesulfonic acid that is benzene with a sulfo group at position 1 and three nitro substituents in the 2-, 4- and 5-positions. It has a role as a hapten. It is an arenesulfonic acid and a C-nitro compound.
The molecule <smiles>[H][C@]12CCO[C@@]1([H])O[C@@]([H])(C2)[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@]1([H])[C@H](O)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)CC)[C@]21CO1</smiles> is A diterpenoid isolated from the aerial parts of Ajuga reptans. It has the role of plant metabolite.  It is also related to or classified as diterpenoid . 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 carboxylic ester . It is also related to or classified as spiro-epoxide, furofuran, cyclic acetal.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O)O)O)O)CO)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is an amino tetrasaccharide consisting of alpha-D-mannopyranosyl, beta-D-mannopyranosyl, 2-acetamido-alpha-D-glucopyranosyl and alpha-D-mannopyranosyl residues joined in sequence by (1->2), (1->3) and (1->6) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.
The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])S(=O)(=O)[O-]</smiles> is a doubly-charged sulfonatobenzoate consisting of benzoate having a sufonato group at the 4-position. It derives from a benzoate. It is a conjugate base of a 4-sulfobenzoic acid.
The molecule <smiles>[H][C@@]1(CN2CC[C@@]34C(Nc5ccccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])[C@@H](C)OC(=O)OCC</smiles> is (-)-Alstolucine A, (rel)-. It has the role of metabolite. It is also related to or classified as alkaloid . It is also related to or classified as methyl ester . It is also related to or classified as organic heteropentacyclic compound.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCCC/C=C(\\C)/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by obtained by formal condensation of the alcoholic hydroxy group of (2E,24R)-2-methylpentacos-2-enoic 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 an (omega-1)-hydroxy fatty acid ascaroside and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>[H][C@@]12C[C@]([H])(O[C@]1([H])OC=C2)[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@]1([H])[C@@H](C[C@H](O)[C@]21CO1)OC(=O)C(\C)=C\C</smiles> is A diterpenoid isolated from the aerial parts of Ajuga reptans. It has the role of plant metabolite.  It is also related to or classified as diterpenoid . 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 carboxylic ester . It is also related to or classified as spiro-epoxide, furofuran, cyclic acetal.
The molecule <smiles>C[C@@H]1C(=O)C[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)[O-])(C)C</smiles> is a 5-oxo monocarboxylic acid anion that is the conjugate base of 1-deoxy-11-oxopentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-deoxy-11-oxopentalenic acid.
The molecule <smiles>OCC(CC(=O)c1ccc2OCOc2c1)C(=O)c1ccc2OCOc2c1</smiles> is Justiflorinol. It has the role of metabolite. It is also related to or classified as phenylpropanoid.
The molecule <smiles>[Cu+]</smiles> is copper(1+). It has the role of cofactor.  It is also related to or classified as monoatomic monocation . It is also related to or classified as copper cation.
The molecule <smiles>CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2)COC4=O)C)OC</smiles> is a tetracyclic diterpenoid with formula C21H26O3, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a gamma-lactone, an aromatic ether, an organic heterotetracyclic compound and a tetracyclic triterpenoid.
The molecule <smiles>C[C@@]1(C[C@@]([H])([C@]2(COC(C)=O)[C@@]([C@@]([H])([C@]([H])(C([H])(C32CO3)O)O)O)([H])[C@@]1(C)C4(C[C@]5(CCO[C@@]5([H])O4)[H])[H])OC(C)=O)[H]</smiles> is derivative of Areptin A present in adults of Athalia rosae. It is also related to or classified as organic molecular entity.
The molecule <smiles>COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=C(C(=CC=C3)Cl)O)OC)OC</smiles> is a dihydroxyflavone that is flavone substituted by a chloro group at position 3', hydroxy groups at positions 5 and 2' and methoxy groups at positions 3, 7 band 8 respectively. It has a role as an Aspergillus metabolite and an antifungal agent. It is a trimethoxyflavone, a dihydroxyflavone and a member of monochlorobenzenes.