The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@H](O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]3[C@@H]([C@@H](O[C@@H]([C@H]3O)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)NC(C[C@@H](C(=O)[O-])[NH3+])=O)NC(=O)C)O)NC(=O)C)O)O[C@@H]8O[C@@H]([C@@H]([C@H]8O)O)CO</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@H](O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]3[C@@H]([C@@H](O[C@@H]([C@H]3O)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)NC(C[C@@H](C(=O)[O-])[NH3+])=O)NC(=O)C)O)NC(=O)C)O)O[C@@H]8O[C@@H]([C@@H]([C@H]8O)O)CO</smiles> is an amino acid zwitterion that is the zwitterionic form of N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[Eu+3]</smiles> <smiles>[Eu+3]</smiles> is europium(3+).  It is also related to or classified as monoatomic trication  . It is also related to or classified as europium cation , elemental europium .


The molecule <smiles>CC(=O)NCCCC(N)CC(O)=O</smiles> <smiles>CC(=O)NCCCC(N)CC(O)=O</smiles> is A member of the class of beta-amino acids that is the N(6)-acetyl derivative of 3,6-diaminohexanoic acid. Its functional parent is hexanoic acid . It is a conjugate acid of 6-acetamido-3-aminohexanoate . It is also related to or classified as acetamides , beta-amino acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O</smiles> is a galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 4 has been converted into its sulfate derivative. It derives from a N-acetyl-beta-D-galactosamine.


The molecule <smiles>C[C@H]1N(CCN2C1=NN=C2C1=NC(C)=NS1)C(=O)C1=CC=C(F)C=C1</smiles> <smiles>C[C@H]1N(CCN2C1=NN=C2C1=NC(C)=NS1)C(=O)C1=CC=C(F)C=C1</smiles> is A triazolopyrazine that is 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine substituted by 3-methyl-1,2,4-thiadiazol-5-yl, 4-fluorobenzoyl and methyl groups at positions 3, 7, and 8R, respectively. It is a prescription medicine used to reduce moderate to severe vasomotor symptoms due to menopause. It has the role of neurokinin-3 receptor antagonist . It is also related to or classified as tertiary carboxamide  .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as benzamides , thiadiazoles , triazolopyrazine .


The molecule <smiles>C1=CC=C(C=C1)CCOC(=O)CC2=CNC3=CC=CC=C32</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of indole-3-acetic acid with the hydroxy group of 2-phenylethanol. It has a role as an antifungal agent and a fungal metabolite. It is a member of indoles and a carboxylic ester. It derives from a 2-phenylethanol and an indole-3-acetic acid.


The molecule <smiles>CCSC</smiles> <smiles>CCSC</smiles> is A methyl sulfide derivative in which a sulfur atom is substituted by one methyl and one ethyl group.  It is also related to or classified as methyl sulfide  . It is also related to or classified as ethyl sulfide .


The molecule <smiles>O1C(C1C(OCC)=O)(C2=CC=CC=C2)C</smiles> <smiles>O1C(C1C(OCC)=O)(C2=CC=CC=C2)C</smiles> is Phenylmethylglycidic ester. It is also related to or classified as epoxide  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>[H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)[NH2+]C(=O)c1cccc4O[Fe-3]56(Oc7cccc(C(=O)[NH2+]2)c7O5)(Oc2cccc(C(=O)[NH2+]3)c2O6)Oc14</smiles> <smiles>[H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)[NH2+]C(=O)c1cccc4O[Fe-3]56(Oc7cccc(C(=O)[NH2+]2)c7O5)(Oc2cccc(C(=O)[NH2+]3)c2O6)Oc14</smiles> is an iron chelate that is (3S,7S,11S)-3,7,11-triamino-1,5,9-trioxacyclododecane-2,6,10-trione in which each nitrogen has been acylated by a 2,3-dihydroxybenzoyl group, the six phenolic oxygen atoms being coordinated to Fe(III). It is a conjugate acid of ferrienterobactin(3-) . It is also related to or classified as Fe(III)-complexed siderophore .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino trisaccharide consisting of an N-glycoloylneuraminosyl residue linked alpha(2->6) to a lactose moiety. It is also related to or classified as amino trisaccharide .


The molecule <smiles>C1=CC(=C2C(=C1)C(C3=C(C2=O)N4C(C5=C3C(=CC(=C5)C)O)(OC([C@@]4([C@H](CC)C)[H])=O)[H])=O)O</smiles> <smiles>C1=CC(=C2C(=C1)C(C3=C(C2=O)N4C(C5=C3C(=CC(=C5)C)O)(OC([C@@]4([C@H](CC)C)[H])=O)[H])=O)O</smiles> is A organic heteropentacyclic compound that is 1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridine which carries oxo groups at positions 2, 8 and 13, methyl group at position 5, hydroxy groups at positions 7 and 12, and a (2R)-butan-2-yl group at position 1. It is a mixture of epimers at the hemiaminal carbon (position 3a). It is also related to or classified as p-quinones , polyphenol , organic heteropentacyclic compound , jadomycin .


The molecule <smiles>CCCCC[C@H](/C=C/C=C\\CCCCCCCC(=O)O)OO</smiles> is the (R)-enantiomer of 13-HPODE It derives from an octadeca-9,11-dienoic acid. It is a conjugate acid of a 13(R)-HPODE(1-). It is an enantiomer of a 13(S)-HPODE.


The molecule <smiles>CNC(=S)S</smiles> <smiles>CNC(=S)S</smiles> is A member of the class of dithiocarbamic acids that is dithiocarbamic acid in which a hydrogen attached to the amino group has been replaced by a methyl group. It is used (most widely as the corresponding sodium salt, metam-sodium) as an agricultural pesticide, mainly as a broad spectrum soil fumigant for the control of weeds, nematodes, soil-borne insects and fungi. It has the role of proinsecticide . It has the role of profungicide . It has the role of proherbicide . It has the role of pronematicide . It is a conjugate acid of metam(1-) .  It is also related to or classified as dithiocarbamic acids  . It is also related to or classified as organosulfur insecticide .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CC/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-). It is a conjugate base of a (2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA.


The molecule <smiles>C[C@@H](CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@@H](CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyisobutyryl-CoA; principal microspecies at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)S(=O)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)[O-]</smiles> is a non-proteinogenic dipeptide formed from L-gamma-glutamic acid and hercynyl-L-cysteine sulfoxide residues. It is an intermediate in the synthesis of ergothioneine, a compound found in certain fungi and mycobacteria. It has a role as a fungal metabolite. It is an ammonium betaine, a dipeptide and a sulfoxide. It derives from a L-cysteine and a L-histidine. It is a conjugate acid of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide(1-).


The molecule <smiles>O[C@H](CCCCCCC/C=C\C[C@H](O)CC/C=C\CC)CCCCCC(O)=O</smiles> <smiles>O[C@H](CCCCCCC/C=C\C[C@H](O)CC/C=C\CC)CCCCCC(O)=O</smiles> is Wuhanic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C\C1=C/CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1</smiles> <smiles>C\C1=C/CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1</smiles> is A germacranolide with anthelminthic, antiparasitic and antiviral activities. It has the role of metabolite . It has the role of antiinfective agent . It has the role of antiparasitic agent . It has the role of anthelminthic drug . It has the role of antineoplastic agent . It has the role of antiviral drug . It is also related to or classified as heterobicyclic compound , germacranolide .


The molecule <smiles>C1=CC(=CC=C1C2C(OC3=C(C2=O)C=CC(=C3)O)O)O</smiles> is a hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 2, 7 and 4'. It is a hydroxyisoflavanone and a lactol.


The molecule <smiles>O(CCC(C)C)C(=O)C=1C(O)=CC=CC1</smiles> <smiles>O(CCC(C)C)C(=O)C=1C(O)=CC=CC1</smiles> is Isoamyl salicylate. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O</smiles> is prostaglandin G2. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of prostaglandin G2(1-) . It is also related to or classified as prostaglandins G  .


The molecule <smiles>CCOP(=O)(OCC)OC1=NC(=NC(=C1)C)C(C)C</smiles> is an organic phosphate that is diethyl hydrogen phosphate in which the hydrogen of the hydroxy group has been replaced by a 6-methyl-2-(propan-2-yl)pyrimidin-4-yl group. It is a metabolite of the pesticide diazinon. It has a role as a marine xenobiotic metabolite. It is an organic phosphate and a member of pyrimidines.


The molecule <smiles>C\C1=C/CC\C(C)=C\[C@@H](O)[C@@H](CC1)C(=C)C([O-])=O</smiles> <smiles>C\C1=C/CC\C(C)=C\[C@@H](O)[C@@H](CC1)C(=C)C([O-])=O</smiles> is 6alpha-hydroxygermacra-1(10),4,11(13)-trien-12-oate. Its functional parent is costunolide . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C12=C(C=CC=C1)CC=3C2=C(C(=CC3)O)O</smiles> <smiles>C12=C(C=CC=C1)CC=3C2=C(C(=CC3)O)O</smiles> is A member of the class of  hydroxyfluorenes that is 9H-fluorene substituted by hydroxy groups at positions 3 and 4. It has the role of mouse metabolite . It is also related to or classified as hydroxyfluorenes .


The molecule <smiles>[C@@H]([C@@H]([C@@H](/C=C(/C([C@H]([C@H]([C@@H](CCCC)C)O)C)=O)\C)OC)O)(C(N[C@H](CC=1C=C(C(=CC1)O)Cl)C(=O)[O-])=O)OC</smiles> <smiles>[C@@H]([C@@H]([C@@H](/C=C(/C([C@H]([C@H]([C@@H](CCCC)C)O)C)=O)\C)OC)O)(C(N[C@H](CC=1C=C(C(=CC1)O)Cl)C(=O)[O-])=O)OC</smiles> is major microspecies at pH 7.3. It is also related to or classified as carboxylic acid anion  . It is also related to or classified as phenols  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>CN(C)CCC1=C2C(=C(C(=C1SC)OC)OC)SSC3=C(C(=C(C(=C3S2)OC)OC)SC)CCN(C)C</smiles> is an organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an animal metabolite, an antineoplastic agent and a marine metabolite. It is an aromatic ether, an aryl sulfide, an organosulfur heterocyclic compound, an organic heterotricyclic compound and a tertiary amino compound.


The molecule <smiles>C1=CC=C(C=C1)CCOC(CC2=CNC3=CC=CC=C23)=O</smiles> <smiles>C1=CC=C(C=C1)CCOC(CC2=CNC3=CC=CC=C23)=O</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of indole-3-acetic acid with the hydroxy group of 2-phenylethanol. It has the role of antifungal agent . It has the role of fungal metabolite . Its functional parent is indole-3-acetic acid . Its functional parent is 2-phenylethanol .  It is also related to or classified as carboxylic ester  . It is also related to or classified as indoles .


The molecule <smiles>CCCCCCC(C(=O)[O-])[NH3+]</smiles> is an alpha-amino acid zwitterion that is 2-aminooctanoic acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 2-aminooctanoic acid.


The molecule <smiles>O(C1=CC=C(CCC(=O)C)C=C1)C(=O)C</smiles> <smiles>O(C1=CC=C(CCC(=O)C)C=C1)C(=O)C</smiles> is Cuelure. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>P(=O)(O)(OCCN)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)OO2)=O</smiles> <smiles>P(=O)(O)(OCCN)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)OO2)=O</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . Its functional parent is prostaglandin H2 . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as prostanoid  . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>O(CC1=CC=C(OC)C=C1)C(=O)CCC</smiles> <smiles>O(CC1=CC=C(OC)C=C1)C(=O)CCC</smiles> is 4-Methoxybenzyl butanoate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O)C(=O)O)O)O</smiles> is a tetrasaccharide composed of three alpha-D-Kdo residues and one acetylated beta-glucosamine residue (at the reducing end). It is a partial structure of chlamydial lipopolysaccharide (LPS). It is an alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-D-GlcNAc and a glucosamine oligosaccharide.


The molecule <smiles>O(C=1C(O)=C(C(=O)C1OC)C(=O)/C=C/C2=CC=CC=C2)C</smiles> <smiles>O(C=1C(O)=C(C(=O)C1OC)C(=O)/C=C/C2=CC=CC=C2)C</smiles> is Linderone. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C1(=CC(=C2C(=C1)C3=C(OC2=O)[C@]4([C@@H](C[C@@]3(O)C)OC)OC([C@@H](C4)O)=O)O)OC</smiles> <smiles>C1(=CC(=C2C(=C1)C3=C(OC2=O)[C@]4([C@@H](C[C@@]3(O)C)OC)OC([C@@H](C4)O)=O)O)OC</smiles> is A benzochromene that is benzo[c]chromen-6-one which is substituted by hydroxy groups at positions 1, 4 and 7, methoxy groups at positions 3 and 9, a methyl group at position 1, and a 2-carboxy-2-hydroxyethyl group at position 4, and in which the carboxy group has undergone condensation with the 4-hydroxy group to afford the corresponding spirocyclic lactone. It is active against the pathogenic bacteria Agrobacterium tumefaciens, Bacillus subtilis, Pseudomonas lachrymans, Ralstonia solanacearum, Staphylococcus hemolyticus, and Xanthomonas vesicatoria, with MIC values in the range 25-100 mug/mL. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as tertiary alcohol  . 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 oxaspiro compound , benzochromene .


The molecule <smiles>CC1=CC(=O)C(=C(C1=O)OC)OC</smiles> is a derivative of benzoquinone carrying a 5-methyl substituent; and methoxy substituents at positions 2 and 3. The core structure of the ubiquinone group of compounds. It has a role as an Escherichia coli metabolite and a human metabolite.


The molecule <smiles>CC(=O)C1=CC=C(C)S1</smiles> <smiles>CC(=O)C1=CC=C(C)S1</smiles> is A thiophene that is substituted by acetyl and methyl groups at positions 2 and 5, respectively. It has the role of flavouring agent . It is also related to or classified as thiophenes , methyl ketone , aromatic ketone .


The molecule <smiles>P(=O)(O)(OCCN)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)=O</smiles> <smiles>P(=O)(O)(OCCN)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)=O</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . Its functional parent is prostaglandin G2 .  It is also related to or classified as prostanoid  . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine  . It is also related to or classified as hydroperoxy fatty ester .


The molecule <smiles>COC(=O)CCCCCC(C(=C)C(=O)O)C(=O)OC</smiles> is a tensyuic acid that is tensyuic acid B in which the non-conjugated carboxy group has been converted to the corresponding methyl ester. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid and a methyl ester. It derives from a tensyuic acid B.


The molecule <smiles>[C@@H]([C@@H]([C@@H](/C=C(/C([C@H]([C@H]([C@@H](CCCC)C)O)C)=O)\C)OC)O)(C(N[C@H](CC=1C=C(C(=CC1)O)Cl)C(=O)[O-])=O)OCC</smiles> <smiles>[C@@H]([C@@H]([C@@H](/C=C(/C([C@H]([C@H]([C@@H](CCCC)C)O)C)=O)\C)OC)O)(C(N[C@H](CC=1C=C(C(=CC1)O)Cl)C(=O)[O-])=O)OCC</smiles> is major microspecies at pH 7.3. It is also related to or classified as carboxylic acid anion  . It is also related to or classified as phenols  . It is also related to or classified as monochlorobenzenes .


The molecule <smiles>C[C@@H]1C(=CCC[C@]1(C)CC[C@]2(C=CC3=C(C(=CC(=C3O2)OC)OC)O)C)C</smiles> is a sesquiterpenoid that is 6,8-dimethoxy-2,2-dimethyl-2H-chromen-5-ol in which the hydrogen of one of the methyl groups at position 2 is replaced by a [(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]methyl group. It is isolated from an Okinawan sponge Spongia sp.SS-1037 and shows moderate cytotoxicity against L1210 murine leukemia and KB human epidermoid carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpenoid, a member of chromenes, a member of phenols and an aromatic ether.


The molecule <smiles>COC(C)OC</smiles> <smiles>COC(C)OC</smiles> is an acetal that is dimethoxymethane substituted by a methyl group at position 1. It has the role of flavouring agent . It has the role of plant metabolite . Its functional parent is dimethoxymethane . It is also related to or classified as diether , acetal .


The molecule <smiles>Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12</smiles> <smiles>Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12</smiles> is A benzochromenone that is 6H-benzo[c]chromen-6-one which is substituted by a methyl group at position 1 and by hydroxy groups at positions 3, 7, and 9. It is the most important mycotoxin produced by the black mould Alternaria species, which are the most common mycoflora infecting small grain cereals worldwide. It has the role of metabolite . It has the role of mycotoxin . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It is also related to or classified as phenols  . It is also related to or classified as benzochromenone .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])NC(=O)C)O</smiles> is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as acetyl; major species at pH 7.3. It is a conjugate base of a N-acetylsphingosine 1-phosphate.


The molecule <smiles>CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)C=C1</smiles> <smiles>CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)C=C1</smiles> is an S-glycosyl compound that is 1-thio-beta-L-xylopyranose in which the anomeric hydroxy group is replaced by a 4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl group and the thiol is replaced by a methylsulfanediyl group. It is an inhibitor of SGLT1 and SGLT2 that is approved to reduce the risk of cardiovascular death, hospitalization for heart failure, and urgent heart failure visit in adults with heart failure or type 2 diabetes mellitus, chronic kidney disease, and other cardiovascular risk. It has the role of sodium-glucose transport protein subtype 1 inhibitor . It has the role of hypoglycemic agent . It has the role of antihypertensive agent . It has the role of sodium-glucose transport protein subtype 2 inhibitor . It has the role of cardioprotective agent . It is also related to or classified as C-glycosyl compound , S-glycosyl compound , aromatic ether , monochlorobenzenes .


The molecule <smiles>[C@@H]1(C(C=C[C@@H]1/C=C/[C@H](C/C=C\CC)O)=O)C/C=C\CCCC(=O)O</smiles> <smiles>[C@@H]1(C(C=C[C@@H]1/C=C/[C@H](C/C=C\CC)O)=O)C/C=C\CCCC(=O)O</smiles> is A member of the class of prostaglandins A that is prosta-5,10,13,17-tetraen-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S,17Z-stereoisomer). It has the role of mammalian metabolite . It is a conjugate acid of prostaglandin A3(1-) . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as prostaglandins A  .


The molecule <smiles>C[C@H]1CNC(=O)C2=C3N=C(N[C@H](C)C4=CC(F)=CC=C4O1)C=CN3N=C2</smiles> <smiles>C[C@H]1CNC(=O)C2=C3N=C(N[C@H](C)C4=CC(F)=CC=C4O1)C=CN3N=C2</smiles> is an azamacrocycle with formula C18H18FN5O2. It is a tyrosine kinase inhibitor (highly potent against ROS1, TRKA-C, and ALK) used for the treatment of locally advanced or metastatic ROS1-positive non-small cell lung cancer. It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It is also related to or classified as secondary carboxamide  .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as cyclic ether , pyrazolopyrimidine , azamacrocycle .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(C=3OC(CC(=O)C3C(O)=C2C)C4=CC=C(OC)C=C4)C)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(C=3OC(CC(=O)C3C(O)=C2C)C4=CC=C(OC)C=C4)C)CO</smiles> is Matteucinol 7-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COC1=C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O</smiles> is a quercetin O-glucoside that is 3-O-methylquercetin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum and Lepisorus contortus. It has a role as a metabolite and a plant metabolite. It is a quercetin O-glucoside, a beta-D-glucoside and a monosaccharide derivative.


The molecule <smiles>C=1C2=C(C(=CC1O)C)C3=C(C(O2)=O)C(=CC(=C3)OC)O</smiles> <smiles>C=1C2=C(C(=CC1O)C)C3=C(C(O2)=O)C(=CC(=C3)OC)O</smiles> is A benzochromenone that is alternariol in which the hydroxy group at position 9 has been converted into the corresponding methyl ether. A natural product found in Chaetomium globosum as well as being one of the two most important compounds belonging to the group of Altenaria mycotoxins. It has the role of mycotoxin . It has the role of antifungal agent . It has the role of fungal metabolite . Its functional parent is alternariol . It is also related to or classified as aromatic ether , benzochromenone .


The molecule <smiles>C(CCCC(=O)O)CCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is the 1,6-dicarboxy derivative of hexane. It has a role as a human metabolite. It is a conjugate acid of a suberate(2-) and a suberate.


The molecule <smiles>[NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O</smiles> is dianion of bis-gamma-glutamylcystine arising from deprotonation of all four carboxy groups and protonation of both amino groups; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>C1CC1(N)P(=O)([O-])[O-]</smiles> is an organophosphonate oxoanion resulting from the removal of two protons from the phosphonic acid group of 1-aminocyclopropylphosphonic acid. It derives from a phosphonate(2-). It is a conjugate base of a 1-aminocyclopropylphosphonate(1-).


The molecule <smiles>NC1(CCN(CC1)C1=C2C=CNC2=NC=N1)C(=O)N[C@@H](CCO)C1=CC=C(Cl)C=C1</smiles> <smiles>NC1(CCN(CC1)C1=C2C=CNC2=NC=N1)C(=O)N[C@@H](CCO)C1=CC=C(Cl)C=C1</smiles> is an aminopiperidine that is piperidine substituted by 7H-pyrrolo[2,3-d]pyrimidin-4-yl, amino, and [(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]aminocarbonyl groups at positions 1, 4, and 4, respectively. It is a pan-AKT kinase inhibitor used in combination with fulvestrant for the treatment of adult patients with hormone receptor (HR)-positive, human epidermal growth factor receptor 2 (HER2)-negative, locally advanced or metastatic breast cancer with one or more PIK3CA/AKT1/PTEN-alterations. It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as primary alcohol  . It is also related to or classified as pyrrolopyrimidine , aminopiperidine , piperidinecarboxamide , monochlorobenzenes .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion that is the dianion of ADP-D-ribose(2-) arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C[C@H](CCC=C1CC1)[C@H]2CC[C@@H]3[C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C</smiles> is a cholestanoid that zymosterol in which the two methyl groups at positions 26 and 27 have been replaced by a cyclopropane ring. It has a role as a Brassica napus metabolite and a sterol methyltransferase inhibitor. It is a 3beta-sterol, a cholestanoid and a member of cyclopropanes. It derives from a zymosterol. It derives from a hydride of a 5alpha-cholestane.


The molecule <smiles>O1C(CC(=O)C2=C1C=CC(O)=C2O)C3=CC=C(OC)C=C3</smiles> <smiles>O1C(CC(=O)C2=C1C=CC(O)=C2O)C3=CC=C(OC)C=C3</smiles> is 5,6-Dihydroxy-4'-methoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)[O-]</smiles> is a phenolate anion obtained by deprotonation of 1-hydroxy group of methyl aklanonate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a methyl aklanonate.


The molecule <smiles>C1=CC=CC=C1C[C@@H](C(=O)O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)CCCCC(=O)O)=O)Cl</smiles> <smiles>C1=CC=CC=C1C[C@@H](C(=O)O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)CCCCC(=O)O)=O)Cl</smiles> is A synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by replacement of the methyl group  at position 3 of the isochromene ring with a 4-carboxybutyl group. It has the role of hapten . Its functional parent is ochratoxin A . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organochlorine compound  .   It is also related to or classified as N-acyl-L-phenylalanine  . It is also related to or classified as isochromanes , diastereoisomeric mixture .


The molecule <smiles>CC1=CC=C(CN2N=CC3=C2NC(=N3)C2=CC=C(C=C2)N2CCN(CC2)C(=O)CCC2=CNC3=C2C=CC=C3)C=C1</smiles> <smiles>CC1=CC=C(CN2N=CC3=C2NC(=N3)C2=CC=C(C=C2)N2CCN(CC2)C(=O)CCC2=CNC3=C2C=CC=C3)C=C1</smiles> is an imidazopyrazole that is 1,6-dihydroimidazo[4,5-c]pyrazole substituted by 4-methylbenzyl and 4-{4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl}phenyl groups at positions 1 and 5, respectively. It is a novel inhibitor of the Hedgehog signaling pathway. It has the role of Hedgehog signaling pathway inhibitor . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as imidazopyrazole , indoles , toluenes , N-acylpiperazine , N-arylpiperazine .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)[O-])O)C)C</smiles> is a steroid acid anion that is the conjugate base of 3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)[O-])O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O</smiles> is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as (R)-2-hydroxylignoceroyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OC[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)O)NC(=O)C)CO)O)O</smiles> is a branched amino oligosaccharide that is a tetradecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear tetrasaccharide unit [linked (1->3)]. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>OC(=O)CCC(N)C</smiles> <smiles>OC(=O)CCC(N)C</smiles> is 4-amino-pentanoic acid. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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)NC(=O)C)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having alpha-L-fucosyl and N-acetyl-beta-D-glucosaminyl residues attached at positions 3 and 4 respectively. It has a role as a carbohydrate allergen.


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](OC(=O)C=2C(OC)=CC=CC2)[C@@H]1OC=3C=C4OC(=C(O)C(=O)C4=C(O)C3)C5=CC=C(O)C=C5)C</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](OC(=O)C=2C(OC)=CC=CC2)[C@@H]1OC=3C=C4OC(=C(O)C(=O)C4=C(O)C3)C5=CC=C(O)C=C5)C</smiles> is Gladiatoside C2. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N</smiles> is a tripeptide composed of three L-glutamic acid units joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid.


The molecule <smiles>CC(C)=CCC\C(C)=C\CNC(=O)C1CC1</smiles> <smiles>CC(C)=CCC\C(C)=C\CNC(=O)C1CC1</smiles> is an N-(3,7-dimethylocta-2,6-dien-1-yl)cyclopropanecarboxamide in which the double bond at position 2 adopts an E-configuration. It has the role of flavouring agent . It is also related to or classified as N-(3,7-dimethylocta-2,6-dien-1-yl)cyclopropanecarboxamide  .


The molecule <smiles>[C@]12([C@@H]([C@](O[C@]3(O1)[C@H]([C@H](O[C@]3(CC2=O)C)C)C(=O)OC)([C@H](C)/C=C(\C)/C=C/C(=C/4\C(NCC4=O)=O)/[O-])[H])C)[H]</smiles> <smiles>[C@]12([C@@H]([C@](O[C@]3(O1)[C@H]([C@H](O[C@]3(CC2=O)C)C)C(=O)OC)([C@H](C)/C=C(\C)/C=C/C(=C/4\C(NCC4=O)=O)/[O-])[H])C)[H]</smiles> is an organic anion resulting from the deprotonation of the enol moiety of nocamycin I. The major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as organic anion .


The molecule <smiles>COC(=O)/C=C\\C(=O)OC</smiles> is a maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with methanol. It is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. It is a maleate ester, a diester and a methyl ester. It derives from a methanol.


The molecule <smiles>O1CC23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C</smiles> <smiles>O1CC23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C</smiles> is Gibberellin A113. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>OC(=O)CC[C@@H](N)C</smiles> <smiles>OC(=O)CC[C@@H](N)C</smiles> is 4S-aminopentanoic acid. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-galactoside having a 2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It derives from a 2-naphthol.


The molecule <smiles>CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N1C(C(CCCNC(N)=N)C1=O)C(O)=O</smiles> <smiles>CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N1C(C(CCCNC(N)=N)C1=O)C(O)=O</smiles> is an azetidinecarboxylic acid that consists of 4-oxoazetidine-2-carboxylic acid bearing tert-butylcarbamoyl)piperazin-1-ylcarbonyl and 3-guanidinopropyl groups at positions 1 and 3 respectively.  It is also related to or classified as beta-lactam  . It is also related to or classified as guanidines , azetidinecarboxylic acid , N-carbamoylpiperazine .


The molecule <smiles>CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3</smiles> is a dihydroxyflavanone that is pinocembrin substituted by a methyl group at position 8. It has been isolated from the buds of Cleistocalyx operculatus. It has a role as a plant metabolite. It is a dihydroxyflavanone and a (2S)-flavan-4-one. It derives from a pinocembrin.


The molecule <smiles>O(CCC)C(=O)C=1OC=CC1</smiles> <smiles>O(CCC)C(=O)C=1OC=CC1</smiles> is Propyl 2-furoate. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>[C@]12([C@@H]([C@](O[C@]3(O1)[C@H]([C@H](O[C@]3(CC2=O)C)C)C(=O)O)([C@H](C)/C=C(\C)/C=C/C(=C/4\C(NCC4=O)=O)/O)[H])C)[H]</smiles> <smiles>[C@]12([C@@H]([C@](O[C@]3(O1)[C@H]([C@H](O[C@]3(CC2=O)C)C)C(=O)O)([C@H](C)/C=C(\C)/C=C/C(=C/4\C(NCC4=O)=O)/O)[H])C)[H]</smiles> is an organic heterotricyclic compound and tetramic acid derivative isolated from a mutant strain of Saccharothrix syringae. Nocamycin E exhibits considerably lower antibacterial activity than the corresponding methyl ester, nocamycin I. It has the role of bacterial metabolite . It is a conjugate acid of nocamycin E(2-) .    It is also related to or classified as enol  . It is also related to or classified as tetramic acids , monocarboxylic acid , organic heterotricyclic compound , spiroketal , gamma-lactam , olefinic compound .


The molecule <smiles>CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O</smiles> is an alkyl sulfate that is the mono-7-ethyl-2-methylundecan-4-yl ester of sulfuric acid. It is a conjugate base of a tetradecyl sulfate.


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)C(=O)O</smiles> is a naphthoic acid that is naphthalene carrying a carboxy group at position 2. It has a role as a xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 2-naphthoate.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)O</smiles> is an icosatrienoic acid having three cis- double bonds at positions 11, 14 and 17. It is a fatty acid 20:3 and an omega-3 fatty acid. It is a conjugate acid of an (11Z,14Z,17Z)-icosatrienoate.


The molecule <smiles>CC[C@@H](OC1=CC(CN(CCCOC2=CC=C(OC)C=C2)C2=NC3=CC=CC=C3O2)=CC=C1)C(O)=O</smiles> <smiles>CC[C@@H](OC1=CC(CN(CCCOC2=CC=C(OC)C=C2)C2=NC3=CC=CC=C3O2)=CC=C1)C(O)=O</smiles> is A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazol-2-amine in which the amino hydrogens are replaced by 3-[(1R)-1-carboxypropoxy]benzyl and 3-(4-methoxyphenoxy)propyl groups. It is a selective peroxisome proliferator-activated receptor (PPAR)-alpha agonist that is used for the treatment of hyperlipidaemia. It has the role of antilipemic drug . It has the role of hepatoprotective agent . It has the role of PPARalpha agonist . It is also related to or classified as monocarboxylic acid , aromatic amine , tertiary amino compound , 1,3-benzoxazoles , methoxybenzenes .


The molecule <smiles>[O-]C(=O)Cc1ccccc1</smiles> <smiles>[O-]C(=O)Cc1ccccc1</smiles> is A monocarboxylic acid anion that is the conjugate base of phenylacetic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is acetate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC(/C(/[C@H]1C/C=C\CCCC([O-])=O)=C/C[C@H](CCCCC)O)=O</smiles> <smiles>C1=CC(/C(/[C@H]1C/C=C\CCCC([O-])=O)=C/C[C@H](CCCCC)O)=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-Delta(12)-prostaglandin J2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>C[C@@H](C1=CC=CC=C1)[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of (2S,3S)-beta-methylphenylalanine; major species at pH 7.3. It is a tautomer of a (2S,3S)-beta-methylphenylalanine.


The molecule <smiles>NC(Cc1ccccc1)C([O-])=O</smiles> <smiles>NC(Cc1ccccc1)C([O-])=O</smiles> is an aromatic amino-acid anion that is the conjugate base of phenylalanine, arising from deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion , aromatic amino-acid anion .


The molecule <smiles>C(=O)(N)NS(=O)(=O)NC(=O)N</smiles> is a sulfuric amide and a member of ureas. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor.


The molecule <smiles>[He++]</smiles> <smiles>[He++]</smiles> is helium(2+). It is also related to or classified as monoatomic dication  . It is also related to or classified as monoatomic helium .


The molecule <smiles>OC(CCCCCCCCC(OC)=O)CCCC</smiles> <smiles>OC(CCCCCCCCC(OC)=O)CCCC</smiles> is 10-Hydroxymyristic acid methyl ester. It is also related to or classified as aliphatic alcohol  .


The molecule <smiles>[Pb+4]</smiles> <smiles>[Pb+4]</smiles> is lead(4+). It is also related to or classified as monoatomic tetracation  . It is also related to or classified as lead cation .


The molecule <smiles>C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C</smiles> is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a beta-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy residue at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a trisaccharide derivative and a triterpenoid saponin. It derives from a hydride of an ursane.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC=3C=C4OC(=C(O[C@@H]5OC[C@@](O)([C@H]5O)CO)C(=O)C4=C(O)C3)C6=CC=C(O)C=C6)CO[C@@H]7O[C@H]([C@H](O)[C@@H](O)[C@H]7O)C</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC=3C=C4OC(=C(O[C@@H]5OC[C@@](O)([C@H]5O)CO)C(=O)C4=C(O)C3)C6=CC=C(O)C=C6)CO[C@@H]7O[C@H]([C@H](O)[C@@H](O)[C@H]7O)C</smiles> is Kaempferol 3-apioside-7-rhamnosyl-(1->6)-(2''-(E)-caffeoylglactoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12C[C@@H](CC[C@@]1(C)CCC[C@H]2C)C(C)C</smiles> <smiles>[H][C@@]12C[C@@H](CC[C@@]1(C)CCC[C@H]2C)C(C)C</smiles> is eudesmane. It is also related to or classified as sesquiterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C([C@@H](C(=O)O)N)O</smiles> is a hydroxy-L-tryptophan which carries a hydroxy group at position 3. It is a non-proteinogenic L-alpha-amino acid and a hydroxy-L-tryptophan.


The molecule <smiles>OP(O)(F)=O</smiles> <smiles>OP(O)(F)=O</smiles> is fluorophosphoric acid. It is also related to or classified as fluorine molecular entity , phosphoric acid derivative .


The molecule <smiles>CCCCCC/C=C\\C=C\\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</smiles> is a (3E,5Z)-dienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (3E,5Z)-dodecadienoyl-CoA; major species at pH 7.3. It is a (3E,5Z)-dienoyl-CoA(4-), a medium-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (3E,5Z)-dodecadienoyl-CoA.


The molecule <smiles>[H+].C1=CC(=C(C(=C1)Cl)CO[C@@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl</smiles> is an organic cation obtained by protonation of the imidazole group of (R)-isoconazole. It is a conjugate acid of a (R)-isoconazole. It is an enantiomer of a (S)-isoconazole(1+).


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O</smiles> is A nucleoside 3'-phosphate(2-) obtained by deprotonation of the phosphate OH groups of guanosine 3'-monophosphate (GMP); mjor species at pH 7.3. It is also related to or classified as nucleoside 3'-phosphate(2-)  .


The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)NC([H])=O)C)(=O)O)(=O)O)[C@H](C1)O</smiles> <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)NC([H])=O)C)(=O)O)(=O)O)[C@H](C1)O</smiles> is A dTDP-sugar having 4-formamido-4,6-dideoxy-alpha-D-glucose as the sugar component. Its functional parent is dTDP-alpha-D-glucose . It is a conjugate acid of dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose(2-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C5N=C(NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C8N=C(NC9=O)N)COP(=O)(O)O)O)O)N=C(NC2=O)N</smiles> is a polynucleotide comprised of guanosine units connected via 3'->5' phosphodiester linkages. It contains a GMP 3'-end residue, a GMP 5'-end residue and a guanosine 5'-monophosphate residue.


The molecule <smiles>CCCCC(C)/C=C(\\C)/C=C/C(=O)NC1=C[C@]([C@@H](CC1=O)O)(/C=C/C=C/C=C/C(=O)NC2=C(CCC2=O)O)O</smiles> is a polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by an (E,E)-4,6-dimethyldeca-2,4-dienoyl group. TMC-1C is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is an enone, a cyclic ketone, a polyene antibiotic, an enol, a secondary alcohol, a tertiary alcohol, an enamide and a secondary carboxamide.


The molecule <smiles>CCCCCC[C@@H]([C@@H](C)O)N1C=NC2=C(N=CN=C21)N.Cl</smiles> is a hydrochloride salt obtained by reaction of (2R,3S)-EHNA with one equivalent of hydrochloric acid. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE2) (IC50 = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and an EC 3.5.4.4 (adenosine deaminase) inhibitor. It contains a (2R,3S)-EHNA(1+).


The molecule <smiles>N=C=O</smiles> <smiles>N=C=O</smiles> is A colourless, volatile, poisonous inorganic compound with the formula HNCO; the simplest stable chemical compound that contains carbon, hydrogen, nitrogen, and oxygen, the four most commonly-found elements in organic chemistry and biology. It is a conjugate acid of cyanate . It is also related to or classified as hydracid  . It is also related to or classified as one-carbon compound .


The molecule <smiles>NCCCCNCCCN</smiles> <smiles>NCCCCNCCCN</smiles> is A triamine that is the 1,5,10-triaza derivative of decane. It has the role of autophagy inducer . It has the role of geroprotector . It has the role of fundamental metabolite . It is also related to or classified as triamine  . It is also related to or classified as polyazaalkane .


The molecule <smiles>CCCCCCC(=O)C(O)=O</smiles> <smiles>CCCCCCC(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is octanoic acid carrying an oxo group at position 2. It has the role of surfactant . Its functional parent is octanoic acid . It is a conjugate acid of 2-oxooctanoate . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC3=C(O)C(O)=C(C=C3)C(=O)/C=C/C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC3=C(O)C(O)=C(C=C3)C(=O)/C=C/C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is Okanin 4'-O-(2''-O-caffeoyl-6''-O-p-coumaroylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[O-]P([O-])(F)=O</smiles> <smiles>[O-]P([O-])(F)=O</smiles> is fluoridophosphate. It is also related to or classified as fluorine molecular entity , phosphoric acid derivative .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O.N.N.N.[Pt]</smiles> is a cisplatin-modified (di)nucleotide in which cisplatin has formed an adduct with one molecule of dGMP and one molecule of ammonia.


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(CCCCCCCC(=O)[O-])O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 9-HOTrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a 9-HOTrE.


The molecule <smiles>Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A C-nitro compound comprising phenol having three nitro substtituents at the 2-, 4- and 6-positions. It has the role of antiseptic drug . It has the role of fixative . It has the role of explosive . Its functional parent is phenol . Its functional parent is 1,3,5-trinitrobenzene . It is a conjugate acid of picrate anion . It is also related to or classified as C-nitro compound .


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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O</smiles> is an alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc having beta-configuration at the reducing end anomeric centre. It has the role of epitope . It is also related to or classified as alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc  .


The molecule <smiles>CC1=C(C(=CC=C1)[C@H](C)C2=CN=CN2)C</smiles> is a medetomidine. It has a role as an alpha-adrenergic agonist, a non-narcotic analgesic, an analgesic and a sedative. It is an enantiomer of a levomedetomidine.


The molecule <smiles>[H][Pb]([H])([H])[H]</smiles> <smiles>[H][Pb]([H])([H])[H]</smiles> is plumbane. It is also related to or classified as mononuclear parent hydride , lead hydride .


The molecule <smiles>NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is conjugate base of D-nopaline in which the three carboxy groups are anionic and the secondary amino and guanidino groups are cationic; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>OC(=O)CC[C@H](N)C</smiles> <smiles>OC(=O)CC[C@H](N)C</smiles> is 4R-aminopentanoic acid. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)O)NC(=O)C</smiles> is a member of the class of muramic acids that is N-acetyl-alpha-D-muramic acid in which the anomeric hydroxy hydrogen has been replaced by a phospho group. It is a member of muramic acids and a carbohydrate phosphate. It derives from a N-acetyl-alpha-D-muramic acid. It is a conjugate acid of a N-acetyl-alpha-D-muramate 1-phosphate(3-).


The molecule <smiles>COc1cc(O)c2c(c1)occ(-c1ccc(O)cc1O)c2=O</smiles> <smiles>COc1cc(O)c2c(c1)occ(-c1ccc(O)cc1O)c2=O</smiles> is Cajanin. It has the role of metabolite . It is also related to or classified as 7-methoxyisoflavones  .


The molecule <smiles>C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)[O-])N)I)I)O.[Na+]</smiles> is the sodium salt of liothyronine. Thought to be more active than levothyroxine and with a rapid (few hours) onset and short duration of action, liothyronine sodium is used in the treatment of hypothyroidism, particularly in cases of hypothyroid coma. It contains a 3,3',5-triiodo-L-thyroninate.


The molecule <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CC\C=C\C(C)C</smiles> <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CC\C=C\C(C)C</smiles> is Dinorcapsaicin. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)C[C@H]1CCC(=O)C1C/C=C\\CCO</smiles> is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (3R)-12-hydroxyjasmonic acid with the amino group of L-isoleucine. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative, a fatty amide and a homoallylic alcohol. It is a conjugate acid of a N-[(3R)-12-hydroxyjasmonyl]-L-isoleucinate.


The molecule <smiles>[NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> <smiles>[NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-tryptophan; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  . It is also related to or classified as tryptophan zwitterion  .


The molecule <smiles>C=1C(=CC=C(C1)O)C2OC3C(CO2)O3</smiles> <smiles>C=1C(=CC=C(C1)O)C2OC3C(CO2)O3</smiles> is A cyclic acetal resulting from the formal condensation of the aldehydic group of p-hydroxybenzaldehyde with the hydroxy groups of 1,2-epoxypropane-1,3-diol. Isolated from Pestalotiopsis mangiferae, an endophytic fungus associated with the mango (Mangifera indica), it shows potent antibacterial and antifungal activity against E. coli, Bacillus subtilis, Klebsiella pneumoniae, Micrococcus luteus, Pseudomonas aeruginosa and Candida albicans. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as epoxide  . It is also related to or classified as phenols  . It is also related to or classified as oxabicycloalkane , cyclic acetal .


The molecule <smiles>C1=CC=NC(=C1)CC(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as 2-pyridylacetyl. It has a role as a metabolite. It is a member of pyridines and a N-acylglycine.


The molecule <smiles>COC1=C(C=C(C=C1)CCC(=O)O)OC</smiles> is a monocarboxylic acid that is propanoic acid substituted by a 3,4-dimethoxyphenyl group at position 3. It is a monocarboxylic acid and a dimethoxybenzene. It derives from a propionic acid.


The molecule <smiles>COCCOC(=O)C1=CN(C2CC2)C2=CC(Cl)=C(F)C=C2C1=O</smiles> <smiles>COCCOC(=O)C1=CN(C2CC2)C2=CC(Cl)=C(F)C=C2C1=O</smiles> is A quinolone that is quinolin-4(1H)-one bearing cyclopropyl, (2-methoxyethoxy)carbonyl, fluoro and chloro substituents at positions 1, 3, 6 and 7, respectively. It is a bactericide developed by Shandong United Pesticide Industry Co., Ltd that exhibits potent activity against various bacterial pathogens in agriculture. It has the role of antibacterial agent . It has the role of agrochemical .  It is also related to or classified as ether  . It is also related to or classified as carboxylic ester  . It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as quinolone , cyclopropanes .


The molecule <smiles>C[C@@H]1CC2=C(Cl)C=C(C(=O)N[C@@H](CC3=CC=CC=C3)C(O)=O)C(O)=C2C(=O)O1</smiles> <smiles>C[C@@H]1CC2=C(Cl)C=C(C(=O)N[C@@H](CC3=CC=CC=C3)C(O)=O)C(O)=C2C(=O)O1</smiles> is A phenylalanine derivative resulting from the formal condensation of the amino group of L-phenylalanine with the carboxy group of (3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid (ochratoxin alpha). It is among the most widely occurring food-contaminating mycotoxins, produced by Aspergillus ochraceus, Aspergillus carbonarius and Penicillium verrucosum. It has the role of mycotoxin . It has the role of calcium channel blocker . It has the role of carcinogenic agent . It has the role of teratogenic agent . It has the role of nephrotoxin . It has the role of Aspergillus metabolite . It has the role of Penicillium metabolite . Its functional parent is ochratoxin alpha . It is a conjugate acid of ochratoxin A(1-) . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organochlorine compound  .  It is also related to or classified as N-acyl-L-phenylalanine  . It is also related to or classified as isochromanes , phenylalanine derivative .


The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2OC)O[C@H]3[C@@H]([C@H](O[C@@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)O)CO)O)O)O</smiles> is a tetrasaccharide derivative comprised of abequose, mannose and two glucose residues in linear sequence, connected by alpha-linkages (1->3), (1->3) and (1->4), respectively, and with beta-configuration at the anomeric centre.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)(O)O)O</smiles> is a 1-alkyl-sn-glycerol 3-phosphate in which the alkyl group is specified as oleyl. It derives from a (9Z)-octadecen-1-ol. It is a conjugate acid of a 1-oleyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@]3([H])C[C@@]4(C)CC[C@]5(C)CC[C@H](C(C)C)[C@@]5([H])[C@]4([H])[C@@]3([H])C[C@]21C</smiles> <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@]3([H])C[C@@]4(C)CC[C@]5(C)CC[C@H](C(C)C)[C@@]5([H])[C@]4([H])[C@@]3([H])C[C@]21C</smiles> is A sesterterpene produced by subrutilane synthase from the bacterium Streptomyces subrutilus. It has the role of bacterial metabolite . It is also related to or classified as sesterterpene  . It is also related to or classified as carbopolycyclic compound .


The molecule <smiles>O1[C@@H]([C@](O)([C@@]2([C@@]3([C@]([C@]4(C([C@@]5([C@@]([C@@H](O)C4)(C[C@@H](O)CC5)[H])C)=CC3)[H])(CC2)[H])C)[H])C)[C@@H]1[C@H](C(C)C)C</smiles> <smiles>O1[C@@H]([C@](O)([C@@]2([C@@]3([C@]([C@]4(C([C@@]5([C@@]([C@@H](O)C4)(C[C@@H](O)CC5)[H])C)=CC3)[H])(CC2)[H])C)[H])C)[C@@H]1[C@H](C(C)C)C</smiles> is 22R,23S-epoxy-5alpha-campest-9(11)-en-3beta,6alpha,20S-triol. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>CCCCCCCCCOC1=CC2=C(C=C1)NC=C2CCN</smiles> is a tryptamine derivative that consists of serotonin bearing an additional O-nonyl substituent. 5-HT1B selective agonist, several times more potent than sumatriptan and inactive as a 5-HT1A agonist (Ki at 5-HT1B = 1 nM, selectivity over 5-HT1A > 300-fold). It has a role as a serotonergic agonist. It is a member of tryptamines, a primary amino compound and an aromatic ether. It derives from a serotonin. It is a conjugate base of a 5-nonyloxytryptaminium(1+).


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)C)=O)Cl)CCCCCC(=O)O</smiles> <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)C)=O)Cl)CCCCCC(=O)O</smiles> is A synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by substitution at position 4 of the phenyl ring with a 5-carboxypentyl group. It has the role of hapten . Its functional parent is ochratoxin A . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organochlorine compound  .   It is also related to or classified as N-acyl-L-phenylalanine  . It is also related to or classified as isochromanes , diastereoisomeric mixture , phenylalanine derivative .


The molecule <smiles>[C@@H]1(C(C=C[C@@H]1/C=C/[C@H](C/C=C\CC)O)=O)C/C=C\CCCC(=O)[O-]</smiles> <smiles>[C@@H]1(C(C=C[C@@H]1/C=C/[C@H](C/C=C\CC)O)=O)C/C=C\CCCC(=O)[O-]</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin A3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)[C@H](O)C3[C@H](O)[C@@H](O)[C@@]21O</smiles> <smiles>[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)[C@H](O)C3[C@H](O)[C@@H](O)[C@@]21O</smiles> is (9xi,14xi,25S)-cholestane-3beta,4beta,6beta,7alpha,8,15alpha,16beta,26-octol. It has the role of antifungal agent . It has the role of animal metabolite . It has the role of marine metabolite .  It is also related to or classified as 16beta-hydroxy steroid  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  .    It is also related to or classified as 15alpha-hydroxy steroid  . It is also related to or classified as 8-hydroxy steroid , 6beta-hydroxy steroid , 26-hydroxy steroid , 4-hydroxy steroid .


The molecule <smiles>C[NH3+]</smiles> <smiles>C[NH3+]</smiles> is the conjugate acid of methylamine; major species at pH 7.3. It has the role of human metabolite . It is a conjugate acid of methylamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15R)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite.


The molecule <smiles>C(C([O-])=O)[C@H](C([O-])=O)SC[C@H]([NH3+])C([O-])=O</smiles> <smiles>C(C([O-])=O)[C@H](C([O-])=O)SC[C@H]([NH3+])C([O-])=O</smiles> is major microspecies at pH 7.3.S-(2-succino)-L-cysteine. It is also related to or classified as S-succinyl-L-cysteine(2-)  .


The molecule <smiles>[H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@@H]1O</smiles> <smiles>[H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@@H]1O</smiles> is 3,6-anhydro-D-galactose. Its functional parent is D-galactose . It is also related to or classified as aldehyde  . It is also related to or classified as anhydrohexose  .


The molecule <smiles>C[C@H](C(=O)[O-])N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-]</smiles> is an D-alpha-amino acid anion arising from deprotonation of the carboxy groups and protonation of the guanidino group of D-octopine. It is a conjugate base of a D-octopine and a D-octopine dizwitterion.


The molecule <smiles>Br.Br.CCC[C@H](N[C@H]1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C</smiles> <smiles>Br.Br.CCC[C@H](N[C@H]1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C</smiles> is A hydrobromide salt obtained by reaction of nirogacestat with two equivalents of hydrobromic acid. It has the role of antineoplastic agent . It has the role of gamma-secretase modulator . It is also related to or classified as hydrobromide  .


The molecule <smiles>C(CCC)C/C=C\C/C=C\C[C@H]([C@@H](C/C=C\CCCC(O)=O)O)O</smiles> <smiles>C(CCC)C/C=C\C/C=C\C[C@H]([C@@H](C/C=C\CCCC(O)=O)O)O</smiles> is A (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid in which the two stereocentres at positions 8 and 9 both have R-configuration. Its functional parent is arachidonic acid . It is a conjugate acid of (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoate . It is also related to or classified as (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CC=CC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CC=CC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 2,3-dehydroacyl-CoA anion arising from deprotonation of phosphate and diphosphate functions of pent-3-enoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>O1C(C1)(C(OC(=O)C(O)C(CC)C)/C=C/C=C/C=C/C(O)=O)C</smiles> <smiles>O1C(C1)(C(OC(=O)C(O)C(CC)C)/C=C/C=C/C=C/C(O)=O)C</smiles> is AF Toxin II. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>O1OC(CC1C(OO)CCCC(OC)=O)/C=C/C=C/C=C/C(OO)CCCCC</smiles> <smiles>O1OC(CC1C(OO)CCCC(OC)=O)/C=C/C=C/C=C/C(OO)CCCCC</smiles> is methyl 6,8-epidioxy-5,15-dihydroperoxy-9,11,13-eicosatrienoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC(=O)C1=CC=C(C=C1)OC(=O)C</smiles> is a methyl ketone that is acetophenone substituted by an acetoxy group at position 4. It is a member of acetophenones and a member of phenyl acetates. It derives from an acetophenone.


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O</smiles> is A galactonic acid compound having L-configuration. It has the role of Escherichia coli metabolite . It is a conjugate acid of L-galactonate . It is also related to or classified as galactonic acid .


The molecule <smiles>O1[C@]2([C@](CC[C@@]([C@H](C1=O)C)(C2)[H])(O)C)[H]</smiles> <smiles>O1[C@]2([C@](CC[C@@]([C@H](C1=O)C)(C2)[H])(O)C)[H]</smiles> is an organic heterobicyclic compound that is 2-oxabicyclo[3.3.1]nonan-3-one which has been substituted by an oxo group at position 3, methyl groups at positions 4 and 8, and by a hydroxy group at position 8 (the 1R,4R,5R,8S stereoisomer). Isolated from the plant endophytic fungus Pestalotiopsis foedan. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as delta-lactone  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as monoterpenoid , organic heterobicyclic compound .


The molecule <smiles>O1C(=CC=C1)C(OCC=C)=O</smiles> <smiles>O1C(=CC=C1)C(OCC=C)=O</smiles> is 2-Propenyl 2-furancarboxylate. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC(=O)NC1C(O)C(O)[C@@H](CO)O[C@@H]1OP(O)(O)=O</smiles> <smiles>CC(=O)NC1C(O)C(O)[C@@H](CO)O[C@@H]1OP(O)(O)=O</smiles> is N-Acetyl-alpha-D-hexosamine 1-phosphate. It is a conjugate acid of N-acetyl-alpha-D-hexosamine 1-phosphate(2-) . It is also related to or classified as phospho sugar .


The molecule <smiles>C1=CC=C(C=C1)COC2=CC(=CC(=C2)C3=C(C(=O)NC(=C3)C4=C(C=CC(=C4)Cl)O)C#N)OCC5=CC=CC=C5</smiles> is a pyridone that is pyridin-2(1H)-one which is substituted at positions 3, 4, and 6 by cyano, 3,5-bis(benzyloxy)phenyl, and 5-chloro-2-hydroxyphenyl groups, respectively. It is an inhibitor for Survivin-Ran protein complex. It has a role as an inhibitor, an antineoplastic agent, a survivin dimerisation modulator and an antimitotic. It is a hydroxynitrile, a pyridone, a member of phenols, a benzyl ether, an aromatic ether and a member of monochlorobenzenes.


The molecule <smiles>[4He++]</smiles> <smiles>[4He++]</smiles> is nucleus of the (4)He atom. It is also related to or classified as atomic nucleus  . It is also related to or classified as helium(2+)  .


The molecule <smiles>O(C=1C=2N(C3=C(C(=O)C2C=CC1OC)C(O)=CC(OC)=C3)C)C</smiles> <smiles>O(C=1C=2N(C3=C(C(=O)C2C=CC1OC)C(O)=CC(OC)=C3)C)C</smiles> is Citpressine II. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCC1C2=C(C=CC(=C2)O)NC1=O</smiles> is a fatty amide obtained by formal condensation of the carboxy group of arachidonic acid with the amino group of 2-oxoserotonin. It has a role as a human metabolite. It is a fatty amide, a member of hydroxyindoles, a member of phenols and a member of oxindoles. It derives from a serotonin and an arachidonic acid.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(CC3=O)C4=CC(O)=C(OC)C=C4)C=C(OC)C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(CC3=O)C4=CC(O)=C(OC)C=C4)C=C(OC)C2)CO</smiles> is Persiconin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(=O)(O)[C@H](C)[C@H]1CC=C(CC1)C</smiles> <smiles>C(=O)(O)[C@H](C)[C@H]1CC=C(CC1)C</smiles> is A monocarboxylic acid that is propionic acid which is substituted at position 2 by a 4-methylcyclohex-3-en-1-yl group (the R,R stereoisomer). A secondary metabolite with antifungal activity obtained from the endophytic fungus Pestalotiopsis foedan, obtained from the branch of the upriver orange mangrove, Bruguiera sexangula. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as monocarboxylic acid , monoterpenoid .


The molecule <smiles>C[C@]1(CCC[C@]2([C@H]1CC[C@@]([C@@H]2CCO)(C)O)C)CO</smiles> is a diterpenoid that is 13,14,15,16-tetranorlabdane substituted by hydroxy grousp at positions 8, 12 and 18. It has been isolated from the aerial parts of Crassocephalum mannii and has been shown to exhibit COX-1 and COX-2 activity. It has a role as a plant metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a tertiary alcohol, a diterpenoid and a triol.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](C(O7)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a glucooligosaccharide consisting of six alpha-D-glucopyranosyl residues and a D-glucopyranosyl residue connected in sequence by (1->6) glycosidic linkages. It is a heptasaccharide and a glucooligosaccharide.


The molecule <smiles>[Eu++]</smiles> <smiles>[Eu++]</smiles> is europium(2+).  It is also related to or classified as monoatomic dication  . It is also related to or classified as europium cation , divalent metal cation .


The molecule <smiles>C1(C(C([C@@H](CO)OC1OP(=O)([O-])[O-])O)O)NC(=O)C</smiles> <smiles>C1(C(C([C@@H](CO)OC1OP(=O)([O-])[O-])O)O)NC(=O)C</smiles> is dianion of N-acetyl-D-hexosamine 1-phosphate arising from deprotonation of both phosphate OH groups. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)O)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O)O)O</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-).


The molecule <smiles>O=C1OC(C2=C(C3=CC=CC=C3)C=C(O)C=4C2=CC=CC4O)=CC(=C1CC=5C(=O)OC([C@H]6C7=C(C(O)=CC=C7)C(=O)C[C@]6(O)C8=CC=CC=C8)=CC5O)O</smiles> <smiles>O=C1OC(C2=C(C3=CC=CC=C3)C=C(O)C=4C2=CC=CC4O)=CC(=C1CC=5C(=O)OC([C@H]6C7=C(C(O)=CC=C7)C(=O)C[C@]6(O)C8=CC=CC=C8)=CC5O)O</smiles> is Wailupemycin H. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>O(C1=CC(=CC(O)=C1)CO)C</smiles> <smiles>O(C1=CC(=CC(O)=C1)CO)C</smiles> is Sylvopinol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>P(=O)([O-])(OC[C@H]([C@H]([C@H](CO)O)O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O)NC(C)=O</smiles> <smiles>P(=O)([O-])(OC[C@H]([C@H]([C@H](CO)O)O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O)NC(C)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as carbohydrate phosphate .


The molecule <smiles>C1[C@H]([C@H](C(=O)O1)O)O</smiles> is a butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3R,4R-diastereomer). It is a butan-4-olide and a diol.


The molecule <smiles>[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is the L-enantiomer of tryptophanium. It has the role of animal metabolite . It has the role of plant metabolite . It is a conjugate acid of L-tryptophan . It is also related to or classified as tryptophanium  .


The molecule <smiles>C(CCC)C[C@@H]([C@H](C/C=C\C/C=C\C/C=C\CCCC(O)=O)O)O</smiles> <smiles>C(CCC)C[C@@H]([C@H](C/C=C\C/C=C\C/C=C\CCCC(O)=O)O)O</smiles> is A (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid in which the two stereocentres at positions 14 and 15 both have S-configuration. Its functional parent is arachidonic acid . It is a conjugate acid of (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoate . It is also related to or classified as (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid  .


The molecule <smiles>O1[C@H](CC(=O)C=C1CC=2C=C(OC)C=C(O)C2)C</smiles> <smiles>O1[C@H](CC(=O)C=C1CC=2C=C(OC)C=C(O)C2)C</smiles> is Citreovirenone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(C[N+](C)(C)C)SC(=O)C.[I-]</smiles> is a quaternary ammonium salt that is the monoiodide salt of acetyl-beta-methylthiocholine. It is a quaternary ammonium salt, an organic iodide salt and a thioester. It contains an acetyl-beta-methylthiocholine.


The molecule <smiles>[H][C@@]12[C@H](C[C@@H](C)[C@H](C=O)[C@]1(O)[C@](C)(CC2(C)C)C=O)OC(C)=O</smiles> <smiles>[H][C@@]12[C@H](C[C@@H](C)[C@H](C=O)[C@]1(O)[C@](C)(CC2(C)C)C=O)OC(C)=O</smiles> is A cytotoxic fungal metabolite isolated from plant tissues infected by phytopathogen Botrytis cinerea. It has the role of mycotoxin . It is also related to or classified as dialdehyde .


The molecule <smiles>OCC1OC(C(O)C(O)C1O)N1C=C(CC2=CC=C(C=C2)C2CC2)C2=C(F)C=CC=C12</smiles> <smiles>OCC1OC(C(O)C(O)C1O)N1C=C(CC2=CC=C(C=C2)C2CC2)C2=C(F)C=CC=C12</smiles> is A fluoroindole that is 1H-indole substituted by a beta-D-glucopyranosyl, 4-cyclopropylbenzyl, and fluoro groups at positions 1, 3 and 4, respectively. It is a highly potent and selective SGLT2 inhibitor, with antihyperglycemic effects in high-fat diet-fed KK mice. It has the role of hypoglycemic agent . It has the role of sodium-glucose transport protein subtype 2 inhibitor .  It is also related to or classified as N-glycosyl compound  . It is also related to or classified as fluoroindole , benzenes , cyclopropanes .


The molecule <smiles>C(CCC)C/C=C\C[C@@H]([C@H](C/C=C\C/C=C\CCCC(O)=O)O)O</smiles> <smiles>C(CCC)C/C=C\C[C@@H]([C@H](C/C=C\C/C=C\CCCC(O)=O)O)O</smiles> is A (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid in which the two stereocentres at positions 11 and 12 both have S-configuration. Its functional parent is arachidonic acid . It is a conjugate acid of (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoate . It is also related to or classified as (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid  .


The molecule <smiles>CC(=O)N(C)N(C1=CC=CC=C1)C(=O)C(=O)N(C)C</smiles> is a monocarboxylic acid amide that is N,N-dimethyl-2-oxoacetamide substituted by a 2-acetyl-2-methyl-1-phenylhydrazinyl group at position 2. It is a metabolite of the drug aminopyrine. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a carbohydrazide and a monocarboxylic acid amide.


The molecule <smiles>O(C(=O)CCC(OC)=O)CC</smiles> <smiles>O(C(=O)CCC(OC)=O)CC</smiles> is Ethyl methyl_succinate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>[H]\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(CO)[C@]2([H])Cc1c3[nH]c2ccc(O)cc12</smiles> <smiles>[H]\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(CO)[C@]2([H])Cc1c3[nH]c2ccc(O)cc12</smiles> is an indole alkaloid that is sarpagan bearing hydroxy groups at positions 10 and 17. It is also related to or classified as primary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as indole alkaloid , secondary amino compound , tertiary amino compound .


The molecule <smiles>CC1=C(NC(=O)N=C1)N</smiles> is a pyrimidine that is a derivative of cytosine, having a methyl group at the 5-position. It has a role as a human metabolite. It is a member of pyrimidines and a methylcytosine. It derives from a cytosine.


The molecule <smiles>CC(C)(COP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)[O-])O</smiles> is an organophosphate oxoanion that is the trianion of (R)-5-phosphopantothenic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3 It has a role as a human metabolite. It derives from a (R)-pantothenic acid. It is a conjugate base of a (R)-4'-phosphopantothenate(2-).


The molecule <smiles>CC1=C(CCO1)SSC1=C(C)OCC1</smiles> <smiles>CC1=C(CCO1)SSC1=C(C)OCC1</smiles> is A member of the class of  dihydrofurans that is disulfane in which both hydrogen's are substituted by 2-methyl-4,5-dihydrofuran-3-yl groups. It is a flavouring agent found in meat. It has the role of flavouring agent . It has the role of Maillard reaction product . It has the role of human metabolite . It is also related to or classified as organic disulfide  . It is also related to or classified as dihydrofuran .


The molecule <smiles>[H]C(CCCCCCCCCCC)=C([H])CCCCC(O)=O</smiles> <smiles>[H]C(CCCCCCCCCCC)=C([H])CCCCC(O)=O</smiles> is an octadecenoic acid having a cis- or trans- double bond at position 6. It is also related to or classified as octadecenoic acid .


The molecule <smiles>C(CCC)C/C=C\C[C@H]([C@@H](C/C=C\C/C=C\CCCC(O)=O)O)O</smiles> <smiles>C(CCC)C/C=C\C[C@H]([C@@H](C/C=C\C/C=C\CCCC(O)=O)O)O</smiles> is A (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid in which the two stereocentres at positions 11 and 12 both have R-configuration. Its functional parent is arachidonic acid . It is a conjugate acid of (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoate . It is also related to or classified as (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid  .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](C/C=C\\CCC(=O)[O-])O)O)O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of resolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent. It is a hydroxy fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a resolvin D1.


The molecule <smiles>CCCCCCOC1=CC=C(Br)C(O)=C1F</smiles> <smiles>CCCCCCOC1=CC=C(Br)C(O)=C1F</smiles> is A member of the class of phenols that is phenol substituted by fluoro, hexyloxy, and bromo groups at positions 2, 3, and 6, respectively. It is also related to or classified as phenols  .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aromatic ether , bromobenzenes .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(CSCC(=O)NCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a monothioglycerolipid in which the parent monothioglycerol is esterified on O-1 and O-2 by stearoyl groups and on S-3 by a 2-[(2-{beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-1-O-yl}ethyl)amino]-2-oxoethyl group It is a glycerolipid, an amino tetrasaccharide, a monothioglycerolipid, a carboxylic ester and an organosulfur compound.


The molecule <smiles>C(=O)(C)C1=CC=CC(=C1)C(=O)N</smiles> <smiles>C(=O)(C)C1=CC=CC(=C1)C(=O)N</smiles> is A methyl ketone that is benzamide in which one of the meta hydrogens has been replaced by an acetyl group. It is a bacterial secondary metabolite from actinomycete strain WA23-4-4 isolated from the intestinal tract of Periplaneta americana (American cockroach), it shows significant antifungal activity against Candida albicans ATCC 10231 and Aspergillus niger ATCC 16404 but is less active against Trichophyton rubrum ATCC 60836 and Aspergillus fumigatus ATCC 96918. It has the role of antifungal agent . It has the role of bacterial metabolite . It is also related to or classified as primary carboxamide  . It is also related to or classified as benzamides , methyl ketone , aromatic ketone .


The molecule <smiles>CNC(=O)C1=C(C)OC2=C1C=CC(OC1=NC=NC3=C1C=C(OC)C(OC)=C3)=C2</smiles> <smiles>CNC(=O)C1=C(C)OC2=C1C=CC(OC1=NC=NC3=C1C=C(OC)C(OC)=C3)=C2</smiles> is A member of the class of quinazolines that is quinazoline substituted by [2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy, methoxy, and methoxy groups at positions 4, 6, and 7, respectively. It is a highly potent and selective inhibitor of VEGFR 1, 2 and 3 (IC50 = 33, 0.35, and 35 nM) used for the treatment of metastatic colorectal cancer. It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of vascular endothelial growth factor receptor antagonist . It is also related to or classified as secondary carboxamide  . It is also related to or classified as aromatic ether , quinazolines , 1-benzofurans .


The molecule <smiles>CCC[C@H]([NH2+][C@H]1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)C[NH2+]CC(C)(C)C</smiles> <smiles>CCC[C@H]([NH2+][C@H]1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)C[NH2+]CC(C)(C)C</smiles> is A secondary ammonium ion resulting from the protonation of the two secondary amino groups of nirogacestat; Major species at pH 7.3. It is a conjugate acid of nirogacestat . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>CCCCC\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxyicosatrienoate .


The molecule <smiles>ON=CCS[C@H](CC([O-])=O)C([O-])=O</smiles> <smiles>ON=CCS[C@H](CC([O-])=O)C([O-])=O</smiles> is major microspecies at pH 7.3. Its functional parent is succinate(2-) . It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>CCCCCCCC[C@H]1[C@H](O1)CCCCCCCC(=O)[O-]</smiles> is a 9,10-epoxyoctadecanoate that is the conjugate base of (9R,10S)-9,10-epoxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9R,10S)-9,10-epoxyoctadecanoic acid. It is an enantiomer of a (9S,10R)-epoxyoctadecanoate.


The molecule <smiles>CN(O)C=S</smiles> <smiles>CN(O)C=S</smiles> is A thiocarbonyl compound that is ammonia in which the hydrogens are substituted by methyl, hydroxy, and carbonothioyl groups. It has the role of antibacterial agent . Its functional parent is N-hydroxymethanethioamide . It is also related to or classified as hydroxylamines , thiocarbonyl compound .


The molecule <smiles>[H]C(CCC(C)(O)C=C)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)(O)C=C)=C(C)CCC=C(C)C</smiles> is A farnesane sesquiterpenoid that is dodeca-1,6,10-triene which carries methyl groups at positions 3, 7 and 11 and a hydroxy group at position 3. It is a natural product that is present in various flowers and plants with a floral odor. Chemically, it exists in two geometric isomers, trans and cis forms. It is widely used in cosmetics (e.g. shampoos and perfumes), in non-cosmetic products (e.g. detergents and cleansers) and also as a food flavoring agent. It has the role of antioxidant . It has the role of herbicide . It has the role of insect attractant . It has the role of pheromone . It has the role of volatile oil component . It has the role of flavouring agent . It has the role of antihypertensive agent . It has the role of antifungal agent . It has the role of neuroprotective agent . It has the role of cosmetic . It has the role of anti-inflammatory agent .  It is also related to or classified as tertiary allylic alcohol  . It is also related to or classified as volatile organic compound , farnesane sesquiterpenoid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@H]([C@@H](C/C=C\\CCCC(=O)[O-])O)O</smiles> is a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoate.


The molecule <smiles>OC1=C(O)C=C2CNCCC2=C1</smiles> <smiles>OC1=C(O)C=C2CNCCC2=C1</smiles> is an isoquinolinol that is 1,2,3,4-tetrahydroisoquinoline substituted by hydroxy groups at positions 6 and 7. It is present in the dopamine-rich areas of the human brain, including the substantia nigra. It has the role of apoptosis inducer . It has the role of animal metabolite . It has the role of marine metabolite . It has the role of human metabolite . It is also related to or classified as isoquinolinol .


The molecule <smiles>C(CCC)C[C@H]([C@@H](C/C=C\C/C=C\C/C=C\CCCC(O)=O)O)O</smiles> <smiles>C(CCC)C[C@H]([C@@H](C/C=C\C/C=C\C/C=C\CCCC(O)=O)O)O</smiles> is A (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid in which the two stereocentres at positions 14 and 15 both have R-configuration. Its functional parent is arachidonic acid . It is a conjugate acid of (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoate . It is also related to or classified as (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.


The molecule <smiles>P(=O)([O-])(OC[C@H]([C@H]([C@H](COP(=O)([O-])OC[C@H]([C@H]([C@H](CO)O)O)O)O)O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O)NC(C)=O</smiles> <smiles>P(=O)([O-])(OC[C@H]([C@H]([C@H](COP(=O)([O-])OC[C@H]([C@H]([C@H](CO)O)O)O)O)O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O)NC(C)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as carbohydrate phosphate .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having 5,5-di-C-methyl-beta-L-lyxose as the sugar component. It is a conjugate acid of dTDP-5,5-di-C-methyl-beta-L-lyxose(2-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(C[C@H]([C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)C</smiles> is a mogroside that is mogrol in which the hydroxyl hydrogen at position 3 has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a mogroside, a beta-D-glucoside and a monosaccharide derivative. It derives from a mogrol.


The molecule <smiles>O(C(CO)CO)C(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> <smiles>O(C(CO)CO)C(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> is MG(0:0/18:4(6Z,9Z,12Z,15Z)/0:0).  It is also related to or classified as 2-monoglyceride  . It is also related to or classified as polyunsaturated fatty ester .


The molecule <smiles>CC(C)=CCC\C(C)=C\CCC(C)(O)C=C</smiles> <smiles>CC(C)=CCC\C(C)=C\CCC(C)(O)C=C</smiles> is A nerolidol in which the double bond at position 6 adopts a trans-configuration. It is also related to or classified as nerolidol  .


The molecule <smiles>CCCCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as icosanoid anion .


The molecule <smiles>CNCC(C1=CC=CC=C1)O</smiles> is an alkaloid that is ethanolamine having the phenyl group at the 1-position and a methyl group attached to the nitrogen. It has been isolated from Halostachys caspica. It has a role as a human metabolite and a plant metabolite. It is an alkaloid and a member of phenylethanolamines. It is a conjugate base of a N-methylphenylethanolaminium.


The molecule <smiles>[3He]</smiles> <smiles>[3He]</smiles> is the stable isotope of helium with relative atomic mass 3.016029. The least abundant (0.000137 atom percent) isotope of naturally occurring helium. It is also related to or classified as helium atom  .


The molecule <smiles>O[C@]1([C@H](CCCC1)CNC)C2=CC(O)=CC=C2</smiles> <smiles>O[C@]1([C@H](CCCC1)CNC)C2=CC(O)=CC=C2</smiles> is N,O-Didesmethyltramadol.  It is also related to or classified as alkylbenzene  . It is also related to or classified as ring assembly .


The molecule <smiles>CCCCCCC[C@H](C(=O)O)O</smiles> is a nine-carbon straight-chain (2R)-2-hydroxy monocarboxylic acid. It is a (2R)-2-hydroxy monocarboxylic acid and a 2-hydroxy fatty acid. It derives from a nonanoic acid. It is a conjugate acid of a (R)-2-hydroxynonanoate.


The molecule <smiles>CCCCCC(=O)CC(O)=O</smiles> <smiles>CCCCCC(=O)CC(O)=O</smiles> is A derivative of octanoic acid carrying a beta-oxo group; a possible metabolite of 2-octynoic acid. Its functional parent is octanoic acid . It is also related to or classified as 3-oxo fatty acid .


The molecule <smiles>C(CCC)C/C=C\C/C=C\C[C@@H]([C@H](C/C=C\CCCC(O)=O)O)O</smiles> <smiles>C(CCC)C/C=C\C/C=C\C[C@@H]([C@H](C/C=C\CCCC(O)=O)O)O</smiles> is A (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid in which the two stereocentres at positions 8 and 9 both have S-configuration. Its functional parent is arachidonic acid . It is a conjugate acid of (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoate . It is also related to or classified as (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid  .


The molecule <smiles>O(CCC1=CC=CC=C1)C(=O)C=2C(O)=CC=CC2</smiles> <smiles>O(CCC1=CC=CC=C1)C(=O)C=2C(O)=CC=CC2</smiles> is Phenethyl salicylate. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C(CCCCCCCC(=O)O)CCCCCCC=O</smiles> is an omega-oxo fatty acid derived from hexadecanoic acid. It has a role as a plant metabolite. It is an omega-oxo fatty acid, an aldehydic acid and a long-chain fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 16-oxohexadecanoate.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C3C(OC=C(C3=O)C=4C(OC)=CC=CC4)=C2)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C3C(OC=C(C3=O)C=4C(OC)=CC=CC4)=C2)C</smiles> is 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCC</smiles> is a phosphatidylglycerol 12:0 in which the acyl groups at C-1 and C-2 are both hexanoyl. It is a phosphatidylglycerol 12:0 and a hexanoate ester.


The molecule <smiles>CC(=CCCO)C</smiles> is a homoallylic alcohol that is 2-methylpent-2-ene in which a hydrogen of the methyl group at position 5 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a homoallylic alcohol and a primary alcohol.


The molecule <smiles>CCC[C@H](N[C@H]1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C</smiles> <smiles>CCC[C@H](N[C@H]1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C</smiles> is A member of the class of imidazoles that is 1H-imidazole substituted by a 1-[(2,2-dimethylpropyl)amino]-2-methylpropan-2-yl group at position 1 and a {N-[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-L-norvalyl}amino group at position 4. It is a gamma-secretase inhibitor whose hydrobromide salt is indicated for adult patients with progressing desmoid tumours who require systemic treatment. It has the role of antineoplastic agent . It has the role of gamma-secretase modulator . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as organofluorine compound  . It is also related to or classified as imidazoles , tetralins , secondary amino compound .


The molecule <smiles>CCCCC\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>O=C1C2=C3O[C@H]4O[C@](C3=CC=C2C(=O)C=5C1=C(O)C=6C(=CC(C)=CC6)C5)([C@H](O)[C@@H]([C@H]4O)N(C)C)C</smiles> <smiles>O=C1C2=C3O[C@H]4O[C@](C3=CC=C2C(=O)C=5C1=C(O)C=6C(=CC(C)=CC6)C5)([C@H](O)[C@@H]([C@H]4O)N(C)C)C</smiles> is (1'S,2'R,3'R,4'R,5'R)-decilorene B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3[C@H]4[C@@]5(C[C@@H](C[C@H]([C@H]4C1)O5)CO)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3[C@H]4[C@@]5(C[C@@H](C[C@H]([C@H]4C1)O5)CO)C)C)CC(C)C</smiles> is 16-hydroxymethylaspergillin PZ. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C/C/1=C\\CC[C@](/C=C/[C@H](CCC2=C[C@@H](C1)OC2=O)C(C)C)(C)O</smiles> is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a hydroxy group at position 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a tertiary alcohol.


The molecule <smiles>C1CC2=C(C=CC(=C2)F)O[C@H]1[C@@H](C[NH2+]C[C@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O</smiles> is an organic cation obtained by protonation of the secondary amino function of (S,R,R,R)-nebivolol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,R,R,R)-nebivolol. It is an enantiomer of a (R,S,S,S)-nebivolol(1+).


The molecule <smiles>[Br-].CCC[N+](CCC)(CCC)CCC</smiles> <smiles>[Br-].CCC[N+](CCC)(CCC)CCC</smiles> is A quarternary ammonium bromide salt in which the cation has four propyl substituents around the central nitrogen. It has the role of potassium channel blocker . It is also related to or classified as bromide salt , quaternary ammonium salt .


The molecule <smiles>O=C(N[C@H](C(=O)NCC(O)=O)CC)CCC(=O)C(O)=O</smiles> <smiles>O=C(N[C@H](C(=O)NCC(O)=O)CC)CCC(=O)C(O)=O</smiles> is A dipeptide that is N-[(2S)-2-aminobutanoyl]glycine in which the terminal amino group has been acylated by formal condensation of the 5-carboxy group of 2-oxopentanedioic acid. It is a conjugate acid of N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine(2-) . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as dipeptide  . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>CCCCCCCCC[C@@H]1[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C)C)CC(C)C)C(C)C)C</smiles> is an emericellamide derived from N-[(2R,3R)-3-hydroxy-2-methyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.


The molecule <smiles>C[C@@H]1C[C@H]1\C=C\[C@@H]1C[C@H]1[C@@H]1C[C@H]1[C@@H]1C[C@H]1[C@@H]1C[C@H]1\C=C\C=C\C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CCC(=O)NC1=O</smiles> <smiles>C[C@@H]1C[C@H]1\C=C\[C@@H]1C[C@H]1[C@@H]1C[C@H]1[C@@H]1C[C@H]1[C@@H]1C[C@H]1\C=C\C=C\C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CCC(=O)NC1=O</smiles> is A polyketide that is 5'-amino-5'-deoxy-3,4,5,6-tetrahydrouridine in which one of the hydrogens of the amino group is substituted by a (1E,3E)-1-[(1R,1'R,1''R,1'''R,2S,2'R,2''R,2'''S)-2'''-{(E)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl}[1,1':2',1'':2'',1'''-quater(cyclopropan)]-2-yl]-5-oxopenta-1,3-dien-5-yl group. It is a metabolite isolated from the bacterium, Streptoverticillium fervens and targets the catalytic subunit of the fungal UDP-glycosyltransferase, the first step in the biosynthesis of glycosylphosphatidylinositol (GPI) anchors. It exhibits broad spectrum antifungal activity against several pathogenic fungi including Mucorales. It has the role of antifungal agent . It has the role of bacterial metabolite . It is also related to or classified as secondary carboxamide  . It is also related to or classified as polyketide  . It is also related to or classified as cyclopropanes , nucleoside analogue , olefinic compound .


The molecule <smiles>ClC1=CC=2NC=3[C@@]4([C@@]5([C@](O)(C6=CC(=O)[C@H]7[C@](OC(=O)C)(C)CO[C@@]6(O7)CC5)CC[C@H]4CC3C2C=C1)C)C</smiles> <smiles>ClC1=CC=2NC=3[C@@]4([C@@]5([C@](O)(C6=CC(=O)[C@H]7[C@](OC(=O)C)(C)CO[C@@]6(O7)CC5)CC[C@H]4CC3C2C=C1)C)C</smiles> is Asperindole A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C(N[C@H](C(=O)NCC([O-])=O)CC)CCC(=O)C([O-])=O</smiles> <smiles>O=C(N[C@H](C(=O)NCC([O-])=O)CC)CCC(=O)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine. The major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has a role as a Papio hamadryas metabolite. It derives from a tricosanoic acid.


The molecule <smiles>COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> <smiles>COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A trimethoxyflavone that is the 3',4',5'-tri-O-methyl ether of tricetin. Its functional parent is tricetin . It is a conjugate acid of 3',4',5'-O-trimethyltricetin(1-) . It is also related to or classified as 3',5'-dimethoxyflavone  . It is also related to or classified as trimethoxyflavone , dihydroxyflavone .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4OC</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4OC</smiles> is (6S,7S,8S)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-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>C1=C(NC=[NH+]1)C[C@H](C(=O)O)[NH3+]</smiles> is the D-enantiomer of histidinium(2+). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a D-histidinium(1+). It is an enantiomer of a L-histidinium(2+).


The molecule <smiles>CC1=C(O)C(=O)C(CO)=C(C)C1=O</smiles> <smiles>CC1=C(O)C(=O)C(CO)=C(C)C1=O</smiles> is A member of the class monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogens at positions 2, 3, 5 and 6 are replaced by hydroxy, methyl, methyl and hydroxymethyl groups, respectively. It is a secondary metabolite synthesized by several fungi of the Ascomycota phylum. It has the role of fungal metabolite . It is also related to or classified as diol  .  It is also related to or classified as monohydroxy-1,4-benzoquinones  . It is also related to or classified as beta-hydroxy ketone .


The molecule <smiles>CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)OC=O)SC2)C(=O)O</smiles> is a cephalosporin compound having (R)-O-formylmandelamido and N-methylthiotetrazole side groups. It is used (as the sodium salt) as a progrug for cefamandole. It has a role as an antibacterial agent and a prodrug. It is a cephalosporin and a formate ester. It derives from a cefamandole. It is a conjugate acid of an O-formylcefamandole(1-).