The molecule <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(C[NH+]3CCC=4C5=C(C=CC=C5)NC42)[H])CC)[H])C(OC)=O</smiles> <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(C[NH+]3CCC=4C5=C(C=CC=C5)NC42)[H])CC)[H])C(OC)=O</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-coronaridine. It is a conjugate acid of (-)-coronaridine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)ncnc12</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)ncnc12</smiles> is A cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 3',5'-linkages. It is a conjugate acid of c-GMP-AMP(2-) . It is also related to or classified as cyclic purine dinucleotide , guanyl ribonucleotide , adenyl ribonucleotide .


The molecule <smiles>[H][C@@]12NC(N)=N[C@@]11CCCN1C(=O)c1cc(Br)c(Br)n21</smiles> <smiles>[H][C@@]12NC(N)=N[C@@]11CCCN1C(=O)c1cc(Br)c(Br)n21</smiles> is an alkaloid isolated from the marine sponge Phakellia flabellata and Acanthella costata. It acts as an  alpha2B adrenoceptor agonist. It has the role of alpha-adrenergic agonist . It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as alkaloid  .  It is also related to or classified as organobromine compound  . It is also related to or classified as guanidines .


The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/C(=C\\C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C</smiles> is a carboxylic ester resulting from the condensation of the carboxylic acid group of (+)-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It is a carboxylic ester and a D-glucoside. It derives from a (+)-abscisic acid and a D-glucopyranose.


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O</smiles> is A sterol ester that is the O-succinoyl derivative of 3beta-hydroxy-5alpha-pregnan-20-one.  It is also related to or classified as sterol ester  . It is also related to or classified as hemisuccinate , 20-oxo steroid , dicarboxylic acid monoester .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)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>CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)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 A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxopristanic acid. Its functional parent is pristanoyl-CoA . Its functional parent is 3-oxopristanic acid . It is a conjugate acid of 3-oxopristanoyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  .  It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as multi-methyl-branched fatty acyl-CoA .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O</smiles> is A dipeptide that is the N-(L-beta-aspartyl) derivative of L-isoleucine. It has the role of human urinary metabolite . Its functional parent is aspartic acid . Its functional parent is isoleucine . It is also related to or classified as dipeptide  .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)ncnc12</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)ncnc12</smiles> is A cyclic purine dinucleotide that is the 3',5'-cyclic dimer of AMP. It has the role of Mycoplasma genitalium metabolite . It is a conjugate acid of cyclic di-AMP(2-) . It is also related to or classified as cyclic purine dinucleotide , adenyl ribonucleotide .


The molecule <smiles>[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@]1(C)C(O)=O</smiles> <smiles>[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@]1(C)C(O)=O</smiles> is A pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is gypsogenic acid .   It is also related to or classified as carboxylic ester  . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>C1C(=C(C(=O)C[C@@]1(CO)O)[O-])O</smiles> is an organic anion obtained by deprotonation of one of the hydroxy groups of (R)-demethyl-4-deoxygadusol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (R)-demethyl-4-deoxygadusol.


The molecule <smiles>[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)=NOCC(O)=O</smiles> <smiles>[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)=NOCC(O)=O</smiles> is an oxime O-ether consisting of progesterone having an O-(carboxymethyl)oxime group at the 3-position. Its functional parent is progesterone .  It is also related to or classified as oxime O-ether  . It is also related to or classified as monocarboxylic acid , 20-oxo steroid .


The molecule <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@H](OC(O)[C@@H]3O)CO)CO</smiles> <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@H](OC(O)[C@@H]3O)CO)CO</smiles> is A trisaccharide consisting of two beta-D-galactopyranose residues and a  D-glucopyranose residue joined in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose . Its functional parent is D-glucopyranose . It is also related to or classified as trisaccharide .


The molecule <smiles>CC(C)C[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O</smiles> is A dipeptide that is the N-(L-beta-aspartyl) derivative of L-leucine. It has the role of human urinary metabolite . Its functional parent is aspartic acid . Its functional parent is leucine . It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C=O</smiles> <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C=O</smiles> is A pentacyclic triterpenoid that is beta-amyrin carrying two oxo substituents at positions 11 and 30. Its functional parent is beta-amyrin . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is 16alpha-hydroxygypsogenic acid .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O[C@@]2([C@@H]1OC(=O)C)COC(=O)C)C4=C5C(=C(C=C4)O)C(=C6C(=O)C[C@H]([C@H]([C@]6(O5)COC(=O)C)OC(=O)C)C)O)O)O</smiles> is a member of the class of xanthones that is a dimer isolated from Phomopsis. It exhibits cytotoxic, antimalarial and antitubercular activities. It has a role as a metabolite, an antineoplastic agent, an antitubercular agent and an antimalarial. It is a member of xanthones, a biaryl, a member of phenols and an acetate ester.


The molecule <smiles>OC(=O)\C=C1OC(=O)C(Cl)=C/1</smiles> <smiles>OC(=O)\C=C1OC(=O)C(Cl)=C/1</smiles> is the trans-isomer of 2-chloro-4-carboxymethylenebut-2-en-1,4-olide. Its functional parent is trans-4-carboxymethylenebut-2-en-4-olide . It is a conjugate acid of trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide(1-) .  It is also related to or classified as 2-chloro-4-carboxymethylenebut-2-en-1,4-olide  . It is also related to or classified as chlorodienelactone .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O</smiles> is A sterol ester that is the O-succinoyl derivative of etiocholanolone.  It is also related to or classified as 17-oxo steroid  . It is also related to or classified as sterol ester  . It is also related to or classified as hemisuccinate , dicarboxylic acid monoester .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O</smiles> is A dipeptide that is the N-(L-alpha-aspartyl) derivative of L-isoleucine. It has the role of human urinary metabolite . Its functional parent is L-aspartic acid . Its functional parent is L-isoleucine . It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@@]12C[C@@](C)(CO)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C</smiles> <smiles>[H][C@@]12C[C@@](C)(CO)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C</smiles> is A pentacyclic triterpenoid that is beta-amyrin carrying an additional hydroxy substituent at position 30 as well as an oxo group at position 11. Its functional parent is beta-amyrin . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H]1O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H]1O</smiles> is A pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is 16alpha-hydroxygypsogenic acid .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CF)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of Co-A with the carboxylic acid group of fluoroacetic acid. It derives from a fluoroacetic acid. It is a conjugate acid of a fluoroacetyl-CoA(4-).


The molecule <smiles>C[C@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O</smiles> <smiles>C[C@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O</smiles> is an N(2)-carboxyethylguanosine where the N(2)-carboxyethyl group has (S)-configuration. It is also related to or classified as N(2)-carboxyethylguanosine  .


The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)CC(O)=O</smiles> <smiles>OCC(=O)[C@@H](O)[C@H](O)CC(O)=O</smiles> is 2-deoxy-D-gluc-5-ulosonic acid. It is a conjugate acid of 5-dehydro-2-deoxy-D-gluconate . It is also related to or classified as ketoaldonic acid .


The molecule <smiles>[H][C@@]12CCC3C[C@H](OS(O)(=O)=O)[C@H](C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@H](C)C(OC(=O)CCC)C(OC(=O)CCC)C(CC)C(C)C)[C@@H](O)[C@H](OC(C)=O)[C@@]21[H])OS(O)(=O)=O</smiles> <smiles>[H][C@@]12CCC3C[C@H](OS(O)(=O)=O)[C@H](C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@H](C)C(OC(=O)CCC)C(OC(=O)CCC)C(CC)C(C)C)[C@@H](O)[C@H](OC(C)=O)[C@@]21[H])OS(O)(=O)=O</smiles> is A steroid sulfate which is 16-hydroxystigmastane-2,3-diyl disulfonic acid that is substituted by a acetyloxy group at position 15 and by butanoyloxy groups at positions 22 and 23. It has the role of metabolite . It has the role of HIV-1 reverse transcriptase inhibitor . It is a conjugate acid of clathsterol(2-) .  It is also related to or classified as 16beta-hydroxy steroid  . It is also related to or classified as acetate ester  . It is also related to or classified as butyrate ester  . It is also related to or classified as steroid sulfate .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoic acid. It is a conjugate acid of (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(C)CC3)[C@@H]1O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(C)CC3)[C@@H]1O</smiles> is A pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is 3-hydroxy-3-methylglutaric acid . Its functional parent is gypsogenic acid .   It is also related to or classified as carboxylic ester  . It is also related to or classified as hydroxy carboxylic acid , pentacyclic triterpenoid , triterpenoid saponin , tetrasaccharide derivative .


The molecule <smiles>C[C@H](CC1=CC=C(C=C1)OC)NC[C@@H](C2=CC(=C(C=C2)O)NC=O)O.C[C@H](CC1=CC=C(C=C1)OC)NC[C@@H](C2=CC(=C(C=C2)O)NC=O)O.C(=C/C(=O)O)\\C(=O)O</smiles> is a fumarate salt prepared from arformoterol by reaction of one molecule of fumaric acid for every two molecules of arformoterol. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains an arformoterol(1+). It is an enantiomer of a (S,S)-formoterol fumarate.


The molecule <smiles>OC(=O)[C@@H]1O[C@H]1C(O)=O</smiles> <smiles>OC(=O)[C@@H]1O[C@H]1C(O)=O</smiles> is the trans-2,3-epoxy derivative of succinic acid. Its functional parent is succinic acid . It is a conjugate acid of trans-2,3-epoxysuccinate(2-) . It is also related to or classified as epoxide  . It is also related to or classified as C4-dicarboxylic acid .


The molecule <smiles>C[C@@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O</smiles> <smiles>C[C@@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O</smiles> is an N(2)-carboxyethylguanosine where the N(2)-carboxyethyl group has (R)-configuration. It is also related to or classified as N(2)-carboxyethylguanosine  .


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O</smiles> is A dipeptide that is the N-(L-alpha-aspartyl) derivative of L-leucine. It has the role of human urinary metabolite . Its functional parent is aspartic acid . Its functional parent is leucine . It is also related to or classified as dipeptide  .


The molecule <smiles>CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@H](O[C@H](CO)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@H](O[C@H](CO)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(1-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is also related to or classified as UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(1-)  .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5([H])CC[C@@]4(C)[C@]2(C)CC3)[C@@H]1O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5([H])CC[C@@]4(C)[C@]2(C)CC3)[C@@H]1O</smiles> is A pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is 3-hydroxy-3-methylglutaric acid . Its functional parent is gypsogenic acid .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , triterpenoid saponin .


The molecule <smiles>C[C@@H](C/C=C/C(C)(C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23-diene substituted by an oxo group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is an ether, a tirucallane triterpenoid and a cyclic terpene ketone.


The molecule <smiles>C[C@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1)C(O)=O</smiles> <smiles>C[C@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1)C(O)=O</smiles> is an N(2)-carboxyethyl-2'-deoxyguanosine where the N(2)-carboxyethyl group has (S)-configuration. It is also related to or classified as N(2)-carboxyethyl-2'-deoxyguanosine  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1</smiles> <smiles>[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1</smiles> is an oligopeptide consisting of N-(pyrazin-2-ylcarbonyl)cyclohexylalanyl, 3-methylvalyl, octahydrocyclopenta[c]pyrrole-1-carboxy, and 3-amino-N-cyclopropyl-2-oxohexanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has the role of antiviral drug . It has the role of peptidomimetic . It has the role of hepatitis C protease inhibitor . It is also related to or classified as oligopeptide  . It is also related to or classified as cyclopentapyrrole , pyrazines , cyclopropanes .


The molecule <smiles>[C@H]1(C[C@@H](O)CN1)C(O)=O</smiles> <smiles>[C@H]1(C[C@@H](O)CN1)C(O)=O</smiles> is an optically active form of 4-hydroxyproline having L-trans-configuration. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as 4-hydroxyproline  .


The molecule <smiles>O[C@H](Cc1ccc(O)c(O)c1)C(O)=O</smiles> <smiles>O[C@H](Cc1ccc(O)c(O)c1)C(O)=O</smiles> is A (2R)-2-hydroxy monocarboxylic acid that is (R)-lactic acid substituted at position 3 by a 3,4-dihydroxyphenyl group. It is a conjugate acid of (2R)-3-(3,4-dihydroxyphenyl)lactate . It is also related to or classified as 3-(3,4-dihydroxyphenyl)lactic acid  . It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid  .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H]1O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H]1O</smiles> is A pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is 3-hydroxy-3-methylglutaric acid . Its functional parent is 16alpha-hydroxygypsogenic acid .   It is also related to or classified as carboxylic ester  . It is also related to or classified as hydroxy carboxylic acid , pentacyclic triterpenoid , triterpenoid saponin , tetrasaccharide derivative .


The molecule <smiles>C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CSC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)C(=O)OC)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)O</smiles> is a nine-membered oligopeptide that consists of tyrosyl, threonyl, prolyl, lysyl, valyl, prolyl, tyrosyl, methionyl and methyl S-farnesylcysteinate residues joined in sequence. A peptide pheromone released by Schizosaccharomyces pombe cells of the cellular mating type Minus. It is an oligopeptide, a peptide pheromone and a methyl ester.


The molecule <smiles>C[C@@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1)C(O)=O</smiles> <smiles>C[C@@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1)C(O)=O</smiles> is an N(2)-carboxyethyl-2'-deoxyguanosine where the N(2)-carboxyethyl group has (R)-configuration. It is also related to or classified as N(2)-carboxyethyl-2'-deoxyguanosine  .


The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS(O)(=O)=O)[C@H](C)\C=C\CC(C)C</smiles> <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS(O)(=O)=O)[C@H](C)\C=C\CC(C)C</smiles> is A steroid sulfate that is 5alpha-cholestane with a double bond at position 22, hydroxy groups at positions 5 and 6, a bridged oxolane between positions 8 and 19 and a sulfate group at position 3. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antifungal agent . It is a conjugate acid of eurysterol B(1-) .  It is also related to or classified as diol  . It is also related to or classified as steroid sulfate , bridged compound , 6beta-hydroxy steroid , cyclic ether , 5alpha-hydroxy steroid .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@@H](C)C([O-])=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@@H](C)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of (25R)-Delta(4)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as Delta(4)-dafachronate  .


The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(=O)C[C@@](C)(O)CC(O)=O)O[C@H]1OC[C@H]1O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(=O)C[C@@](C)(O)CC(O)=O)O[C@H]1OC[C@H]1O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A pentacyclic triterpenoid saponin isolated from the aerial parts of  Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is 3-hydroxy-3-methylglutaric acid . Its functional parent is 16alpha-hydroxygypsogenic acid .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , triterpenoid saponin .


The molecule <smiles>CN1CCOC(C2=CC=CC=C2C1)C3=CC=CC=C3</smiles> is a member of the class of benzoxazocines that is 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine substituted by phenyl and methyl groups at positions 1 and 5 respectively. It is a benzoxazocine and a tertiary amino compound.


The molecule <smiles>O[C@H]1CC[C@@H](CC1)C(O)=O</smiles> <smiles>O[C@H]1CC[C@@H](CC1)C(O)=O</smiles> is trans-4-hydroxycyclohexanecarboxylic acid. It is a conjugate acid of trans-4-hydroxycyclohexanecarboxylate . It is also related to or classified as 4-hydroxycyclohexanecarboxylic acid  .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(NCC(O)=O)[nH]c2=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(NCC(O)=O)[nH]c2=O</smiles> is A guanosine derivative having a carboxymethyl group attached at the N(2)-position. It is also related to or classified as guanosines .


The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS(O)(=O)=O)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS(O)(=O)=O)[C@H](C)CCCC(C)C</smiles> is A steroid sulfate that is 5alpha-cholestane substituted by hydroxy groups at positions 5 and 6, a bridged oxolane at positions 8 and 19 pand a sulfate group at position 3. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antifungal agent . It is a conjugate acid of eurysterol A(1-) .  It is also related to or classified as diol  . It is also related to or classified as steroid sulfate , bridged compound , 6beta-hydroxy steroid , cyclic ether , organic heteropentacyclic compound , 5alpha-hydroxy steroid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC[C@@H](C)C([O-])=O)[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC[C@@H](C)C([O-])=O)[C@@]1(C)CCC(=O)C2</smiles> is A steroid acid anion that is the conjugate base of (25R)-Delta(7)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>[H][C@@]1(C[C@@H](O)[C@@H](O)[C@@H](C)O1)c1c(OC)cc2oc(cc(=O)c2c1O)-c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1</smiles> <smiles>[H][C@@]1(C[C@@H](O)[C@@H](O)[C@@H](C)O1)c1c(OC)cc2oc(cc(=O)c2c1O)-c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1</smiles> is A C-glycosyl compound that is flavone substituted by hydroxy group at position 5, a methoxy group at position 7, a beta-D-glucopyranosyloxy group at position 4' and a beta-D-oliopyranosyl moiety at position 6. Isolated from Drymaria diandra, it exhibits natioxidant activity. It has the role of antioxidant . It has the role of metabolite .  It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as C-glycosyl compound , monohydroxyflavone .


The molecule <smiles>C(=C/C(=O)[O-])\\C(=O)O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from one of the carboxy groups of fumaric acid by a sodium ion. It has a role as a food acidity regulator. It contains a fumarate(1-).


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino tetrasaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactopyranosyl residue which is itself linked at position 4 to a beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl group. It is also related to or classified as galactosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[C@H](O)[C@@H]2OC)\C(=O)OC(C\C=C(C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@@H](C)O</smiles> <smiles>CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[C@H](O)[C@@H]2OC)\C(=O)OC(C\C=C(C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@@H](C)O</smiles> is an 18-membered macrolide that is a fermentation product obtained from the Actinomycete Dactylosporangium aurantiacum. A narrow spectrum antibiotic used for treatment of Clostridium difficile-related infections. It has the role of antibacterial drug . It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor . It has the role of bacterial metabolite . It is also related to or classified as glycoside  .  It is also related to or classified as phenols  . It is also related to or classified as organochlorine compound  . It is also related to or classified as carboxylic ester  . It is also related to or classified as macrolide antibiotic .


The molecule <smiles>[C@@H]1(C[C@H](O)CN1)C(O)=O</smiles> <smiles>[C@@H]1(C[C@H](O)CN1)C(O)=O</smiles> is A 4-hydroxy-D-proline in which the hydroxy group at position 4 has S-configuration. It is also related to or classified as 4-hydroxy-D-proline  .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC[C@H](C)C([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC[C@H](C)C([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is A steroid acid anion that is the conjugate base of (25S)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(=O)O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1O)C(=C)C4</smiles> <smiles>[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(=O)O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1O)C(=C)C4</smiles> is an ent-kaurane diterpenoid that is ent-kaur-16-en-18-oic acid substituted by a beta-L-3',5'-diacetoxy-arabinofuranosyl moiety at position 18 via a glycosidic linkage. It is isolated from the whole herb of Sagittaria pygmaea and exhibits antibacterial activity against the oral pathogens. It has the role of metabolite . It has the role of antibacterial agent . Its functional parent is beta-L-arabinofuranose .  It is also related to or classified as acetate ester  . It is also related to or classified as ent-kaurane diterpenoid .


The molecule <smiles>C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=C(C(=C2O)C1)NCC=C)O)/C)OC)OC(=O)N)\\C)C)O)OC</smiles> is an ansamycin that is tanespimycin in which the benzoquinone moiety has been reduced to the corresponding hydroquinone. A semi-synthetic analogue of geldanamycin, it is used (generally as the hydrochloride salt) in cancer treatment. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of hydroquinones, an ansamycin, an organic heterobicyclic compound, a secondary amino compound, a semisynthetic derivative and a carbamate ester. It derives from a geldanamycin. It is a conjugate base of a retaspimycin(1+).


The molecule <smiles>CC(Nc1nc2[nH]cnc2c(=O)[nH]1)C(O)=O</smiles> <smiles>CC(Nc1nc2[nH]cnc2c(=O)[nH]1)C(O)=O</smiles> is an alanine derivative consisting of alanine having a 6-oxo-6,9-dihydro-1H-purin-2-yl group attached to the amino function. Its functional parent is guanine . It is also related to or classified as alanine derivative .


The molecule <smiles>COC(=O)C(=O)OC</smiles> <smiles>COC(=O)C(=O)OC</smiles> is Methyl oxalate. Its functional parent is oxalic acid .  It is also related to or classified as methyl ester  . It is also related to or classified as diester  . It is also related to or classified as dicarboxylic acids and O-substituted derivatives .


The molecule <smiles>[H]C(=O)\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C</smiles> <smiles>[H]C(=O)\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C</smiles> is (3S)-all-trans-3-hydroxyretinal. Its functional parent is all-trans-retinal . It is also related to or classified as retinoid  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@H](C)C([O-])=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@H](C)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of (25S)-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 3beta-hydroxycholest-5-en-26-oate  .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(C)C=CC(=O)[C@@H](C)[C@]4([H])[C@H](OC(C)=O)C(=O)[C@]3(C)[C@@]1(C)C[C@H](OC(C)=O)\C2=C(\CCCC(C)(C)O)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(C)C=CC(=O)[C@@H](C)[C@]4([H])[C@H](OC(C)=O)C(=O)[C@]3(C)[C@@]1(C)C[C@H](OC(C)=O)\C2=C(\CCCC(C)(C)O)C(O)=O</smiles> is A tetracyclic triterpenoid that is 29-nordammara-1,17(20)-diene substituted by acetoxy groups at positions 6 and 16, a carboxy group at position 21, a hydroxy group at position 25 and oxo groups at positions 3 and 7 respectively. It is isolated from the marine-derived fungal strain  Aspergillus sydowii PFW1-13 and exhibits antibacterial activity. It has the role of antibacterial agent . It has the role of Aspergillus metabolite . It is also related to or classified as 3-oxo-Delta(1) steroid  . It is also related to or classified as tertiary alcohol  .   It is also related to or classified as acetate ester  . It is also related to or classified as tetracyclic triterpenoid , oxo monocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid , cyclic ketone .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)CO)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is a glycosyl alditol derivative consisting of D-galactopyranose, 2-acetamido-2-deoxy-D-glucopyranose and 2-acetamido-2-deoxy-D-galactitol residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is a glycosyl alditol derivative, a partially-defined glycan and a member of acetamides. It derives from a N-acetyl-D-galactosaminitol, a D-Galp-(1->4)-D-GlcpNAc and a 3-O-(N-acetyl-D-glucosaminyl)-N-acetyl-D-galactosaminitol.


The molecule <smiles>O([C@@H]1[C@H](O[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@H](O[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. Its functional parent is beta-maltose . Its functional parent is beta-D-Glcp-(1->6)-beta-D-Glcp . It is also related to or classified as glucotriose .


The molecule <smiles>CC(Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O</smiles> is A guanosine derivative having a 1-carboxyethyl group attached at the N(2)-position. It is also related to or classified as guanosines .


The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 3 have been glycosylated by beta-D-glucopyranosyl and beta-D-galactopyranosyl groups, respectively. Its functional parent is beta-D-Galp-(1->3)-beta-D-Glcp . It is also related to or classified as trisaccharide .


The molecule <smiles>Nc1ccc(O)c(c1)C(=O)NCC(O)=O</smiles> <smiles>Nc1ccc(O)c(c1)C(=O)NCC(O)=O</smiles> is an N-acylglycine in which the acyl group is specified as 5-amino-2-hydroxybenzoyl. It has the role of metabolite . Its functional parent is salicyluric acid . It is also related to or classified as N-acylglycine  .


The molecule <smiles>C1=2C(NC(CN1)C(C(C)O)O)(C(N=C(N2)N)=O)O</smiles> <smiles>C1=2C(NC(CN1)C(C(C)O)O)(C(N=C(N2)N)=O)O</smiles> is A tetrahydropterin that is 5,6,7,8-tetrahydrobiopterin carrying an additional hydroxy substituent at the 4a-position. It has the role of human metabolite . Its functional parent is 5,6,7,8-tetrahydrobiopterin .  It is also related to or classified as hemiaminal  . It is also related to or classified as tetrahydropterin .


The molecule <smiles>[H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C5\N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)=N4)C(C)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O</smiles> <smiles>[H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C5\N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)=N4)C(C)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O</smiles> is A precorrin containing seven C-methyl groups introduced into the tetrapyrrole framework. It is a conjugate acid of precorrin-7(6-) . It is also related to or classified as precorrin .


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@@H](O)[C@@H](NC)[C@H]1O)O[C@H]1CC[C@H](C)CCC[C@H](CC)CCCNC(=O)[C@@H]1C</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@@H](O)[C@@H](NC)[C@H]1O)O[C@H]1CC[C@H](C)CCC[C@H](CC)CCCNC(=O)[C@@H]1C</smiles> is A lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, methyl group at positions 3 and 7 and a 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,7R,11S stereoisomer). It is isolated from the fermentation broth of Nonomuraea turkmeniaca MA7364 and exhibits anthelminthic activity. It has the role of metabolite . It has the role of anthelminthic drug . Its functional parent is fluvirucin A1 . It is also related to or classified as lactam  .  It is also related to or classified as macrocycle  . It is also related to or classified as aminoglycoside .


The molecule <smiles>CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F</smiles> is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a 2-(diethylamino)ethyl group, 2-fluorophenyl group and chloro group at positions 1, 5 and 7, respectively. It is a partial agonist of GABAA receptors and used for the treatment of insomnia. It has a role as a sedative, an anticonvulsant, a GABAA receptor agonist and an anxiolytic drug. It is a 1,4-benzodiazepinone, an organochlorine compound, a member of monofluorobenzenes and a tertiary amino compound.


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O</smiles> is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. It has been isolated from Vicia faba and Lotus edulis. It has a role as a plant metabolite. It is a quercetin O-glycoside, an alpha-L-rhamnoside, a beta-D-galactoside and a trihydroxyflavone.


The molecule <smiles>C(SCCNC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)(=O)C(CCC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@](C[C@@H]2O)([C@@]4([C@@](C[C@@H](CC4)O)(C[C@H]3O)[H])C)[H])[H])(CC1)[H])C)[H])C)C</smiles> <smiles>C(SCCNC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)(=O)C(CCC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@](C[C@@H]2O)([C@@]4([C@@](C[C@@H](CC4)O)(C[C@H]3O)[H])C)[H])[H])(CC1)[H])C)[H])C)C</smiles> is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine; major species at pH 7.3. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-)  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCO</smiles> is a long-chain primary fatty alcohol that is (5Z,8Z,11Z,14Z)-icosatetraene in which one of the methyl hydrogens at position 1 is replaced by a hydroxy group.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O</smiles> is guanosine 5'-[gamma-thio]triphosphate. Its functional parent is GTP . It is also related to or classified as nucleoside triphosphate analogue .


The molecule <smiles>C(=O)([O-])C[C@@H]1[C@H](C(CC1)=O)C/C=C\CCO</smiles> <smiles>C(=O)([O-])C[C@@H]1[C@H](C(CC1)=O)C/C=C\CCO</smiles> is A 5-oxo monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is jasmonate(1-) . It is also related to or classified as 12-hydroxyjasmonates  .


The molecule <smiles>C/C=C/C=C/C1=C2[C@@H]3[C@@H](O1)[C@H](CCN3C=C4C2=CC(=O)C(C4=O)(C)OC(=O)CC(C)O)O</smiles> is a organic heterotetracyclic compound isolated from the fermentation broth of Trichoderma harzianum and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an organic heterotetracyclic compound, a beta-diketone, an organonitrogen heterocyclic compound, an enone, a cyclic ether, a carboxylic ester and a secondary alcohol. It derives from a 3-hydroxybutyric acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is pentacosanoic acid substituted by a hydroxy group at position 2. It is a 2-hydroxy fatty acid and a very long-chain fatty acid anion. It derives from a pentacosanoic acid. It is a conjugate acid of a 2-hydroxypentacosanoate.


The molecule <smiles>C(CCC([O-])=O)/C=C\C/C=C\C/C=C\CCCCCCC(C)O</smiles> <smiles>C(CCC([O-])=O)/C=C\C/C=C\C/C=C\CCCCCCC(C)O</smiles> is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 19-HETrE, 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 (omega-1)-hydroxy fatty acid anion  . It is also related to or classified as icosanoid anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-docosahexaenoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol.


The molecule <smiles>CC(=C)[C@H](CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)O</smiles> is a tetracyclic triterpenoid that is dammer-25-ene substituted by hydroxy groups at positions 20 and 24 and an oxo group at position 3 (the 24S-stereoisomer). It has been isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a diol. It derives from a hydride of a dammarane.


The molecule <smiles>CC1=CC(=CC(=C1C)C)OC(=O)NC</smiles> is a carbamate ester that consists of 3,4,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb. It has a role as an agrochemical and an insecticide. It derives from a 3,4,5-trimethylphenol.


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O</smiles> is the phosphosphingolipid that is the phosphate ester of C20 sphinganine. It derives from a C20 sphinganine. It is a conjugate acid of a C20 sphinganine 1-phosphate(1-).


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@H]4[C@H](O)[C@@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)O[C@@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]6[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]6CO)O[C@@H]5CO)[C@H]4O)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@H]4[C@H](O)[C@@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)O[C@@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]6[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]6CO)O[C@@H]5CO)[C@H]4O)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched 14-residue amino oligosaccharide comprising a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide backbone, to the mannosyl residue are connected alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl and alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units via (1->2) and (1->6) linkages respectively. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)NC(=O)C)O)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O</smiles> is a branched amino hexasaccharide made up from three galactose residues, two glucosamine residues and one glucose residue (at the reducing end); a constituent of human breast milk. It is an amino hexasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCC(C(C)C1=CC=C(O)C(F)=C1)C1=CC=C(O)C(F)=C1</smiles> <smiles>CCC(C(C)C1=CC=C(O)C(F)=C1)C1=CC=C(O)C(F)=C1</smiles> is A polyphenol that is 4,4'-(ethane-1,2-diyl)diphenol substituted by fluoro groups at positions 2 and 2', a methyl group at position 2 and an ethyl group at position 3.   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as phenylpropanoid , polyphenol .


The molecule <smiles>N[C@H]1CCC2=CC=CC3=C2N([C@@H](C3)C(O)=O)C1=O</smiles> <smiles>N[C@H]1CCC2=CC=CC3=C2N([C@@H](C3)C(O)=O)C1=O</smiles> is A non-proteinogenic amino acid derivative consisting of L-proline ortho- and peri-fused on to (3S)-3-amino-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one. Its functional parent is L-proline . It is also related to or classified as non-proteinogenic amino acid derivative .


The molecule <smiles>CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt having 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(4-sulfonatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate as the counterion. It is the standard dye in North American for staining collagen and is also used extensively in plant histology. It has a role as a histological dye. It contains an acid green 5(2-).


The molecule <smiles>C(CCC([O-])=O)/C=C\C/C=C\C/C=C\CCCCCCCCO</smiles> <smiles>C(CCC([O-])=O)/C=C\C/C=C\C/C=C\CCCCCCCCO</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of 20-HETrE, 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 omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as icosanoid anion .


The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(C)O</smiles> <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(C)O</smiles> is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 21-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as (omega-1)-hydroxy fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxydocosahexaenoate .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)N</smiles> is a corticotropin-releasing hormone from human/rat composed of Ser, Glu, Glu, Pro, Pro, Ile, Ser, Leu, Asp, Leu, Val, Phe, His, Leu, Leu, Arg, Glu, Val, Leu, Glu, Met, Ala, Arg, Ala, Glu, Gln, Leu, Ala, Gln, Gln, Ala, His, Ser, Asn, Arg, Lys, Leu, Met, Glu, Ile and Ile-NH2 residues joined in sequence. It is a corticotropin-releasing hormone and a peptidyl amide.


The molecule <smiles>CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](COC(C)(C)C)NC(=O)OCC3=CC=CC=C3</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of N-[(benzyloxy)carbonyl]-O-tert-butyl-L-serine with the primary amino group of ethyl (2E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(L-phenylalanylamino)pent-2-enoate. It is a potent enterovirus 3C protease inhibitor with EC50 of 180 nM against enterovirus 71 (EV71) and 60 nM against human rhinovirus 14 in a live virus-cell-based assay. It has a role as an antiviral agent, an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a benzyl ester, an ether, an ethyl ester, a L-serine derivative, a L-phenylalanine derivative, a member of pyrrolidin-2-ones, an enoate ester and a secondary carboxamide.


The molecule <smiles>CCC(C)(CO)O</smiles> is a glycol that is 1,2-butanediol carrying an additional methyl substituent at position 2. It derives from a hydride of an isopentane.


The molecule <smiles>C(C(=CC(=O)O)C(=O)O)C(=O)O</smiles> is a tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3. It is a conjugate acid of an aconitate(3-).


The molecule <smiles>COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=C(C=C3)O</smiles> is a member of the class of benzimidazoles that is fenbendazole in which the hydrogen at position 4 on the phenyl ring has been replaced by a hydroxy group. It has a role as a drug metabolite and a marine xenobiotic metabolite. It is a member of benzimidazoles, a carbamate ester, an aryl sulfide and a member of phenols. It derives from a fenbendazole.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])C)[H])C</smiles> is an organosulfonate oxoanion that is the conjugate base of tauroursodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3.  It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as cholanic acid conjugate anion .


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is an oxodocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoic acid.


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCC</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCC</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-butyryl-4'-phosphopantetheine; major species at pH 7.3. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-)  .


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> is A macrolide antibiotic that is the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexoside of 10-deoxymethynolide. It has the role of metabolite . Its functional parent is 10-deoxymethynolide . It is also related to or classified as glycoside  . It is also related to or classified as macrolide antibiotic , monosaccharide derivative .


The molecule <smiles>C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)/C)OC)OC(=O)N)\\C)C)OC)OC</smiles> is a 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. It is an ansamycin antibiotic that induces apoptosis and displays antitumour effects. It has a role as an antimicrobial agent, a Hsp90 inhibitor, a herbicide, a tyrosine kinase inhibitor and an apoptosis inducer. It is a lactam, a macrocycle and a member of 1,4-benzoquinones.


The molecule <smiles>C(=C\C/C=C\CCCCCO)\CCCCCCCC(=O)[O-]</smiles> <smiles>C(=C\C/C=C\CCCCCO)\CCCCCCCC(=O)[O-]</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxylinoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  . It is also related to or classified as polyunsaturated fatty acid anion .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCC([O-])=O)=O)C)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCC([O-])=O)=O)C)[H])C)[H])C</smiles> is A N-acylglycinate that is the conjugate base of glycoursodeoxycholic acid. obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as N-acylglycinate  . It is also related to or classified as cholanic acid conjugate anion .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#22 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#22, an icas#22 and a (3R,12R)-3,12-dihydroxytridecanoic acid.


The molecule <smiles>Clc1ccc(Cl)c(Cl)c1</smiles> <smiles>Clc1ccc(Cl)c(Cl)c1</smiles> is A trichlorobenzene with chloro substituents at positions 1, 2 and 4. It is also related to or classified as trichlorobenzene  .


The molecule <smiles>C[C@@H]1[C@@H]2C3=C([C@H](O1)C)C(=C4C(=O)C[C@]5(C6=C7C8=C([C@H](O[C@@H]([C@H]8O5)C)C)C(=C9C7=C(C3=C46)[C@@](O2)(CC9=O)O)O)O)O</smiles> is the product from the treatment of protoaphin aglucone with protoaphin dehydratase (EC 4.2.1.73). It is an organic polycyclic compound and a hemiketal. It is a conjugate acid of a xanthoaphin(1-).


The molecule <smiles>CCCCCCCCCCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 14:0, a 2-saturated fatty acid anion, an omega-methyl fatty acid anion and a 2,3-saturated fatty acid(1-). It is a conjugate base of a tetradecanoic acid.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5O[C@H]6[C@H]([C@@H]([C@H](OC6O)CO)O)O)CO)O)O)CO)O)O)CO)O)O)CO)O)O)O)O)O)O</smiles> is a mannohexaose consisting of three beta-D-mannopyranosyl residues, two alpha-D-mannopyranosyl residues and a D-mannopyransyl residue joined in sequence by (1->2) glycosidic linkages.


The molecule <smiles>O=C1C2=C(O)C3=C(CC[C@]([C@@H]3O[C@@H]4O[C@@H]([C@H](O)[C@@H](C4)N(C)C)C)(O)CC)C(=C2C(=O)C5=C1C(O)=CC=C5O)O</smiles> <smiles>O=C1C2=C(O)C3=C(CC[C@]([C@@H]3O[C@@H]4O[C@@H]([C@H](O)[C@@H](C4)N(C)C)C)(O)CC)C(=C2C(=O)C5=C1C(O)=CC=C5O)O</smiles> is Obelmycin G. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>Clc1cccc(Cl)c1Cl</smiles> <smiles>Clc1cccc(Cl)c1Cl</smiles> is A  trichlorobenzene carrying chloro substituents at positions 1, 2 and 3. It is also related to or classified as trichlorobenzene  .


The molecule <smiles>CCCCC(C1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)O</smiles> is a hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 1 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes, produced particularly by CYP1A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at both positions 1 and 2 are specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine(1-).


The molecule <smiles>C(=C(Cl)Cl)(Cl)Cl</smiles> is a chlorocarbon that is tetrachloro substituted ethene. It has a role as a nephrotoxic agent. It is a chlorocarbon and a member of chloroethenes.


The molecule <smiles>C(CCCCCCC(C)O)CCCCC([O-])=O</smiles> <smiles>C(CCCCCCC(C)O)CCCCC([O-])=O</smiles> is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 13-hydroxymyristic 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 (omega-1)-hydroxy fatty acid anion  .


The molecule <smiles>[H]C(C)=C1CN2C(=O)C3=CC(OC)=C(O)C=C3N[C@H](OC)[C@]2([H])C1</smiles> <smiles>[H]C(C)=C1CN2C(=O)C3=CC(OC)=C(O)C=C3N[C@H](OC)[C@]2([H])C1</smiles> is A pyrrolobenzodiazepine that is (11aS)-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine which is substituted at positions 2,5,7,8 and 11R by ethylidene, oxo, methoxy, hydroxy and methoxy groups, respectively. It is a natural product of Streptomyces achromogenes that binds covalently with guanine in the minor groove of DNA. It is an antitumoral compound which is active in ovarian, plasmacytoma, and leukemia cancer cell lines at nanomolar concentrations. It has the role of alkylating agent . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of bacterial metabolite .  It is also related to or classified as phenols  . It is also related to or classified as pyrrolobenzodiazepine , aromatic ether , olefinic compound .


The molecule <smiles>CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C</smiles> is a cyclopropanecarboxylate ester obtained by formal condensation between 2,2,3,3-tetramethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is an aromatic ether and a cyclopropanecarboxylate ester. It derives from a 2,2,3,3-tetramethylcyclopropanecarboxylic acid.


The molecule <smiles>C[N+](C)(C)C1=CC=CC=C1.[OH-]</smiles> is a quaternary ammonium salt that is the hydroxide of trimethylphenylammonium. It is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It contains a hydroxide and a trimethylphenylammonium.


The molecule <smiles>Oc1c(Cl)ccc(c1O)C(=C(Cl)Cl)c1ccc(Cl)cc1</smiles> <smiles>Oc1c(Cl)ccc(c1O)C(=C(Cl)Cl)c1ccc(Cl)cc1</smiles> is 1,1-dichloro-2-(4-chloro-2,3-dihydroxyphenyl)-2-(4-chlorophenyl)ethylene. It has the role of mouse metabolite .  It is also related to or classified as catechols  . It is also related to or classified as chlorophenylethylene , monochlorobenzenes .


The molecule <smiles>CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O)O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of guanosine 5'-triphosphate and ethanol. It derives from a GTP and an ethanol.


The molecule <smiles>Cc1ccccc1C([O-])=O</smiles> <smiles>Cc1ccccc1C([O-])=O</smiles> is A toluate that is the conjugate base of o-toluic acid. It has the role of xenobiotic metabolite . It is also related to or classified as toluate .


The molecule <smiles>CCCC/C=C/O/C=C/C=C\\CCCCCCCC(=O)O</smiles> is a divinyl ether fatty acid that is (9Z,11E,14E)-nonadeca-9,11,14-trienoic acid in which the methylene group at position 10 has been replaced by oxygen. It is a divinyl ether fatty acid and a long-chain fatty acid.


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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)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[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)CO)CO)O)O</smiles> is an amino oligosaccharide that is a branched dodecasaccharide derivative comprising N-acetylneuraminic acid, D-galactose, N-acetyl-D-glucosamine and D-mannoseD residues linked as shown. It constitutes the N-glycan moiety in human thyroglobulin. It is an amino oligosaccharide, a N-glycan derivative and a glucosamine oligosaccharide.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCCO</smiles> is a long-chain primary fatty alcohol that is (8Z,11Z,14Z)-icosatriene in which one of the methyl hydrogens at position 1 is replaced by a hydroxy group.


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-octanoyl-4'-phosphopantetheine; major species at pH 7.3. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-)  .


The molecule <smiles>CC(=CCC/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)/C)C</smiles> is the S-geranoyl derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a cis-geranoyl-CoA(4-).


The molecule <smiles>[I-].C[N+]1(C)CCN(CC1)c1ccccc1</smiles> <smiles>[I-].C[N+]1(C)CCN(CC1)c1ccccc1</smiles> is 1,1-dimethyl-4-phenylpiperazinium iodide. It has the role of nicotinic acetylcholine receptor agonist . It is also related to or classified as quaternary ammonium salt , N-arylpiperazine , piperazinium salt , organic iodide salt .


The molecule <smiles>C1=CC(=CN=C1)O</smiles> is a monohydroxypyridine that is pyridine in which the hydrogen at position 3 has been replaced by a hydroxy group. It has been detected as a thermal degradation product from the smoke of the burning leaves of Salvia divinorum, a Mexican psychoactive plant.


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC</smiles> is A glycodihydroceramide having an alpha-D-galacturonic acid residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. It has the role of epitope . It has the role of antigen . It is also related to or classified as glycodihydroceramide  .


The molecule <smiles>Cc1ccc(cc1)C([O-])=O</smiles> <smiles>Cc1ccc(cc1)C([O-])=O</smiles> is A toluate that is the conjugate base of p-toluic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as toluate .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H](CO)COP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate.


The molecule <smiles>NC(=N)NCCC[C@@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)N[C@@H](CO)C(O)=O</smiles> <smiles>NC(=N)NCCC[C@@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)N[C@@H](CO)C(O)=O</smiles> is A catechol-type natural product that is composed of 2,3-dihydroxybenzoic acid, D-arginine and L-serine joined in sequence by peptide linkages. It is a siderophore synthesized by the bacterial fish pathogen Vibrio anguillarum. It has the role of siderophore . It has the role of marine metabolite . It has the role of bacterial metabolite . Its functional parent is D-arginine . Its functional parent is L-serine . Its functional parent is 2,3-dihydroxybenzoic acid . It is also related to or classified as primary alcohol  .    It is also related to or classified as catechols  . It is also related to or classified as dipeptide  . It is also related to or classified as guanidines , monocarboxylic acid , triol .


The molecule <smiles>C/C=C/C=C/C=C/[C@H](C/C=C/C=O)O</smiles> is a polyunsaturated fatty aldehyde that is (2E,6E,8E,10E)-dodeca-2,6,8,10-tetraenal in which the pro-S hydrogen at position 5 has been replaced by a hydroxy group. It is a secondary allylic alcohol, an alpha,beta-unsaturated aldehyde, a polyunsaturated fatty aldehyde, a hydroxy fatty aldehyde and a medium-chain fatty aldehyde.


The molecule <smiles>CC(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O</smiles> <smiles>CC(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O</smiles> is A member of the class of abscisic acids in which the double bond betweeen positions 2 and 3 has cis- (natural) geometry. It has the role of abscisic acid receptor agonist . It is a conjugate acid of 2-cis-abscisate . It is also related to or classified as abscisic acids  .


The molecule <smiles>C1=CC(=CC=C1CC(C(=O)O)N)F</smiles> is a phenylalanine derivative in which the hydrogen at position 4 on the benzene ring is replaced by a fluoro group. It is a phenylalanine derivative, a non-proteinogenic alpha-amino acid and a member of monofluorobenzenes.


The molecule <smiles>ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1</smiles> <smiles>ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1</smiles> is A chlorophenylethane that is 2,2-bis(p-chlorophenyl)ethane substituted by two chloro groups at position 1. It is a metabolite of the  organochlorine insecticide, DDT. It has the role of xenobiotic metabolite . It is also related to or classified as chlorophenylethane , organochlorine insecticide , monochlorobenzenes .


The molecule <smiles>CC1=CCC(=CC1)C(C)C</smiles> is one of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and beta-terpinene being the others). In gamma-terpinene the double bonds are at the 1- and 4-positions of the p-menthane skeleton. It has a role as an antioxidant, a plant metabolite, a volatile oil component and a human xenobiotic metabolite. It is a monoterpene and a cyclohexadiene.


The molecule <smiles>C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC(=O)O</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as hexadecanedioyl. It is an O-(15-carboxypentadecanoyl)carnitine and an O-acyl-L-carnitine. It is a conjugate acid of an O-hexadecanedioyl-L-carnitine(1-).


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


The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1CCC(=O)NC1=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1CCC(=O)NC1=O</smiles> is A uridine 5'-phosphate that is the 5,6-dihydro derivative of uridine 5'-monophosphate. Its functional parent is uridine 5'-monophosphate . It is also related to or classified as uridine 5'-phosphate .


The molecule <smiles>C1=CC=C2C(=C1)NC3=CC=CC=C3S2</smiles> is the 10H-tautomer of phenothiazine. It has a role as a plant metabolite. It is a tautomer of a 4aH-phenothiazine, a 1H-phenothiazine and a 3H-phenothiazine.


The molecule <smiles>OC(CN1C(CC1)C(O)=O)C(NCCC(O)C(O)=O)C(O)=O</smiles> <smiles>OC(CN1C(CC1)C(O)=O)C(NCCC(O)C(O)=O)C(O)=O</smiles> is Isomugineic 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-])N)C(C(=O)[O-])C(=O)[O-]</smiles> is an L-alpha amino acid anion obtained by the deprotonation of the three carboxy groups of gamma-carboxy-L-glutamic acid. It is a L-alpha-amino acid anion and a tricarboxylic acid trianion. It is a conjugate base of a gamma-carboxy-L-glutamic acid zwitterion(2-).


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCC</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCC</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-hexanoyl-4'-phosphopantetheine; major species at pH 7.3. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-)  .


The molecule <smiles>C(CCCO[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[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@H]([C@@H]([C@H](O8)CO[C@@H]9[C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)CCN=[N+]=[N-]</smiles> is an oligosaccharide derivative that consists of the dodecasaccharide alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man linked at the reducing end glycosidically to a 6-azidohexyl group. It is an oligosaccharide derivative, a glycoside and an azide. It contains an alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man-yl group.


The molecule <smiles>CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A sphinganine derivative having a beta-D-glucosyl group at the 1-position and an octadecanoyl group attached to the nitrogen. It has the role of epitope . It is also related to or classified as glycodihydroceramide  .


The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N</smiles> is an iminium ion obtained by protonation of the imino group of Methyl violet 2B free base. It is a conjugate acid of a Methyl violet 2B free base.


The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)COC(=O)C</smiles> is a hydroxycalciol that is calcitriol with an acetoxy group at C-18. It has a role as a metabolite. It is a triol, a member of D3 vitamins and a hydroxycalciol. It derives from a calcitriol.


The molecule <smiles>CC1=NC2=C(N=C(NC2=O)[O-])N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O</smiles> is the anion formed from 6-methyl-7-oxo-8-(1-D-ribityl)lumazine by removal of a proton from the nitrogen at position 3 (i.e. between the oxo groups). It is the major species at physiological pH. It derives from a lumazine and a ribitol. It is a conjugate base of a 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-oxo tautomer). It is a tautomer of a 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-hydroxy tautomer)(1-).


The molecule <smiles>Cc1cccc2ccc(O)c(O)c12</smiles> <smiles>Cc1cccc2ccc(O)c(O)c12</smiles> is 8-methylnaphthalene-1,2-diol. Its functional parent is naphthalene-1,2-diol . It is also related to or classified as naphthalenediols , methylnaphthalenes .


The molecule <smiles>CC1=CC(CC(C1/C=C/C(=O)C)(C)C)O</smiles> is an apo carotenoid monoterpenoid that is alpha-ionone with a hydroxy substituent at position 3. It is an enone, a methyl ketone, a secondary alcohol and an apo carotenoid monoterpenoid. It derives from an alpha-ionone.


The molecule <smiles>FC1=CC=C(COC(=O)[C@@H](NC(=O)C2=C(C3=C(COB3O)C=C2)C)C(C)C)C=C1</smiles> <smiles>FC1=CC=C(COC(=O)[C@@H](NC(=O)C2=C(C3=C(COB3O)C=C2)C)C(C)C)C=C1</smiles> is AN11736. It is also related to or classified as organofluorine compound  . It is also related to or classified as organoboron compound , L-valine derivative .


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinopyranose. It is a conjugate base of an UDP-beta-L-arabinopyranose.


The molecule <smiles>CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C</smiles> is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by tert-butyl, 3,5-dimethylbenzoyl and 4-ethylbenzoyl groups respectively. It is an insecticide used widely against caterpillars. It has a role as a xenobiotic, an environmental contaminant and an ecdysone agonist. It derives from a N'-benzoyl-N-(tert-butyl)benzohydrazide.


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)[C@H]([C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O</smiles> is a member of benzodioxoles, an aromatic ether, a gamma-lactone, a member of benzyl alcohols and a secondary alcohol. It derives from a gamma-butyrolactone.


The molecule <smiles>[O-]S(=O)[O-].[Na+].[Na+]</smiles> is an inorganic sodium salt having sulfite as the counterion. It has a role as a food preservative and a reducing agent. It is an inorganic sodium salt and a sulfite salt. It contains a sulfite.


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCCCC</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCCCC</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-dodecanoyl-4'-phosphopantetheine; major species at pH 7.3. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-)  .


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCC</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCC</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-decanoyl-4'-phosphopantetheine; major species at pH 7.3. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-)  .


The molecule <smiles>CCCNC(C)C(=O)NC1=CC=CC=C1C</smiles> is an amino acid amide in which N-propyl-DL-alanine and 2-methylaniline have combined to form the amide bond; used as a local anaesthetic. It has a role as a local anaesthetic and an anticonvulsant. It is an amino acid amide and a monocarboxylic acid amide.


The molecule <smiles>CCCCCOC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)O</smiles> is a galactoglycerolipid that consists of 3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol in which the glycerol portion is alkylated at position 1 by a pentyl group.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)[O-])CO)O)O</smiles> is the 2-O-sulfonato-2'-O-hexadecanoyl derivative of alpha,alpha-trehalose. It is a trehalose sulfate, an organosulfate oxoanion and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CC[C@@H]([C@@H](O7)C)O)O)N(C)C)O</smiles> is an anthracycline antibiotic that is aclacinomycin A in which the keto group on the trisaccharide fragment has been reduced in a stereospecific manner to the corresponding alcohol. It has a role as an antimicrobial agent, an antineoplastic agent and a metabolite. It is an aminoglycoside, an anthracycline, a polyketide, a member of phenols, a tertiary alcohol, a trisaccharide derivative, a methyl ester and a member of tetracenequinones. It derives from an aklavinone. It is a conjugate base of an aclacinomycin N(1+). It is a tautomer of an aclacinomycin N zwitterion.


The molecule <smiles>C=12C=CC=CC1C3=C(C2)C(=C(C=C3)O)O</smiles> <smiles>C=12C=CC=CC1C3=C(C2)C(=C(C=C3)O)O</smiles> is A member of the class of  hydroxyfluorenes that is 9H-fluorene substituted by hydroxy groups at positions 1 and 2. It has the role of mouse metabolite . It is also related to or classified as hydroxyfluorenes .


The molecule <smiles>OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the alpha-anomer of UDP-alpha-D-glucose. It is used in nucleotide sugars metabolism. It has the role of fundamental metabolite . It is a conjugate acid of UDP-alpha-D-glucose(2-) . It is also related to or classified as UDP-D-glucose  .


The molecule <smiles>C1=CC=C(C=C1)NC(=O)CC[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 N(5)-phenyl-L-glutamine; major species at pH 7.3. It is a tautomer of a N(5)-phenyl-L-glutamine.


The molecule <smiles>BrCCBr</smiles> <smiles>BrCCBr</smiles> is A bromoalkane that is ethane carrying bromo substituents at positions 1 and 2. It is produced by marine algae. It has the role of mutagen . It has the role of fumigant . It has the role of carcinogenic agent . It has the role of mouse metabolite . It has the role of marine metabolite . It has the role of algal metabolite . It is also related to or classified as bromohydrocarbon , bromoalkane .


The molecule <smiles>CCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C</smiles> is the cationic form of a C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion.


The molecule <smiles>C(CCC)(C/C=C\C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O</smiles> <smiles>C(CCC)(C/C=C\C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O</smiles> is A HETE anion that is the conjugate base of 17-HETE, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as HETE anion .


The molecule <smiles>CC1([C@@H](N[C@H](S1)[C@@H](C(=O)[O-])NC(=O)CC2=CC=CC=C2)C(=O)[O-])C</smiles> is the penicilloate(2-) species that is the dianion formed from benzylpenicilloic acid by deprotonation of both carboxy groups. It is the major microspecies present at pH 7.3. It is a conjugate base of a benzylpenicilloic acid.


The molecule <smiles>CN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4.Br</smiles> is a hydrobromide. It has a role as a serotonergic agonist, a vasoconstrictor agent and a non-steroidal anti-inflammatory drug. It contains an eletriptan(1+).


The molecule <smiles>C/C=C\\C1=CC(=C(C=C1OC)OC)OC</smiles> is a phenylpropanoid that is benzene substituted by methoxy groups at positions 1, 2 and 4 and a propen-1-yl group at position 5. It has been isolated from Acorus. It has a role as a plant metabolite. It is a phenylpropanoid and a member of methoxybenzenes.


The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(O)c1ccccc1</smiles> <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(O)c1ccccc1</smiles> is A hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of [hydroxy(phenyl)methyl]succinic acid. It is also related to or classified as hydroxyacyl-CoA .


The molecule <smiles>CCNCCCNCCCCNCCCNCC</smiles> is a substituted spermine that is spermine in which a hydrogen attached to each of the primary amino groups has been replaced by an ethyl group. It has a role as an antineoplastic agent. It is a substituted spermine, a tetramine, a polyazaalkane and a secondary amino compound.


The molecule <smiles>CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a hydroxytoluene that is o-cresol carrying nitro substituents at positions 4 and 6. It has a role as a dinitrophenol insecticide, a fungicide and a herbicide. It is a dinitrophenol acaricide, a nitrotoluene and a hydroxytoluene. It derives from an o-cresol and a 2,4-dinitrophenol.


The molecule <smiles>[H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1</smiles> <smiles>[H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1</smiles> is an N,N-disubstituted toluene-p-sulfonamaide, with a structure close to that of darunavir. It is found to inhibit dimerization of HIV-1 protease subunits. It has the role of HIV protease inhibitor .  It is also related to or classified as sulfonamide  . It is also related to or classified as carbamate ester , cyclopentafuran .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O</smiles> is a member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 3,4,5-trimethoxyphenyl group. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a lignan, a furonaphthodioxole, a gamma-lactone and a member of methoxybenzenes.


The molecule <smiles>COC1=CC(=O)N(C1)C(=O)[C@H]1CSC(=N1)C(CO)NC(=O)C1=CSC(\C=N\O)=N1</smiles> <smiles>COC1=CC(=O)N(C1)C(=O)[C@H]1CSC(=N1)C(CO)NC(=O)C1=CSC(\C=N\O)=N1</smiles> is A peptide antibiotic isolated from soil and enteric bacteria. It is a protein synthesis inhibitor which exhibits antibacterial activity against both Gram-positive and Gram-negative bacteria. It has the role of antibacterial agent . It has the role of protein synthesis inhibitor . 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 tertiary carboxamide  . It is also related to or classified as primary alcohol  . It is also related to or classified as aldoxime  . It is also related to or classified as pyrroline  . It is also related to or classified as ether  . It is also related to or classified as peptide antibiotic , 1,3-thiazoles , gamma-lactam .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)NP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)NP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A nucleoside triphosphate analogue that is GTP in which the oxygen atom bridging the beta- to the gamma- phosphate is replaced by a nitrogen atom A non-hydrolyzable analog of GTP, it binds tightly to G-protein in the presence of Mg(2+). It is a conjugate acid of guanosine 5'-[beta,gamma-imido]triphosphate(4-) . It is also related to or classified as nucleoside triphosphate analogue .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/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 trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 4-saturated-trans-3-enoyl-CoA(4-). It is a conjugate base of a (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA.


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCCCCCC</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCCCCCC</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-tetradecanoyl-4'-phosphopantetheine; major species at pH 7.3. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-)  .


The molecule <smiles>CCC[C@@H](C(=O)O)N[C@@H](C)C(N1[C@]2(CCCC[C@]2(C[C@H]1C(O)=O)[H])[H])=O</smiles> <smiles>CCC[C@@H](C(=O)O)N[C@@H](C)C(N1[C@]2(CCCC[C@]2(C[C@H]1C(O)=O)[H])[H])=O</smiles> is A dipeptide obtained by formal condensation of one of the carboxy groups of N-[(1S)-1-carboxyethyl]-L-norvaline with the amino group of (2S,3aS,7aS)-octahydroindole-2-carboxylic acid. The major active metabolite of perindopril. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It has the role of drug metabolite .   It is also related to or classified as dipeptide  . It is also related to or classified as organic heterobicyclic compound , dicarboxylic acid , L-alanine derivative .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O)O[C@@H]6[C@H]([C@@H](O[C@H]([C@@H]6O)OCCCCCN)C)O)C)O)CO)O)O)O</smiles> is a branched hexasaccharide derivative consisting of a linear tetrasaccharide unit of beta-L-rhamnose, beta-D-glucose, and two alpha-L-rhamnose residues, linked sequentially (1->4), (1->3) and (1->3), to the non-reducing-end alpha-L-rhamnose residue is also linked (1->2) an alpha-D-glucuronosyl-(1->6)-alpha-D-glucosyl disaccharide branch, the whole linked glycosidically to a 5-aminopentyl group. It is a hexasaccharide derivative and a glycoside.


The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCC</smiles> <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCC</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-dodecanoyltaurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-)  .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N</smiles> is a tetrapeptide. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-glutamine.


The molecule <smiles>COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O</smiles> is a member of the class of coumestans that is coumestan with hydroxy substituents as positions 1, 8 and 9 and a methoxy substituent at position 3. It has a role as an antineoplastic agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer, a hepatoprotective agent and a metabolite. It is a member of coumestans, a delta-lactone, an aromatic ether and a polyphenol. It derives from a coumestan.


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)NCC(=O)[O-])OO</smiles> is a monocarboxylic acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine.


The molecule <smiles>C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O</smiles> is a bis(azo) compound that is 2-naphthol substituted at position 1 by a 4-{[(2-methylphenyl)diazenyl]phenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections, but which may also stain some protein bound lipids in paraffin sections. It has a role as a fluorochrome, a histological dye and a carcinogenic agent. It is a member of azobenzenes, a bis(azo) compound and a member of naphthols. It derives from a 2-naphthol.


The molecule <smiles>O=C1CCCO1</smiles> <smiles>O=C1CCCO1</smiles> is A  butan-4-olide that is tetrahydrofuran substituted by an oxo group at position 2. It has the role of metabolite . It has the role of neurotoxin . It is also related to or classified as butan-4-olide .


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)OCCC2CC(OC2=O)(C)C</smiles> is a butan-4-olide having a 2-(tosyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a tosylate ester.


The molecule <smiles>CC[C@@H](C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2S)-ethylmalonyl-CoA. It is a carboxylic acid anion and an omega-carboxyacyl-CoA(5-). It is a conjugate base of a (S)-ethylmalonyl-CoA.


The molecule <smiles>CC1=C([C@@](CC[C@@H]1O)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C</smiles> is a retinoid that is all-trans-retinoic acid which has been hydroxylated at the 4-pro-S position and at the 16 position. It is a retinoid, a monocarboxylic acid, a primary alcohol and a secondary allylic alcohol. It derives from an all-trans-4-hydroxyretinoic acid. It is a conjugate acid of a (4S)-4,16-dihydroxyretinoate.


The molecule <smiles>COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O</smiles> is a member of the class of 4'-methoxyisoflavones that is formononetin with a hydroxy group at the 2'position. It has a role as an anti-inflammatory agent. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from a formononetin. It is a conjugate acid of a 2'-hydroxyformononetin(1-).


The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of pimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a pimeloyl-CoA.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre. It has a role as an epitope.


The molecule <smiles>C[N+]1(CCCCC1)CCc1ccc(NC(=O)CCCC(O)=O)cc1</smiles> <smiles>C[N+]1(CCCCC1)CCc1ccc(NC(=O)CCCC(O)=O)cc1</smiles> is A dicarboxylic acid monoamide of glutaric acid containing benzene and piperidinium moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9. Its functional parent is glutaric acid . It is also related to or classified as dicarboxylic acid monoamide , piperidinium ion .