The molecule <smiles>B1(C2=CC=CC=C2CO1)O</smiles> is a member of the class of benzoxaboroles that is 2,1-benzoxaborole in which the hydrogen attached to the boron atom is replaced by a hydroxy group.


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of cis-vaccenic acid with the hydroxy group of ethanol. It derives from a cis-vaccenic acid.


The molecule <smiles>OSSO</smiles> <smiles>OSSO</smiles> is disulfanediol. It is a conjugate acid of disulfanediolate(1-) . It is also related to or classified as inorganic disulfide .


The molecule <smiles>CN1C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-11625. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCC/C=C\\CC[C@H]([C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCC2=C[C@@H](OC2=O)C)O)O)O</smiles> is a member of the class of oxolanes that is tetrahydrofuran substituted by a 7-[5-methyl-2-oxo-2,5-dihydrofuran-3-yl]heptyl at position 2 and a 1,4,5-trihydroxyhenicos-8-en-1-yl group at position 5. Isolated from Goniothalamus giganteus, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a butenolide, a member of oxolanes, a polyketide, a secondary alcohol and a triol.


The molecule <smiles>[H+].CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3.O.[Cl-]</smiles> is the hydrochloride monohydrate of bepridril. It is a hydrochloride and a hydrate. It derives from a bepridil.


The molecule <smiles>[H][C@@]12C[C@@H](O)[C@@]3([H])[C@@]4(CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@H]4C=O)COC(=O)[C@]3(C1)C(=O)C2=C</smiles> <smiles>[H][C@@]12C[C@@H](O)[C@@]3([H])[C@@]4(CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@H]4C=O)COC(=O)[C@]3(C1)C(=O)C2=C</smiles> is coetsin B. It has the role of metabolite . It is also related to or classified as delta-lactone  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is N-tetracosanoylphytosphingosine . It is a conjugate acid of Ins-1-P-Cer(t18:0/24:0)(1-) . It is also related to or classified as inositol phosphoceramide  .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=CC=C4)CO)C5OC(C(O)C(O)C5OC(=O)C)C</smiles> <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=CC=C4)CO)C5OC(C(O)C(O)C5OC(=O)C)C</smiles> is Pinocembrin 7-O-neohesperidoside 2'''-O-acetate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[O-]C(=O)CC(=O)CC(=O)\C=C\C([O-])=O</smiles> <smiles>[O-]C(=O)CC(=O)CC(=O)\C=C\C([O-])=O</smiles> is A dicarboxylic acid dianion resuting from removal of a proton from both carboxy groups of 4-fumarylacetoacetic acid. It has the role of metabolite . It has the role of human metabolite . Its functional parent is oct-2-enedioate . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O.O</smiles> is a hydrate that is the monohydrate form of anhydrous esculin. It has a role as an antioxidant. It contains an esculin.


The molecule <smiles>CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c6c(oc(=O)c7c(C)ccc(oc5=O)c67)c34)O[C@H](C)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> <smiles>CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c6c(oc(=O)c7c(C)ccc(oc5=O)c67)c34)O[C@H](C)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> is Chartreusin. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3F)C)OC)C</smiles> is N-[(5S,6R,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H](C)\C=C\C1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@@H](C)O)=C3C2=CO1</smiles> <smiles>CC[C@H](C)\C=C\C1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@@H](C)O)=C3C2=CO1</smiles> is an  azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. It has been isolated from Chaetomium globosum. It has the role of Chaetomium metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotricyclic compound , azaphilone .


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]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> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[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 hexasaccharide 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-GlcNAc residue distal to the reducing end carries an alpha-L-Fuc residue via a (1->3) linkage and the GlcNAc residue at the reducing end carries an alpha-L-Fuc residue via a (1->6) linkage. It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCOP(=O)(O)OC[C@@H](CO)O</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as arachidonoyl (5Z,8Z,11Z,14Z-icosatetraenoyl). It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-sn-glycero-3-phosphoethanolamine(1-).


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-][N+](=O)c1cnc[nH]1</smiles> <smiles>[O-][N+](=O)c1cnc[nH]1</smiles> is A C-nitro compound that is imidazole bearing a nitro substituent at position 5. It is also related to or classified as imidazoles , C-nitro compound .


The molecule <smiles>COc1ccc(CN(CCN(C)C)c2ccccn2)cc1</smiles> <smiles>COc1ccc(CN(CCN(C)C)c2ccccn2)cc1</smiles> is an ethylenediamine derivative that is  ethylenediamine in which one of the amino nitrogens is substituted by two methyl groups and the remaining amino nitrogen is substituted by a 4-methoxybenzyl and a pyridin-2-yl group. It has the role of H1-receptor antagonist . It is also related to or classified as ethylenediamine derivative , aromatic ether .


The molecule <smiles>C1CCC[C@]2([C@]13C4=C(C[C@@H]2N(CC3)C)C=CC(=C4)OC)[H].Br.O</smiles> <smiles>C1CCC[C@]2([C@]13C4=C(C[C@@H]2N(CC3)C)C=CC(=C4)OC)[H].Br.O</smiles> is the hydrobromide and monohydrate of the antitussive drug dextromethorphan.  It is also related to or classified as hydrobromide  . It is also related to or classified as hydrate .


The molecule <smiles>O=[Ce]=O</smiles> is a metal oxide with formula CeO2. It is used for polishing glass, in coatings for infra-red filters to prevent reflection, and as an oxidant and catalyst in organic synthesis. It is a cerium molecular entity and a metal oxide.


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]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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[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> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[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 beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the beta-GlcNAc residue distal to the reducing end carries an alpha-L-Fuc residue via a (1->3) linkage and the GlcNAc residue at the reducing end carries an alpha-L-Fuc residue via a (1->6) linkage. It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>COc1cc(CC(C)N)c(OC)cc1I</smiles> <smiles>COc1cc(CC(C)N)c(OC)cc1I</smiles> is an organoiodine compound that is amphetamine bearing two methoxy substituents at positions 2 and 5 as well as an iodo substituent at position 4. Its functional parent is amphetamine .  It is also related to or classified as organoiodine compound  . It is also related to or classified as amphetamines , dimethoxybenzene .


The molecule <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H]([C@H]3C2=CO1)C(=O)C(\C)=C\C</smiles> <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H]([C@H]3C2=CO1)C(=O)C(\C)=C\C</smiles> is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbut-2-enoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum. It has the role of Chaetomium metabolite .  It is also related to or classified as organochlorine compound  . It is also related to or classified as gamma-lactone  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotricyclic compound , azaphilone .


The molecule <smiles>C1C[C@H](N(C1)C(=O)CNC(=O)C[NH3+])C(=O)[O-]</smiles> is a tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Pro. Major microspecies at pH 7.3. It is a tautomer of a Gly-Gly-Pro.


The molecule <smiles>C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H](C)O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N</smiles> <smiles>C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H](C)O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N</smiles> is A fourteen-membered heterodetic cyclic peptide comprising the sequence Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys cyclised by a disulfide bridge between the two Cys residues at positions 3 and 14. It is also related to or classified as heterodetic cyclic peptide , peptide hormone .


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F</smiles> is (6R,7R,8S)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-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>C[C@@H](O)[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H]([C@H]3C2=CO1)C(=O)[C@@H](C)[C@H](C)O</smiles> <smiles>C[C@@H](O)[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H]([C@H]3C2=CO1)C(=O)[C@@H](C)[C@H](C)O</smiles> is an  azaphilone that is the 12beta-hydroxy derivative of chaetoviridin C. It has been isolated from Chaetomium globosum. Its functional parent is chaetoviridin C .  It is also related to or classified as secondary alcohol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as gamma-lactone  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotricyclic compound , azaphilone , beta-hydroxy ketone .


The molecule <smiles>C1C=C[C@@H]([C@@H](C1=O)N)C(=O)O</smiles> is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have S-configuration. It is an enantiomer of a (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(O)=O</smiles> is A 43-membered microcin composed of Val, Gly, Ile, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Ser, Cys, Gly, Gly, Gln, Gly, Gly, Gly, Cys, Gly, Gly, Cys, Ser, Asn, Gly, Cys, Ser, Gly, Gly, Asn, Gly, Gly, Ser, Gly, Gly, Ser, Gly, Ser, His and Ile residues joined in sequence. It has the role of DNA synthesis inhibitor . Its functional parent is mature microcin B18 zwitterion . It is also related to or classified as microcin .


The molecule <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)CC)=C3C2=CO1</smiles> <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)CC)=C3C2=CO1</smiles> is an  azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbutanoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum.  It is also related to or classified as organochlorine compound  . It is also related to or classified as gamma-lactone  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotricyclic compound , azaphilone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine having a dodecanoyl group at the 1-position and a pentacosanoyl group at the 2-position. It has the role of epitope . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[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)O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-lactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antigen.


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)CN4CCOCC4)CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)CN4CCOCC4)CO</smiles> is (2S,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CCN(CC1)C1(CCCCC1)c1cccs1</smiles> <smiles>C1CCN(CC1)C1(CCCCC1)c1cccs1</smiles> is A tertiary amino compound that consists of cyclohexane having piperidin-1-yl and thiophen-2-yl groups attached at position 1. A dissociative anaesthetic drug with halluccinogenic and stimulant effects. Its effects are similar to those of phencyclidine (PCP, an analogue with the thienyl group replaced by phenyl), but it is rather more potent. It has the role of central nervous system stimulant . It has the role of hallucinogen . It has the role of NMDA receptor antagonist . It has the role of neuroprotective agent . It is also related to or classified as piperidines , thiophenes , tertiary amino compound .


The molecule <smiles>[NH3+]CCCC([NH3+])C(O)=O</smiles> <smiles>[NH3+]CCCC([NH3+])C(O)=O</smiles> is ornithinium(2+). It is a conjugate acid of ornithinium(1+) . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)[C@@H](C)O)=C3C2=CO1</smiles> <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)[C@@H](C)O)=C3C2=CO1</smiles> is an azaphilone that is the 4'-epimer of chaetoviridin A. It has been isolated from Chaetomium globosum. It has the role of Chaetomium metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as gamma-lactone  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotricyclic compound , azaphilone , beta-hydroxy ketone .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)N3)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a lactam obtained via formal condensation of the carboxy group of an N-acetylneuraminyl residue and the amino group of the adjacent galactosamine residue in the ganglioside (2S,3R,4E)-3-hydroxy-2-(stearoylamino)octadec-4-en-1-yl N-acetylneuraminyl-(2->3)-beta-D-galactosaminyl-(1->4)-beta-D-glucoside. It is an oxaspiro compound, an azaspiro compound, a lactam and a ganglioside derivative.


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC</smiles> is [(8S,9S,10S)-6-(3-methoxyphenyl)sulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1CC(NC1=O)c1c(O)cc(O)c2c1oc(-c1ccc(O)cc1)c(O)c2=O</smiles> <smiles>CC1CC(NC1=O)c1c(O)cc(O)c2c1oc(-c1ccc(O)cc1)c(O)c2=O</smiles> is A tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7 and 4' and a 4-methyl-5-oxopyrrolidin-2-yl group at position 8. It has the role of plant metabolite . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as pyrrolidin-2-ones  .


The molecule <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@H](C)O)=C3C2=CO1</smiles> <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@H](C)O)=C3C2=CO1</smiles> is an  azaphilone that is the 5'-epimer of chaetoviridin A. It has been isolated from Chaetomium globosum. It has the role of Chaetomium metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as gamma-lactone  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotricyclic compound , azaphilone , beta-hydroxy ketone .


The molecule <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is A HPETE that is (5Z,8Z,10E,12R,14Z)-icosa-5,8,10,14-tetraenoic acid with the hydroperoxy group located at position 12 (the R-enantiomer). It has the role of mouse metabolite . Its functional parent is icosa-5,8,10,14-tetraenoic acid . It is a conjugate acid of 12(R)-HPETE(1-) . It is also related to or classified as HPETE .


The molecule <smiles>[2H][C@@](C(=O)O)(C([2H])([2H])[2H])N</smiles> is a deuterated compound that is L-alanine in which the alpha-hydrogen and the three methyl hydrogens are replaced by deuterium. It is a L-alpha-amino acid, an alanine and a deuterated compound.


The molecule <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)C(\C)=C\C)=C3C2=CO1</smiles> <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)C(\C)=C\C)=C3C2=CO1</smiles> is an  azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbut-2-enoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum. It has the role of Chaetomium metabolite .  It is also related to or classified as organochlorine compound  . It is also related to or classified as gamma-lactone  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotricyclic compound , azaphilone .


The molecule <smiles>CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)[O-])[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[O-]</smiles> is a monocarboxylic acid anion obtained from the deprotonation of the 3-hydroxy and 7-carboxy groups of carminic acid. Major species at pH 7.3. It is a monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a carminic acid.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9S,10R)-16-(benzenesulfonamido)-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-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NC1CSNC1=O</smiles> <smiles>NC1CSNC1=O</smiles> is A thiazolidinone that is 1,2-thiazolidin-3-one bearing an amino substituent at position 4. Its functional parent is 1,2-thiazolidine . It is also related to or classified as thiazolidinone .


The molecule <smiles>[C@@]12(O[C@@]3(C(C(Cl)=C4C([C@]3([H])[C@]1(C(O[C@@H]([C@H]2C)C)=O)[H])=COC(=C4)/C=C/C(CC)C)=O)C)O</smiles> <smiles>[C@@]12(O[C@@]3(C(C(Cl)=C4C([C@]3([H])[C@]1(C(O[C@@H]([C@H]2C)C)=O)[H])=COC(=C4)/C=C/C(CC)C)=O)C)O</smiles> is an organic heterotetracyclic compound with formula C23H27ClO6 isolated from Chaetomium globosum. It exhibits antifungal activity against plant pathogenic fungi. It has the role of antifungal agent . It has the role of Chaetomium metabolite . It is also related to or classified as delta-lactone  . It is also related to or classified as organochlorine compound  . It is also related to or classified as lactol  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotetracyclic compound .


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)OC)C(=C3C)CCC(=O)O)C=C</smiles> is the 2(1),2(2),17-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)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid.


The molecule <smiles>C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)O</smiles> <smiles>C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)O</smiles> is A differentiation-inducing factor that is hexaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at position 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells. It has the role of signalling molecule . It has the role of eukaryotic metabolite . Its functional parent is (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one . It is a conjugate acid of 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one(1-) . It is also related to or classified as dichlorobenzene  . It is also related to or classified as monomethoxybenzene , resorcinols , differentiation-inducing factor .


The molecule <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@@H](C)O)=C3C2=CO1</smiles> <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@@H](C)O)=C3C2=CO1</smiles> is an  azaphilone  that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. Isolated from Chaetomium globosum, it exhibits natifungal activity against plant pathogenic fungi. It has the role of antifungal agent . It has the role of Chaetomium metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as gamma-lactone  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotricyclic compound , azaphilone , beta-hydroxy ketone .


The molecule <smiles>N[C@@H](CCCNC(N)=O)C(O)=O</smiles> <smiles>N[C@@H](CCCNC(N)=O)C(O)=O</smiles> is the L-enantiomer of citrulline. It has the role of micronutrient . It has the role of protective agent . It has the role of nutraceutical . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as citrulline  .


The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1[C@@H](C[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)(C)CO)O</smiles> is a triterpenoid saponin that is the monosaccharide derivative of (3beta,6beta)-3,6,23-trihydroxyolean-12-en-28-oic acid. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a beta-D-glucoside, a monosaccharide derivative, a carboxylic ester and a triol. It derives from a hydride of an oleanane.


The molecule <smiles>CCCCCCC[C@@H](C\C=C\CCC(O)=O)OC</smiles> <smiles>CCCCCCC[C@@H](C\C=C\CCC(O)=O)OC</smiles> is Lyngbic acid. It has the role of metabolite . It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[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> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[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 hexasaccharide derivative that is alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the two GlcNAc residues each carry an alpha-L-Fuc residue via a (1->3) linkage. It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>CCCCCC(CC(=O)[O-])O</smiles> is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxyoctanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 3-hydroxy fatty acid anion and a hydroxyoctanoate. It is a conjugate base of a 3-hydroxyoctanoic acid.


The molecule <smiles>COC(\C=C\CO)=C\C(=O)N1[C@@H](C)C=CC1=O</smiles> <smiles>COC(\C=C\CO)=C\C(=O)N1[C@@H](C)C=CC1=O</smiles> is Palmyrrolinone. It has the role of metabolite . It is also related to or classified as dicarboximide  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the N-acetyl-beta-D-glucosaminyl residue distal to the reducing end carries an alpha-L-fucosyl residue via a (1->3) linkage. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is dianion of dTDP-4-dehydro-6-deoxy-alpha-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is an intermediate in dTDP-rhamnose biosynthesis. It has a role as a human metabolite. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-alpha-D-glucose.


The molecule <smiles>COC1=CC(=O)S[C@@H](CO)C1</smiles> <smiles>COC1=CC(=O)S[C@@H](CO)C1</smiles> is Thiopalmyrone. It has the role of metabolite . It is also related to or classified as organosulfur heterocyclic compound .


The molecule <smiles>C1(=NC(=NN1)N)N</smiles> is an aromatic amine that is 1,2,4-triazole substituted at positions 3 and 5 by amino groups. It has a role as an antineoplastic agent, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor and a DNA synthesis inhibitor. It is a member of triazoles and an aromatic amine.


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)C(F)(F)F</smiles> <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)C(F)(F)F</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-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>C1COCCC1C(=O)N2CC3(C2)[C@@H]([C@@H](N3CCC(F)(F)F)CO)C4=CC=CC=C4</smiles> <smiles>C1COCCC1C(=O)N2CC3(C2)[C@@H]([C@@H](N3CCC(F)(F)F)CO)C4=CC=CC=C4</smiles> is [(2R,3R)-2-(hydroxymethyl)-3-phenyl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-6-yl]-(4-oxanyl)methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1C2=C(C=CC=C2)C2=C3C(C=CN=C13)=CC=N2</smiles> <smiles>O=C1C2=C(C=CC=C2)C2=C3C(C=CN=C13)=CC=N2</smiles> is A copyrine alkaloid with formula C15H8N2O, extracted from several plants including the stem bark of Cananga odorata. It is a heme biosynthesis inhibitor and exhibits antifungal and anticancer properties. It has the role of antifungal agent . It has the role of plant metabolite . It is also related to or classified as alkaloid  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>CC1=C(C(=CC=C1)C)N([C@H](C)C(=O)OC)C(=O)C2=CC=CO2</smiles> is a methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate that has R configuration. It is a methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate and a D-alanine derivative. It is an enantiomer of a (S)-furalaxyl.


The molecule <smiles>c1ccc-2c(c1)-c1nccc3ccnc-2c13</smiles> <smiles>c1ccc-2c(c1)-c1nccc3ccnc-2c13</smiles> is Eupolauridine. It has the role of metabolite . It is also related to or classified as naphthyridine derivative .


The molecule <smiles>S([C@]1(N(C(=O)[C@@](OC)(CC=2C3=C(C=CC=C3)NC2)NC1=O)C)CO)C</smiles> <smiles>S([C@]1(N(C(=O)[C@@](OC)(CC=2C3=C(C=CC=C3)NC2)NC1=O)C)CO)C</smiles> is Chetocochliodin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1COCCN1[C@@H]2[C@H]([C@H](CC2=O)OCC3=CC=C(C=C3)C4=CC=CC=C4)CC/C=C\\CCC(=O)O</smiles> is a (4Z)-7-{5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl}hept-4-enoic acid in which the stereocentres at positions 1, 2 and 5 have R-, R- and S-configuration respectively. It is a conjugate acid of a (1R,2R,5S)-AH23848(1-). It is an enantiomer of a (1S,2S,5R)-AH23848.


The molecule <smiles>ONC(=O)CP(O)(O)=O</smiles> <smiles>ONC(=O)CP(O)(O)=O</smiles> is the hydroxamate of phosphonoacetic acid. Its functional parent is acetic acid . It is also related to or classified as hydroxamic acid , organic phosphonate .


The molecule <smiles>OC(=O)[C@H]1CSCN1</smiles> <smiles>OC(=O)[C@H]1CSCN1</smiles> is an optically active version of thioproline having D-configuration. It has the role of antioxidant . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as thioproline  .


The molecule <smiles>[O-][n+]1ccc2ccnc3-c4ccccc4-c1c23</smiles> <smiles>[O-][n+]1ccc2ccnc3-c4ccccc4-c1c23</smiles> is Eupolauridine N-oxide. It has the role of metabolite . It is also related to or classified as naphthyridine derivative .


The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O</smiles> is a 5-HETrE consisting of (6E,8Z,11Z)-icosatrienoic acid in which the 5-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite.


The molecule <smiles>O[As](=O)([O-])[O-].[Na+].[Na+]</smiles> is an inorganic sodium salt composed from sodium cations and arsenate dianions in a 2:1 ratio. It has a role as a poison. It contains an arsenate(2-).


The molecule <smiles>[O-]S(C[C@H]([C@@H](O)C=O)O)(=O)=O</smiles> <smiles>[O-]S(C[C@H]([C@@H](O)C=O)O)(=O)=O</smiles> is dOI: 10.1021/acscatal.1c04321. Its functional parent is D-erythrose . It is also related to or classified as alkanesulfonate oxoanion  .


The molecule <smiles>COc1cccc2C(=O)c3nccc4ccnc(-c12)c34</smiles> <smiles>COc1cccc2C(=O)c3nccc4ccnc(-c12)c34</smiles> is 11-Methoxysampangine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of genistein 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a genistein 7-O-beta-D-glucoside.


The molecule <smiles>COc1cc(cc(OC)c1O)\C=C\CO</smiles> <smiles>COc1cc(cc(OC)c1O)\C=C\CO</smiles> is sinapyl alcohol in which the configuration of the propenyl double bond is E.  It is one of the main monolignols. It has the role of monolignol . It is also related to or classified as sinapyl alcohol  .


The molecule <smiles>COc1ccc-2c(c1)-c1[n+]([O-])ccc3ccnc-2c13</smiles> <smiles>COc1ccc-2c(c1)-c1[n+]([O-])ccc3ccnc-2c13</smiles> is 9-Methoxyeupolauridine 1-oxide. It has the role of metabolite . It is also related to or classified as naphthyridine derivative .


The molecule <smiles>CCCNC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> <smiles>CCCNC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> is 1-[[(2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-1-methyl-3-propylurea. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)OC(=O)C8=CC(=C(C=C8)OC)OC)OC(=O)C)O</smiles> is a steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a beta-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-[2-O-(3,4-dimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides and Galtonia candicans, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, an acetate ester, a benzoate ester, a cholestanoid, a steroid saponin and a 17-hydroxy steroid. It derives from a 3,4-dimethoxybenzoic acid.


The molecule <smiles>OC\C=C\c1ccc(O)cc1</smiles> <smiles>OC\C=C\c1ccc(O)cc1</smiles> is 4-Hydroxycinnamyl alcohol with E-configuration of the propenyl double bond. It is one of the main monolignols. It has the role of monolignol . Its functional parent is (E)-cinnamyl alcohol .  It is also related to or classified as 4-hydroxycinnamyl alcohol  . It is also related to or classified as phenols  . It is also related to or classified as phenylpropanoid .


The molecule <smiles>S1S[C@@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@@H](OC)[C@@H]7S[C@@]5(C4=O)C[C@H]6C7=O)C[C@H]3C(C2)=O</smiles> <smiles>S1S[C@@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@@H](OC)[C@@H]7S[C@@]5(C4=O)C[C@H]6C7=O)C[C@H]3C(C2)=O</smiles> is Amphiepicoccin G. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Oc1ccc-2c(c1)-c1nccc3ccnc-2c13</smiles> <smiles>Oc1ccc-2c(c1)-c1nccc3ccnc-2c13</smiles> is 8-Hydroxyeupolauridine. It has the role of metabolite . It is also related to or classified as naphthyridine derivative .


The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O</smiles> is a thiamine phosphate having an O-triphosphate moiety. It has a role as a mouse metabolite. It is a conjugate acid of a thiamine(1+) triphosphate(1-) and a thiamine(1+) triphosphate(4-).


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)N[C@@H](CC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1c[nH]c2nc(N)nc(=O)c2n1</smiles> <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)N[C@@H](CC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1c[nH]c2nc(N)nc(=O)c2n1</smiles> is the organophosphate oxoanion and tetracarboxylic acid anion formed from tatiopterin by loss of a proton from the phospho group and from each of the four carboxy groups; major microspecies present at pH 7.3. It is also related to or classified as tetracarboxylic acid anion , organophosphate oxoanion .


The molecule <smiles>CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O</smiles> <smiles>CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O</smiles> is A pentacyclic triterpenoid that is  betulinic acid carrying an additional  alpha-hydroxy group at position 2. It has been isolated from Breynia fruticosa. It has the role of plant metabolite . Its functional parent is betulinic acid . It is also related to or classified as pentacyclic triterpenoid , dihydroxy monocarboxylic acid .


The molecule <smiles>N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O</smiles> is A modified amino acid generated by enzymic means from L-homocysteine and L-serine. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as cystathionine  .


The molecule <smiles>CN1CCCC2=CC=CC=C21</smiles> is a tertiary amine consisting of 1,2,3,4-tetrahydroquinoline having an N-methyl substituent. It is a member of quinolines and a tertiary amine.


The molecule <smiles>[H][C@]12N[C@@H](C)C(=O)N1c1ccccc1[C@@]21C[C@@H]2C(=O)N[C@@](C)(O1)c1nc3ccccc3c(=O)n21</smiles> <smiles>[H][C@]12N[C@@H](C)C(=O)N1c1ccccc1[C@@]21C[C@@H]2C(=O)N[C@@](C)(O1)c1nc3ccccc3c(=O)n21</smiles> is A fumiquinazoline obtained by oxidative spirocyclisation of fumiquinazoline A. It is also related to or classified as azaspiro compound , oxaspiro compound , organic heteroheptacyclic compound , fumiquinazoline , imidazoindole .


The molecule <smiles>Cl.CN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> <smiles>Cl.CN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> is the hydrochloride salt of mepivacaine. It is used as a local anaesthetic. It has the role of local anaesthetic . Its functional parent is mepivacaine . It is also related to or classified as hydrochloride , piperidinecarboxamide .


The molecule <smiles>OC(=O)CC(C(O)=O)C(=O)C(O)=O</smiles> <smiles>OC(=O)CC(C(O)=O)C(=O)C(O)=O</smiles> is A tricarboxylic acid consisting of 2-oxoglutaric acid having a further carboxy group at the 3-position. It is a substrate of the citric acid cycle. It has the role of fundamental metabolite . Its functional parent is 2-oxoglutaric acid . It is a conjugate acid of oxalatosuccinate(3-) . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>CC(=C)CSC1=NC2=C(C3=CC=CC=C3N2)N=N1</smiles> is a triazinoindole that is 5H-[1,2,4]triazino[5,6-b]indole which is substituted at position 3 by a (2-methylprop-2-en-1-yl)thio group. A potent inhibitor of midasin which is an essential protein for eukaryotic ribosome biogenesis. It is a triazinoindole and an organic sulfide.


The molecule <smiles>CCC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3CCCC3)CO)C4=CC=C(C=C4)C=CC</smiles> <smiles>CCC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3CCCC3)CO)C4=CC=C(C=C4)C=CC</smiles> is LSM-42461. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n2c1nc1ccccc1c2=O</smiles> <smiles>C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n2c1nc1ccccc1c2=O</smiles> is A fumiquinazoline that consists of pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione bearing a methyl substituent at position 1 and an indol-3-yl group at position 4. It is also related to or classified as indoles , fumiquinazoline , pyrazinoquinazoline .


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@H](O)C[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12</smiles> <smiles>CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](O)C[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12</smiles> is A pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 1 and 3 respectively (the 1beta,3beta-stereoisomer). It has been isolated from Breynia fruticosa. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>CS(=O)(=O)N1CCCCN2[C@@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> <smiles>CS(=O)(=O)N1CCCCN2[C@@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> is 3-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)OCC(CO)O</smiles> is a mycolate ester formed by esterification of (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid with the 1-OH of glycerol. It has a role as an antigen. It derives from a glycerol and a (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid.


The molecule <smiles>[H][C@]12N[C@@H](C)C(=O)N1c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n12</smiles> <smiles>[H][C@]12N[C@@H](C)C(=O)N1c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n12</smiles> is A fumiquinazoline that consists of imidazoindole and pyrazinoquinazoline units connected by a methylene group. It is also related to or classified as fumiquinazoline , imidazoindole , pyrazinoquinazoline .


The molecule <smiles>N[C@@H](CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1)C(O)=O</smiles> <smiles>N[C@@H](CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1)C(O)=O</smiles> is an L-phenylalanine derivative that is L-phenylalanine substituted by a benzoyl group at position 4. It is a photoreactive unnatural amino acid that acts as a photo cross-linking probe when incorporated into proteins. It is also related to or classified as benzenes , aromatic ketone , L-phenylalanine derivative .


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@H](O)C[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12</smiles> <smiles>CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](O)C[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12</smiles> is A pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 1 and 3 respectively (the 1beta,3alpha-stereoisomer). It has been isolated from Breynia fruticosa. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)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 (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA(4-).


The molecule <smiles>CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-42486. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2CO)C(=O)C)CN(C(C)C)C(=O)COC</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2CO)C(=O)C)CN(C(C)C)C(=O)COC</smiles> is LSM-42484. It is also related to or classified as benzenes , ring assembly , azetidines .


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@H](O)CC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12</smiles> <smiles>CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](O)CC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12</smiles> is A  pentacyclic triterpenoid that is lup-20(29)-ene substituted by a beta-hydroxy group at position 1 and 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 secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone .


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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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 .


The molecule <smiles>CCCC\C=C/CCCCCCCCCCCC=C</smiles> <smiles>CCCC\C=C/CCCCCCCCCCCC=C</smiles> is an unbranched nineteen-carbon alkadiene with a double bond between C-1 and C-2 and a cis-double bond between C-14 and C-15. It is also related to or classified as alkadiene  .


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c2ccccc2)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@H]2[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@@]3([H])O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H](CO)O[C@@]([H])(O[C@@H]4[C@@H](O[C@]5([H])O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]5OC(=O)\C=C\c5ccccc5)[C@H](C)O[C@@]([H])(O[C@H]5[C@H](C)O[C@@]6([H])O[C@@H]7[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]7O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]6[C@@H]5O)[C@@H]4OC(=O)CCCCCCCCCCC)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c2ccccc2)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@H]2[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@@]3([H])O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H](CO)O[C@@]([H])(O[C@@H]4[C@@H](O[C@]5([H])O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]5OC(=O)\C=C\c5ccccc5)[C@H](C)O[C@@]([H])(O[C@H]5[C@H](C)O[C@@]6([H])O[C@@H]7[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]7O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]6[C@@H]5O)[C@@H]4OC(=O)CCCCCCCCCCC)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is purgin I. It has the role of metabolite . It is also related to or classified as oligosaccharide  . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])C[NH+]=C(N)NP(=O)([O-])[O-]</smiles> is conjugate base of N(omega)-phospho-L-arginine having anionic carboxy and phosphate groups and protonated amino and guanidino nitrogens. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a N(omega)-phospho-L-arginine.


The molecule <smiles>[H][C@@](COC(=O)CCCCC\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>[H][C@@](COC(=O)CCCCC\C=C/CCCCCCCC)(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 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are 7Z-hexadecenoyl and 5Z,8Z,11Z,14Z-icosatetraenoyl respectively. It has the role of mouse metabolite . Its functional parent is arachidonic acid . Its functional parent is (Z)-hexadec-7-enoic acid . It is also related to or classified as phosphatidylcholine 36:5  .


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](OC(=O)\C=C\c2ccccc2)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@H]2[C@H](C)O[C@@]3([H])O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H]2O)[C@H](OC(=O)CCCCCCCCC)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](OC(=O)\C=C\c2ccccc2)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@H]2[C@H](C)O[C@@]3([H])O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H]2O)[C@H](OC(=O)CCCCCCCCC)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is purginoside II. It has the role of metabolite . It is also related to or classified as oligosaccharide  . It is also related to or classified as hexanoate ester  .


The molecule <smiles>C1[C@@H]([C@H](C(=O)[C@H]([C@H]1NC2=CC=C(C=C2)[N+](=O)[O-])O)O)CO</smiles> is a secondary amino compound, a substituted aniline, a C-nitro compound, a cyclic ketone, a triol and a secondary alpha-hydroxy ketone.


The molecule <smiles>C1=CC(=C(C(=C1)O)O)C(=O)O</smiles> is a dihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 3. It occurs naturally in Phyllanthus acidus and in the aquatic fern Salvinia molesta. It has a role as a human xenobiotic metabolite and a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,3-dihydroxybenzoate.


The molecule <smiles>CCCCCCCCCCCCCCCCCC=C</smiles> <smiles>CCCCCCCCCCCCCCCCCC=C</smiles> is an unbranched nineteen-carbon alkene with one double bond between C-1 and C-2. It has the role of plant metabolite . It has the role of bacterial metabolite . It is also related to or classified as alkene  .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O[C@]2([H])O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2OC(=O)\C=C\c2ccccc2)[C@H](C)O[C@@]([H])(O[C@H]2[C@H](C)O[C@@]3([H])O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H]2O)[C@@H]1OC(=O)CCCCCCCCC</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O[C@]2([H])O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2OC(=O)\C=C\c2ccccc2)[C@H](C)O[C@@]([H])(O[C@H]2[C@H](C)O[C@@]3([H])O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H]2O)[C@@H]1OC(=O)CCCCCCCCC</smiles> is purginoside I. It has the role of metabolite . It is also related to or classified as oligosaccharide  .


The molecule <smiles>C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 4'. It has a role as an anti-inflammatory agent and an antineoplastic agent. It is a member of chalcones and a member of phenols.


The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of procyanidin B4. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B4.


The molecule <smiles>CC(=O)NCCC[C@H](N)C(O)=O</smiles> <smiles>CC(=O)NCCC[C@H](N)C(O)=O</smiles> is an N(5)-acyl-L-ornithine in which the the acyl group is specified as acetyl. It is also related to or classified as N(5)-acetylornithine  . It is also related to or classified as N(5)-acyl-L-ornithine  . It is also related to or classified as acetyl-L-ornithine  .


The molecule <smiles>CCCCCCCCCCCCCCCC=C</smiles> <smiles>CCCCCCCCCCCCCCCC=C</smiles> is an unbranched seventeen-carbon alkene with one double bond between C-1 and C-2. It is produced by the Carrion beetles. It has the role of pheromone . It has the role of animal metabolite . It is also related to or classified as alkene  .


The molecule <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCNC(=O)C[C@@H](N)CCCN)NC(C)=O</smiles> <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCNC(=O)C[C@@H](N)CCCN)NC(C)=O</smiles> is Nbeta-acetylstreptothricin E. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylethanolamine 38:5 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine. It is a tautomer of a 1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine.


The molecule <smiles>CC[C@H](C(=O)O)N</smiles> is an optically active form of alpha-aminobutyric acid having D-configuration. It is an alpha-aminobutyric acid and a D-alpha-amino acid. It is an enantiomer of a L-alpha-aminobutyric acid.


The molecule <smiles>[H][C@@](COC(=O)CCCCC\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>[H][C@@](COC(=O)CCCCC\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are 7Z-hexadecenoyl and 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl respectively. It is also related to or classified as phosphatidylcholine 38:7  .


The molecule <smiles>[H][C@]12NC(N[C@@H]3O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]3NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)=N[C@]1([H])C(=O)NC[C@H]2O</smiles> <smiles>[H][C@]12NC(N[C@@H]3O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]3NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)=N[C@]1([H])C(=O)NC[C@H]2O</smiles> is streptothricin E. It has the role of metabolite . It is also related to or classified as amino sugar .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol. It has a role as a mouse metabolite and a human metabolite. It derives from a hydride of a 5alpha-cholestane.


The molecule <smiles>CC(C)=CCc1ccc(O)c2c1oc1cc(C)c3OC[C@@H]([C@@H](O)c3c1c2=O)C(C)=C</smiles> <smiles>CC(C)=CCc1ccc(O)c2c1oc1cc(C)c3OC[C@@H]([C@@H](O)c3c1c2=O)C(C)=C</smiles> is A pyranoxanthene that is 2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one bearing hydroxy substituents at positions 1 and 11 as well as a prop-1-en-2-yl group at position 2, a methyl substituent at position 5 and a 3,3-dimethylallyl group at position 8. 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 cyclic ketone , pyranoxanthene .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6S,7S,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-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@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN</smiles> <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN</smiles> is (-)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoylstreptothricin E. It has the role of metabolite . It is also related to or classified as amino sugar .


The molecule <smiles>C([C@@H]([C@H]([C@H](C(=O)CO)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of keto-L-tagatose 6-phosphate; major species at pH 7.3. It is a conjugate base of a keto-L-tagatose 6-phosphate. It is an enantiomer of a keto-D-tagatose 6-phosphate(2-).


The molecule <smiles>C1=CC=C(C=C1)CC(C(=O)O)[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate acid of phenylalanine, arising from protonation of the amino group. It is a conjugate acid of a phenylalanine.


The molecule <smiles>C(=O)(O)CCC=1OC(C(=C(C1)O)C(=O)C)=O</smiles> <smiles>C(=O)(O)CCC=1OC(C(=C(C1)O)C(=O)C)=O</smiles> is an oxo monocarboxylic acid that is propionic acid carrying a 3-acetyl-4-hydroxy-2-oxo-2H-pyran-6-yl group at position 3; it is produced by the fungus Aspergillus oryzae. It has the role of fungal metabolite . It is also related to or classified as oxo monocarboxylic acid , methyl ketone , 2-pyranones , aromatic ketone .


The molecule <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCN)NC(C)=O</smiles> <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCN)NC(C)=O</smiles> is (+)-(2S,3S,4R,7alpha)-10-de-O-carbamoyl-12-O-carbamoyl-Nbeta-acetylstreptothricin F. It has the role of metabolite . It is also related to or classified as amino sugar .


The molecule <smiles>CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is conjugate base of 15(S)-HPETE arising from deprotonation of the carboxylic acid function. It has the role of human metabolite . It is also related to or classified as HPETE anion .


The molecule <smiles>CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CCN4CCOCC4</smiles> is a member of the class of pyrrolidin-2-ones that is N-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by phenyl groups, and one of the hydrogens at the 4 position is substituted by a 2-(morpholin-4-yl)ethyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as the hydrochloride or the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It is a member of morpholines and a member of pyrrolidin-2-ones.


The molecule <smiles>C(/C(=C/C1=CC=C(C=C1)I)/S)(O)=O</smiles> <smiles>C(/C(=C/C1=CC=C(C=C1)I)/S)(O)=O</smiles> is an organoiodine compound that is acrylic acid in which the vinylic hydrogens at positions 2 and 3 are replaced by mercapto and 4-iodophenyl groups respectively (the Z geoisomer). It has the role of apoptosis inhibitor . It has the role of calpain inhibitor . Its functional parent is trans-cinnamic acid .  It is also related to or classified as organoiodine compound  . It is also related to or classified as cinnamic acids , thioenol .


The molecule <smiles>[H][C@]12N\C(N[C@@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCN)NC(C)=O</smiles> <smiles>[H][C@]12N\C(N[C@@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCN)NC(C)=O</smiles> is (-)-(2R,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-Nbeta-acetylstreptothricin F. It has the role of metabolite . It is also related to or classified as amino sugar .


The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O</smiles> is a CMP-N-acyl-beta-neuraminic acid in which the N-acyl group is glycoloyl. It has a role as a mouse metabolite. It is a conjugate acid of a CMP-N-glycoloyl-beta-neuraminate(2-).


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2CO)(C)C</smiles> is a tricyclic triterpenoid that is pentalenene in which one of the hydrogens of the allylic methyl group is substituted by a hydroxy group. It is a primary alcohol and a sesquiterpenoid. It derives from a pentalenene.


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)N[C@@H](CC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)c1c[nH]c2nc(N)nc(=O)c2n1</smiles> <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)N[C@@H](CC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)c1c[nH]c2nc(N)nc(=O)c2n1</smiles> is A pterin derivative that is an aspartyl derivative of sarcinapterin with a 7-proton instead of a 7-methyl group in the methanopterin moiety. Its functional parent is sarcinapterin . It is a conjugate acid of tatiopterin(5-) . It is also related to or classified as pterins .


The molecule <smiles>[H][C@@]1(N\C(N[C@]1([H])C(O)=O)=N/[C@@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCN)NC(C)=O)[C@H](O)CN</smiles> <smiles>[H][C@@]1(N\C(N[C@]1([H])C(O)=O)=N/[C@@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCN)NC(C)=O)[C@H](O)CN</smiles> is (+)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-Nbeta-acetylstreptothricin F acid. It has the role of metabolite . It is also related to or classified as amino sugar .


The molecule <smiles>C/C/1=C\\C[C@@H](/C(=C/C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O3)C)OC(=O)C)/C)O</smiles> is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a cembrane diterpenoid, a gamma-lactone, an acetate ester, an epoxide, a secondary alcohol and a macrocycle.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. 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> <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 A methanopterin derivative in which the methanopterin is modified by amide formation with L-glutamic acid. It is a conjugate acid of sarcinapterin(4-) . It is also related to or classified as methanopterins .


The molecule <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCN)NC(C)=O</smiles> <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCN)NC(C)=O</smiles> is (-)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-Nbeta-acetylstreptothricin F. It has the role of metabolite . It is also related to or classified as amino sugar .


The molecule <smiles>N[C@@H](CS)C(O)=O</smiles> <smiles>N[C@@H](CS)C(O)=O</smiles> is an optically active form of cysteine having L-configuration. It has the role of flour treatment agent . It has the role of EC 4.3.1.3 (histidine ammonia-lyase) inhibitor . It has the role of human metabolite . It is a conjugate acid of L-cysteinate(1-) . It is also related to or classified as cysteine  . It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as serine family amino acid , proteinogenic amino acid .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC1=C(C(=C2C=CSC2=C1O)O)SC</smiles> is a 1-benzothiophene that is 1-benzothiophene-4,7-diol bearing additional methylthio and 3,7,11,15,19,23-hexamethyltetracosyl substituents at positions 5 and 6 respectively It has a role as a metabolite. It is a member of 1-benzothiophenes, an organic sulfide and a member of hydroquinones.


The molecule <smiles>C1CC(C1)C(=O)NC[C@H]2[C@H]([C@@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> <smiles>C1CC(C1)C(=O)NC[C@H]2[C@H]([C@@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> is N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]cyclobutanecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=[O+][Fe-3]2345ON1CCC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCN(O2)C(C)=[O+]3)NC(=O)[C@H](CCCN(O4)C(C)=[O+]5)NC1=O</smiles> <smiles>CC1=[O+][Fe-3]2345ON1CCC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCN(O2)C(C)=[O+]3)NC(=O)[C@H](CCCN(O4)C(C)=[O+]5)NC1=O</smiles> is A member of the class of ferrichromes that is an iron(III) chelate of the homodetic cyclic hexapeptide cyclo(glycyl-L-serylglycyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl). It has the role of metabolite . It is also related to or classified as ferrichromes  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](C[C@]12C)OC(C)=O)[C@H](C)[C@H]1CC[C@H](C)C(=O)O1</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](C[C@]12C)OC(C)=O)[C@H](C)[C@H]1CC[C@H](C)C(=O)O1</smiles> is A withanolide that is (22R,25S)-22,26-epoxycholest-4-en-26-one substituted by an oxo group at position 3 and an alpha-acetoxy group at position 11. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent . It has the role of coral metabolite . It is also related to or classified as delta-lactone  .  It is also related to or classified as acetate ester  .  It is also related to or classified as enone  . It is also related to or classified as organic heterotetracyclic compound , cholestanoid , withanolide .


The molecule <smiles>CCC(CCCCCCC[C@@H]1CC[C@H]([C@H](N1)CO)O)O</smiles> is a piperidine alkaloid that is a hydroxypiperidine with a hydroxy group at position C-3, a hydroxymethyl group at C-2, and an 8-hydroxydecyl group at C-6. It has a role as a metabolite. It is a hydroxypiperidine and a piperidine alkaloid.


The molecule <smiles>C[C@H](O)[C@H](O)C1CNc2nc(N)[nH]c(=O)c2N1</smiles> <smiles>C[C@H](O)[C@H](O)C1CNc2nc(N)[nH]c(=O)c2N1</smiles> is 5,6,7,8-Tetrahydrobiopterin in which the 1,2-dihydroxypropyl side-chain has L-erythro-configuration. It is also related to or classified as 5,6,7,8-tetrahydrobiopterin  .


The molecule <smiles>CCC1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2</smiles> <smiles>CCC1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2</smiles> is an imidazolidine-2,4-dione (hydantoin) in which the imidazolidine nucleus carries a methyl group at N-3 and has ethyl and phenyl substituents at C-5. An anticonvulsant, it is no longer available in the USA or the UK but is still studied largely because of its interesting hydroxylation polymorphism. It has the role of anticonvulsant . It is also related to or classified as imidazolidine-2,4-dione .


The molecule <smiles>B([C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C)(O)O.Cl</smiles> is a hydrochloride resulting from the formal reaction of equimolar amounts of Ac-(D)Phe-Pro-boroArg-OH and hydrogen chloride. A thrombin (Factor IIa) inhibitor, thereby acting as an anticoagulant. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and an anticoagulant. It contains an Ac-(D)Phe-Pro-boroArg-OH(1+).