mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2/C(/[C@](C(=CO2)C(=O)OC)([H])CC(=O)OCCC=3C=CC(=CC3)O)=C/C</smiles> is A secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the anomeric hydroxy group at position 2 has been converted into its beta-D-glucoside and the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 4-hydroxyphenethyl ester (the 2S,3E,4S stereoisomer). An important phenolic compound present in olive cultivars. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as methyl ester .  It is also related to or classified as phenols .  It is also related to or classified as diester . It is also related to or classified as pyrans, secoiridoid glycoside.
The molecule <smiles>CCN(CC)CC</smiles> is A tertiary amine that is ammonia in which each hydrogen atom is substituted by an ethyl group. It is also related to or classified as tertiary amine .
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CN5CCOCC5</smiles> is (6S,7S,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC[C@H]1[C@@]2(N(C=3C([C@@]42[C@H]5N(CC4)C\C(\[C@@]1(C5)[H])=C\C)=CC=CC3)C(=O)C)[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H26N2O2. It is also related to or classified as primary alcohol . It is also related to or classified as acetamide . It is also related to or classified as organic heteropentacyclic compound, tertiary amino compound, monoterpenoid indole alkaloid.
The molecule <smiles>C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N</smiles> is an N-acyl-amino acid that is a form of the water-soluble vitamin B9. Its biologically active forms (tetrahydrofolate and others) are essential for nucleotide biosynthesis and homocysteine remethylation. It has a role as a B vitamin, a human metabolite, a nutrient and a mouse metabolite. It is a member of folic acids and a N-acyl-amino acid. It derives from a pteroic acid. It is a conjugate acid of a folate(2-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C80 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate.
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)[C@]4(CC[C@](O4)(C(C)(C)O)[H])[H])[H])[H])C</smiles> is A hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity. It has the role of vitamin D receptor agonist.  It is also related to or classified as hydroxycalciol . It is also related to or classified as oxolanes, D3 vitamins.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is A methyluridine having a single methyl substituent at the 5-position on the uracil ring. It has the role of antigen. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as methyluridine.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2CO)C(=O)C)CN(C)C(=O)C3=CC=CC=N3</smiles> is LSM-41951. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O1C2=C(C(O)=C3C(C(=O)C(OC)=C(C=4C(=O)C=5C(C(=O)C4OC)=CC=6OC(=CC(=O)C6C5O)C)C3=O)=C2)C(=O)C=C1C</smiles> is aurofusarin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1[C@@H](OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(O)C=C4)=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> is Glycitein 7-O-glucuronide. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CC[C@H]1CN(C)[C@]2(CC=3C4=CC=CC=C4NC3C(C[C@@]1([C@@H]2C(=O)OC)[H])=O)[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several species of Tabernaemontana. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as organic heterotetracyclic compound, alkaloid ester, tertiary amino compound, monoterpenoid indole alkaloid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylserine 36:4 that is the conjugate base of 1-palmitoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic.
The molecule <smiles>ClCCOP(=O)(OCCCl)OCCCl</smiles> is A trialkyl phosphate that is the tris(2-chloroethyl) ester of phosphoric acid. It is also related to or classified as organochlorine compound . It is also related to or classified as trialkyl phosphate.
The molecule <smiles>CC(C)CC/C=C(\\C)/C1=C(C=C(C=C1)CO)O</smiles> is a sesquiterpenoid that is phenol substituted by a hydroxymethyl group at position 5 and a (2E)-6-methylhept-2-en-2-yl group at position 2. An Aspergillus metabolite isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a sesquiterpenoid, a member of phenols and a member of benzyl alcohols.
The molecule <smiles>C\1([C@H](C[C@@H](C/C1=C/C=C/2\CCC[C@]3([C@]2(CC[C@@]3([C@]4(C)C[C@H](CO4)CC(O)(C)C)[H])[H])C)O)O)=C</smiles> is A hydroxycalciol that is calcitriol which has undergone formal oxidative coupling at positions 20 and 23 to the hydroxy group and methyl group, respectively, of methanol to afford the corresponding oxolane ring (the 20S,23R stereoisomer). It is less calcemic towards the vitamin D nuclear receptor than 1alpha,25-dihydroxyvitamin D3 in vivo. Its functional parent is calcitriol.  It is also related to or classified as hydroxycalciol . It is also related to or classified as oxolanes.
The molecule <smiles>O1[C@@]2(OC(C)(C)[C@H]([C@H]2O)C)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C6C[C@@H](O)CCC6=C5)C)C=C4)CC3)C)C</smiles> is Blazeispirol X. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C\C)[C@@H]1CC(O)=O</smiles> is A secoiridoid glycoside that is [(2R,3E,4S)-3-ethylidene-2-hydroxy-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl]acetic acid in which the anometric hydroxy group has been converted to the corresponding beta-D-glucoside. It has been isolated from several plant species including Olea europaea. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as methyl ester .    It is also related to or classified as enoate ester . It is also related to or classified as pyrans, dicarboxylic acid monoester, secoiridoid glycoside, monosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 2. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as hexacosanol.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CN=CC=C4</smiles> is (6S,7R,8S)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-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.
The molecule <smiles>C[C@H]1[C@@]2(CN3CCC=4C5=CC=CC=C5NC4[C@]3(C[C@@]2(C(=CO1)C(=O)OC)[H])[H])[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from Vinca sardoa and Uncaria rhynchophylla. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as organic heteropentacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>COC(=O)C(CC1=CC2=C(C=C1)N=C(C=C2)C3=C(C=CC=C3Cl)Cl)N</smiles> is an alpha-amino acid ester that is methyl alaninate substituted by a 2-(2,6-dichlorophenyl)quinolin-6-yl group at position 3. It is a member of quinolines, an alpha-amino acid ester, a dichlorobenzene, a methyl ester, a primary amino compound and a non-proteinogenic amino acid derivative.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-leucine, L-valine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-valine and a L-serine.
The molecule <smiles>OC1=CC(OC(=O)C2=CC=CC=C2)=CC=C1</smiles> is A benzoate ester resulting from the formal condensation of benzoic acid with resorcinol. It has the role of allergen. Its functional parent is resorcinol. It is also related to or classified as benzoate ester.
The molecule <smiles>C\1([C@H](C[C@@H](C/C1=C/C=C/2\CCC[C@]3([C@]2(CC[C@@]3([C@]4(C)C[C@@H](CO4)CC(O)(C)C)[H])[H])C)O)O)=C</smiles> is A hydroxycalciol that is calcitriol which has undergone formal oxidative coupling at positions 20 and 23 to the hydroxy group and methyl group, respectively, of methanol to afford the corresponding oxolane ring (the 20S,23S stereoisomer). It is a superagonist of the vitamin D nuclear receptor in vitro, but is as calcemic in vivo as the natural ligand. It has the role of agonist. Its functional parent is calcitriol.  It is also related to or classified as hydroxycalciol . It is also related to or classified as oxolanes.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21</smiles> is A carbamate ester obtained by the formal condensation of the hydroxy group of 17beta-estradiol with the carboxy group of bis(2-chloroethyl)carbamic acid. It has the role of alkylating agent. It has the role of antineoplastic agent. It has the role of radiation protective agent. Its functional parent is 17beta-estradiol.  It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as organochlorine compound . It is also related to or classified as carbamate ester.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C(C[C@H]1CC(=O)C)=O)O)C)C)CC(C)C</smiles> is Aspochalasin O. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> is 1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C([C@H](O)C(OC(=O)C)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C</smiles> is Quercetin 3-(3'',6''-diacetylgalactoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCC(=O)N1[C@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(C)C(=O)CN3CCOCC3</smiles> is N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> is A cardanolide glycoside that is the 20,22-dihydro derivative of digitoxin. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 14beta-hydroxy steroid, cardanolide glycoside.
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)CO)O[C@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-beta-D-glucosyl and D-mannopyranosyl residues linked in sequence by (1->3) and (1->2) glycosidic linkeages. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.
The molecule <smiles>CCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are both myristoleoyl groups. It has a role as a mouse metabolite. It derives from a myristoleic acid.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxytetradecanoic acid. It is a conjugate acid of 2-hydroxytetradecanoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as hydroxy fatty acyl-CoA.
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-])CC(O)CCCCCC=CCC=CCC=CCC</smiles> is (3S,9Z,12Z,15Z)-3-hydroxyoctadecatrienoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S(OC/C(=C/C)/C(O)=O)(O)(=O)=O</smiles> is (2Z)-2-[(sulfooxy)methyl]but-2-enoic acid. It is also related to or classified as alkyl sulfate, fatty acid derivative.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#31, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#31.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=NC=C3)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CC[C@@H]2[C@H](C[C@H]([C@]3(C2=C1C(=O)[C@@]3(C)O)O)C=C(C)C)C</smiles> is a cyclic terpene ketone that is 2a,3,4,5,5a,6,7,8-octahydroacenaphthylen-1(2H)-one substituted by hydroxy groups at positions 2 and 2a, methyl groups at positions 2, 5 and 8 and a 2-methylprop-1-en-1-yl group at position 3. It is isolated from the the West Indian gorgonian octocoral Pseudopterogorgia elisabethae and exhibits antitubercular and antimalarial activity. It has a role as a metabolite and an antimalarial. It is a cyclic terpene ketone, a carbotricyclic compound, a diol, a tertiary alcohol, an enone and a tertiary alpha-hydroxy ketone.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxydodecanoic acid. Its functional parent is 2-hydroxydodecanoic acid. It is a conjugate acid of 2-hydroxydodecanoyl-CoA(4-). It is also related to or classified as hydroxy fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@@]5([C@H](C([C@@H](O)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is Arisugacin F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1=CC=CC(=C1)N1CC(CO)OC1=O</smiles> is A member of the class of oxazolidinones that is 5-(hydroxymethyl)-1,3-oxazolidin-2-one substituted by a 3-methylphenyl group at position 3. It is also related to or classified as primary alcohol . It is also related to or classified as toluenes, oxazolidinone.
The molecule <smiles>C1(C([O-])=O)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]</smiles> is A monocarboxylic acid anion resulting forom the deprotonation of the carboxy group of zealexin A1. The major speciess at pH 7.3. It has the role of phytoalexin. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O</smiles> is a dipeptide composed of L-tyrosine and L-arginine joined by a peptide linkage. It is a conjugate base of a L-tyrosiniumyl-L-arginine(1+).
The molecule <smiles>Cl[Sn](c1ccccc1)(c1ccccc1)c1ccccc1</smiles> is an organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a chloro group.  A fungicide used to control blights on potatoes, leaf spot diseases on sugar beet and anthracnose on beans. It has the role of immunosuppressive agent. It has the role of antifungal agrochemical. Its functional parent is triphenylstannane. It is also related to or classified as chlorine molecular entity, organotin compound.
The molecule <smiles>C1=CC(=C(C=C1[C@@H]2[C@H](CC3=C(C=C(C=C3O2)O)O)OS(O)(=O)=O)O)O</smiles> is catechin 3-sulfate. Its functional parent is catechin. It is also related to or classified as hydroxyflavan.
The molecule <smiles>C[C@@](CCO)(CC(=O)[O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-3-phosphomevalonic acid; major species at pH 7.3. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (R)-3-phosphomevalonic acid.
The molecule <smiles>OC(=O)C(=O)Cc1ccc(O)c(O)c1</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,4-dihydroxyphenyl group. It has the role of metabolite. Its functional parent is pyruvic acid. It is a conjugate acid of 3,4-dihydroxyphenylpyruvate. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyicosanoic acid. Its functional parent is 2-hydroxyarachidic acid. It is a conjugate acid of 2-hydroxyicosanoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as hydroxy fatty acyl-CoA.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO</smiles> is A pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). It is isolated from Symplocos lancifolia and Vateria indica and exhibits anti-angiogenic activity. It has the role of metabolite. It has the role of angiogenesis modulating agent. It is also related to or classified as monocarboxylic acid, pentacyclic triterpenoid, triol.
The molecule <smiles>CN(C)CCOC(c1ccccc1)c1ccccc1C</smiles> is A tertiary amino compound which is the phenyl-o-tolylmethyl ether of 2-(dimethylamino)ethanol. It has the role of H1-receptor antagonist. It has the role of antiparkinson drug. It has the role of muscarinic antagonist. It has the role of parasympatholytic. It has the role of muscle relaxant. It has the role of NMDA receptor antagonist. It has the role of antidyskinesia agent. It is also related to or classified as ether . It is also related to or classified as tertiary amino compound.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO</smiles> is N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1(C=O)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]</smiles> is A sesquiterpenoid that is (S)-beta-macrocarpen-15-ol in which the hydroxy group has been oxidised to an aldehyde group. The second step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. Its functional parent is (S)-beta-macrocarpen-15-ol. It is also related to or classified as aldehyde . It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CCCCC/C=C\\C[C@H]([C@@H](C/C=C\\C/C=C\\CCCC(=O)O)O)O</smiles> is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid in which the two stereocentres at positions 11 and 12 both have R-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid.
The molecule <smiles>[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)ON3C(=O)CCC3=O)c2cc1C</smiles> is ATTO 520-3. Its functional parent is ATTO 520-2. It is also related to or classified as pyrrolidinone.
The molecule <smiles>CCCCC\C=C/C[C@H](O)[C@H](O)\C=C\C(O)C\C=C/CCCC(O)=O</smiles> is A trioxilin having (5Z,9E,14Z) double bond configuration; and 8-, (11R)- and (12S)-hydroxy substituents. Its functional parent is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of trioxilin A3(1-). It is also related to or classified as trioxilin.
The molecule <smiles>C([C@@H](C(=O)O)N)OC(=O)C=[N+]=[N-]</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of diazoacetic acid with the alcoholic hydroxy group of L-serine. An antibiotic produced by a Streptomyces species. It has a role as an antimicrobial agent, an antineoplastic agent, an antifungal agent, an antimetabolite, an immunosuppressive agent, a metabolite and a glutamine antagonist. It is a diazo compound, a carboxylic ester, a L-serine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[H]O[Mn]([O-])(=O)O[H]</smiles> is A manganese oxoanion that consists of hypomanganic acid where one of the three OH groups has been deprotonated. It is a conjugate acid of hydroxidotrioxidomanganate(2-). It is also related to or classified as manganese oxoanion, monovalent inorganic anion.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyheptadecanoic acid. Its functional parent is 2-hydroxyheptadecanoic acid. It is a conjugate acid of 2-hydroxyheptadecanoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as hydroxy fatty acyl-CoA.