The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)C(O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)C(O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. Its functional parent is beta-D-GlcpNAc-(1->3)-D-Galp .  It is also related to or classified as oligosaccharide  . It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>C1=CC(=CC=C1[C@H](C(=O)O)N)O</smiles> is the D-enantiomer of 4-hydroxyphenylglycine. A non-proteinogenic amino acid found in Herpetosiphon aurantiacus. It is an enantiomer of a L-4-hydroxyphenylglycine. It is a tautomer of a D-4-hydroxyphenylglycine zwitterion.


The molecule <smiles>C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl</smiles> is a monocarboxylic acid that is the 4'-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a monocarboxylic acid, a dichlorobenzene, a secondary amino compound and a member of phenols. It derives from a diclofenac.


The molecule <smiles>CC1=C[C@H]([C@@H]([C@H](C1)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1O)c1cc(C=O)c(O)cc1O</smiles> <smiles>CC1=C[C@H]([C@@H]([C@H](C1)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1O)c1cc(C=O)c(O)cc1O</smiles> is A member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and 2,4-dihydroxybenzaldehyde moieties at positions 5'', 4'' and 3'' respectively. Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has the role of antioxidant . It has the role of plant metabolite .  It is also related to or classified as dihydroxybenzaldehyde  . It is also related to or classified as polyphenol , aromatic ketone .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino heptasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>[H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1(C)C(C(C1C(=O)O[C@H]1C[C@@]3([H])C[C@@H](OC(=O)C(\C)=C/C)[C@@]([H])(C1)N3C)c1ccccc1)C(O)=O)N2C</smiles> <smiles>[H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1(C)C(C(C1C(=O)O[C@H]1C[C@@]3([H])C[C@@H](OC(=O)C(\C)=C/C)[C@@]([H])(C1)N3C)c1ccccc1)C(O)=O)N2C</smiles> is Grahamine A, (rel)-. It has the role of metabolite . Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=NC2=C(N=CN=C29)N)O)OP(=O)(O1)[O-])[O-])[O-]</smiles> is a cyclic trinucleotide that consists of two AMP and one GMP units cyclised via 3',5'-linkages, major species at pH 7.3.


The molecule <smiles>CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)[NH3+]</smiles> is an organic cation that is the conjugate acid of fingolimod. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fingolimod.


The molecule <smiles>C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-]</smiles> is azobenzene substituted at the phenyl 4-positions by an amino and a nitro group. It has a role as a dye and an allergen. It is a member of azobenzenes and a primary arylamine. It derives from an azobenzene.


The molecule <smiles>CC1=C[C@H]([C@@H]([C@H](C1)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1O)c1c(O)ccc([C@H]2Oc3cc(O)ccc3C(=O)[C@@H]2O)c1O</smiles> <smiles>CC1=C[C@H]([C@@H]([C@H](C1)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1O)c1c(O)ccc([C@H]2Oc3cc(O)ccc3C(=O)[C@@H]2O)c1O</smiles> is A member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and dihydroflavonol moieties at positions 5'', 4'' and 3'' respectively. Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as dihydroflavonols  . It is also related to or classified as polyphenol , aromatic ketone .


The molecule <smiles>CC1=CC(=NO1)C(=O)NCCC2=CCCCC2</smiles> <smiles>CC1=CC(=NO1)C(=O)NCCC2=CCCCC2</smiles> is N-[2-(1-cyclohexenyl)ethyl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino ctasaccharide that is alpha-L-Fuc-(1->3)-[beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It has the role of carbohydrate allergen . It is also related to or classified as amino octasaccharide .


The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NCCN2[C@H](CN3C2=NC[C@H]3CC4=CC=CC=C4)CC5=CC=C(C=C5)OC)Br</smiles> <smiles>CC1=C(C=C(C=C1)C(=O)NCCN2[C@H](CN3C2=NC[C@H]3CC4=CC=CC=C4)CC5=CC=C(C=C5)OC)Br</smiles> is 3-bromo-N-[2-[(3R,6S)-6-[(4-methoxyphenyl)methyl]-3-(phenylmethyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-4-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](C(=O)[O-])[NH3+])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of L-Ala-gamma-D-Glu-meso-Dap-D-Ala, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a L-Ala-gamma-D-Glu-meso-Dap-D-Ala.


The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12</smiles> <smiles>C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12</smiles> is an acetate ester resulting from the formal condensation of the 21-hydroxy function of 6alpha-methylprednisolone compound with acetic acid. It has the role of anti-inflammatory drug . Its functional parent is 6alpha-methylprednisolone . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as acetate ester  .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 20-oxo steroid , steroid ester .


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)CC3=CC=NC=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)CC3=CC=NC=C3</smiles> is 1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)OC4=C(C=C5C(=C4O)C(=O)CC(O5)C6=CC=C(C=C6)O)OC)O</smiles> is a biflavonoid isolated from Cephalotaxus wilsoniana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavone and a methoxyflavone.


The molecule <smiles>CCCCCCCC1=CC(=O)C2=CC=CC=C2N1</smiles> is a quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2. It has a role as an antibacterial agent, an iron chelator, a signalling molecule and a metabolite. It is a tautomer of a 2-heptyl-4-hydroxyquinoline.


The molecule <smiles>CC(=O)c1c(O)cc2CC(O)CC(=O)c2c1C</smiles> <smiles>CC(=O)c1c(O)cc2CC(O)CC(=O)c2c1C</smiles> is A member of the class tetralins that is 3,4-dihydronaphthalen-1(2H)-one substituted by an acetyl, two hydroxy and methyl groups at positions 7, 3, 6 and 8 respectively. It isolated from Micromonospora and acts as an inhibitor of lipid peroxidation. It has the role of antioxidant . It has the role of metabolite . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as tetralins , cyclic ketone , methyl ketone , aromatic ketone .


The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO</smiles> is A branched hexasaccharide corresponding to the complete inner core of the lipopolysaccharide mutant 44/76(Mu-4) of Neisseria meningitidis. It is also related to or classified as oligosaccharide phosphate , amino hexasaccharide .


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(O)=O</smiles> is benarthin. It has the role of metabolite . It is also related to or classified as peptide  .


The molecule <smiles>[117Sn]</smiles> is the stable isotope of tin with relative atomic mass 116.902956, 7.68 atom percent natural abundance and nuclear spin (1)/2.


The molecule <smiles>CSCCC[C@@H](C(=O)[O-])N(O)O</smiles> is an N,N-dihydroxy-alpha-amino-acid anion obtained by deprotonation of the carboxy group of any N,N-dihydroxy-L-polyhomomethionine; major species at pH 7.3. It is a conjugate base of a N,N-dihydroxy-L-polyhomomethionine.


The molecule <smiles>O1C(CCC=2C(C=3C=4CCC(OC4C(O)=C(OC)C3)C=5C=C(OC)C(OC)=C(O)C5)=CC(OC)=C(O)C12)C=6C=C(OC)C(OC)=C(O)C6</smiles> <smiles>O1C(CCC=2C(C=3C=4CCC(OC4C(O)=C(OC)C3)C=5C=C(OC)C(OC)=C(O)C5)=CC(OC)=C(O)C12)C=6C=C(OC)C(OC)=C(O)C6</smiles> is 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12CSC(=N1)[C@@H](Cc1ccccc1)N(C)C(=O)[C@]1([H])CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccccc1)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@]([H])(NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@]1([H])CSC(=N1)[C@@H](CC)NC2=O)[C@@H](C)O</smiles> <smiles>[H][C@@]12CSC(=N1)[C@@H](Cc1ccccc1)N(C)C(=O)[C@]1([H])CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccccc1)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@]([H])(NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@]1([H])CSC(=N1)[C@@H](CC)NC2=O)[C@@H](C)O</smiles> is A 31-membered macrocyclic cyclodepsipeptide isolated from the cyanobacterium Lyngbya confervoides and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as macrocycle  .


The molecule <smiles>[H][C@]1(OC(O)(CO)C[C@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(OC(O)(CO)C[C@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CO</smiles> is the primary alcohol formed by reduction of N-acetylneuraminic acid. Its functional parent is N-acetylneuraminic acid . It is also related to or classified as primary alcohol  .


The molecule <smiles>C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O</smiles> is a glycosyloxyisoflavone that is genistin in which the hydroxy hydrogen at position 6'' has been replaced by a malonyl group. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a hydroxyisoflavone, a malonate ester, a monosaccharide derivative and a beta-D-glucoside. It derives from a genistein 7-O-beta-D-glucoside.


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(O)=O</smiles> is Tribenarthin. It has the role of metabolite . It is also related to or classified as peptide  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a C-glycosylphytoceramide consisting of 1-O-(alpha-D-galactopyranosyl)-N-nonacosanoylphytosphingosine with the anomeric oxygen replaced by a methylylidene group. It has a role as a ceramide allergen.


The molecule <smiles>C[C@@H]1CC[C@]2(CC[C@@H]([C@@H]2[C@]13CCC(=CC3)C)C(=C)C)C</smiles> is a carbotricyclic compound and diterpene that is 1',2',3',3a',5',6',7',7a'-octahydrospiro[cyclohex-3-ene-1,4'-indene] which is substituted by methyl groups at the 4, 5', and 7a' positions, and by an isopropenyl group at the 3' position. It is produced in the stele of Arabidopsis roots and contributes to the direct defense against root herbivores. It is a diterpene, a spiro compound and a carbotricyclic compound.


The molecule <smiles>Oc1ccc(cc1)-c1coc2cc(O)ccc2c1=O</smiles> <smiles>Oc1ccc(cc1)-c1coc2cc(O)ccc2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by an additional hydroxy group at position 4'. It has the role of EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor . It has the role of antineoplastic agent . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of plant metabolite . It has the role of phytoestrogen . It is a conjugate acid of daidzein(1-) . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)C=CC(=O)NC2=NCCS2</smiles> <smiles>CC(C)(C)C1=CC=C(C=C1)C=CC(=O)NC2=NCCS2</smiles> is 3-(4-tert-butylphenyl)-N-(4,5-dihydrothiazol-2-yl)-2-propenamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>[H][C@@]12CO[C@@H](c3cc(O)cc(OC)c3)[C@]1([H])C(=O)O[C@H]2c1cc(O)c(OC)c(OC)c1</smiles> <smiles>[H][C@@]12CO[C@@H](c3cc(O)cc(OC)c3)[C@]1([H])C(=O)O[C@H]2c1cc(O)c(OC)c(OC)c1</smiles> is A lignan that is tetrahydro-1H,3H-furo[3,4-c]furan-1-one substituted by a 3-hydroxy-4,5-dimethoxyphenyl at position 3 and a 3-hydroxy-4,5-dimethoxyphenyl group at position 5. Isolated from the rhizomes of Imperata cylindrica, it exhibits vasodilative activity. It has the role of metabolite . It has the role of vasodilator agent . It is also related to or classified as lignan  . It is also related to or classified as phenols  . It is also related to or classified as gamma-lactone  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(=O)OCC)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(=O)OCC)[C@H](O)[C@H](O)CO</smiles> is the carboxylic ester that is the ethyl ester of N-acetylneuraminic acid. Its functional parent is N-acetylneuraminic acid .  It is also related to or classified as ethyl ester  . It is also related to or classified as acetamides .


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(O)=O</smiles> is dibenarthin. It has the role of metabolite . It is also related to or classified as peptide  .


The molecule <smiles>C1CCC2=C(CC1)SC3=C2C(=NC=N3)SCC(=O)NCC4=CC=CO4</smiles> <smiles>C1CCC2=C(CC1)SC3=C2C(=NC=N3)SCC(=O)NCC4=CC=CO4</smiles> is N-(2-furanylmethyl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-d]pyrimidin-4-ylthio)acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC(C)C[C@@H](C(=O)NCC(=O)NC1=CC2=CC=CC=C2C=C1)N</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-leucylglycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.


The molecule <smiles>CC1=CC(=CC(=C1SC)C)OC(=O)NC</smiles> is a carbamate ester obtained by the formal condensation of the phenolic group of 3,5-dimethyl-4-(methylsulfanyl)phenol with the carboxy group of methylcarbamic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a molluscicide, an acaricide, an agrochemical, an avicide, a xenobiotic, an environmental contaminant and an insecticide. It is a carbamate ester and an aryl sulfide. It derives from a methylcarbamic acid and a 3,5-dimethyl-4-(methylsulfanyl)phenol.


The molecule <smiles>[H][C@]12OC3(OC4(C(C)C(OC(=O)\C=C\c5ccccc5)[C@@]1(O3)C(C)=C)C1C=C(C)CC1(O)C(O)C1(CO)OC1C24)\C=C\CCCCCCC</smiles> <smiles>[H][C@]12OC3(OC4(C(C)C(OC(=O)\C=C\c5ccccc5)[C@@]1(O3)C(C)=C)C1C=C(C)CC1(O)C(O)C1(CO)OC1C24)\C=C\CCCCCCC</smiles> is A diterpenoid isolated from the leaves of Daphne mucronata and exhibits anti-tumour and anti-metastatic activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of apoptosis inducer . Its functional parent is trans-cinnamic acid . It is also related to or classified as diterpenoid  .  It is also related to or classified as epoxide  . It is also related to or classified as triol , bridged compound , cinnamate ester , organic heterohexacyclic compound .


The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(N)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(N)=O)[C@H](O)[C@H](O)CO</smiles> is n-Acetylneuraminamide with beta-configuration at the anomeric centre. It is also related to or classified as N-acetylneuraminamide  .


The molecule <smiles>C[C@H]1OC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O</smiles> <smiles>C[C@H]1OC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O</smiles> is Streptobactin. It has the role of metabolite . It is also related to or classified as cyclodepsipeptide  .


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,9R,10R)-12-[(2R)-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>CC1=CC(CC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2C(CC(C=C2C)O)(C)C)\\C)\\C)/C)/C)(C)C)O</smiles> is a carotenol isolated from the white tuna, or albacore tuna (Thunnus albacares). It has a role as a marine metabolite and an animal metabolite.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide where N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl comprises the oligosaccharide component and the polyprenyl chain consists of eleven prenyl units. It is a conjugate acid of a N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-).


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OC1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is the organophosphate oxoanion formed by deprotonation of the phosphate OH in D-mannosyl ditrans,polycis-undecaprenyl phosphate. Major microspecies at pH 7.3. It is a conjugate base of a D-mannosyl ditrans,polycis-undecaprenyl phosphate.


The molecule <smiles>COc1cc(O)cc2OCc3c(oc4c5C=CC(C)(C)Oc5ccc34)-c12</smiles> <smiles>COc1cc(O)cc2OCc3c(oc4c5C=CC(C)(C)Oc5ccc34)-c12</smiles> is an organic heteropentacyclic compound that is 2H-pyrano[3',4',5'',6'']-pterocarpene substituted by a hydroxy group at position 7, a methoxy group at position 5 and geminal methyl groups at position 2''. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity. It has the role of metabolite . It has the role of antibacterial agent . It is also related to or classified as ether  . It is also related to or classified as phenols  . It is also related to or classified as organic heteropentacyclic compound .


The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(N)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(N)=O)[C@H](O)[C@H](O)CO</smiles> is the monocarboxylic acid amide formed from N-acetylneuraminic acid. Its functional parent is N-acetylneuraminic acid . It is also related to or classified as monocarboxylic acid amide  .


The molecule <smiles>CC1CC(CN(C1)C(=O)C(C)OC2=CC=CC=C2NC(=O)C)C</smiles> <smiles>CC1CC(CN(C1)C(=O)C(C)OC2=CC=CC=C2NC(=O)C)C</smiles> is N-[2-[1-(3,5-dimethyl-1-piperidinyl)-1-oxopropan-2-yl]oxyphenyl]acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2OC[C@](O)(CO)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2OC[C@](O)(CO)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is kaempferol attached to a beta-D-apiofuranosyl group at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via a glycosidic linkage. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase II. It has the role of metabolite . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It has the role of plant metabolite . Its functional parent is kaempferol . It is also related to or classified as alpha-L-rhamnoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion that is the conjugate base of 7-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 7-PAHSA.


The molecule <smiles>COC1=C(C=C(C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C</smiles> is a benzoate ester that is 3-hydroxy-4-methoxybenzoic acid in which the carboxy and phenolic hydrogens are replaced by trimethylsilyl groups. It is a silyl ether, a monomethoxybenzene and a benzoate ester. It derives from a 3-hydroxy-4-methoxybenzoic acid.


The molecule <smiles>CCCC[C@H](/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a 16-HETE(1-) that is the conjugate base of 16(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 16(R)-HETE. It is an enantiomer of a 16(S)-HETE(1-).


The molecule <smiles>COc1c(CC=C(C)C)c(O)cc2OCc3c(oc4cc(O)c(CC=C(C)C)cc34)-c12</smiles> <smiles>COc1c(CC=C(C)C)c(O)cc2OCc3c(oc4cc(O)c(CC=C(C)C)cc34)-c12</smiles> is A member of the class of coumestans that is 3,4-didehydroterocarpan substituted by hydroxy groups at positions 7 and 4', a methoxy group at position 5 and prenyl groups at positions 6 and 5'. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity. It has the role of antibacterial agent . It has the role of plant metabolite .   It is also related to or classified as coumestans  . It is also related to or classified as polyphenol , aromatic ether .


The molecule <smiles>OC[C@H]1OC(OCC=C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)C(O)=O)[C@H]1O</smiles> <smiles>OC[C@H]1OC(OCC=C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)C(O)=O)[C@H]1O</smiles> is A glycoside comprising 3-O-sulfo-D-glucuronic acid linked beta(1->3) to allyl D-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I and II. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It has the role of plant metabolite . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as dihydroxyflavone , kaempferol O-glucoside .


The molecule <smiles>CN1C2=NC3(CCCCC3)ON=C2C(=O)N(C1=O)C</smiles> <smiles>CN1C2=NC3(CCCCC3)ON=C2C(=O)N(C1=O)C</smiles> is 5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazine]-6',8'-dione. It is also related to or classified as organic heterotricyclic compound , spiro compound .


The molecule <smiles>CC1=C[C@@H]2[C@](CC[C@H]3[C@]2(CC[C@@H](C3(C)C)OC(=O)C)C=O)([C@]4([C@@]1(C(=C(C4=O)C)[O-])C)C(=O)OC)C</smiles> is an enolate anion resulting from the deprotonation of the enol group of andrastin A. Major species at pH 7.3. Published in Tetrahedron, 2013, 69(38), 8199-8204. http://dx.doi.org/10.1016/j.tet.2013.07.029 It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a conjugate base of an andrastin A.


The molecule <smiles>CC1(C[C@H]2C=C([C@H]3[C@]2(C1)C(=C)C(=O)OC3)C(=O)[O-])C</smiles> is a monocarboxylic acid anion that is the conjugate base of pentalenolactone E, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone E.


The molecule <smiles>CCOC(=O)c1cnc(N)nc1O</smiles> <smiles>CCOC(=O)c1cnc(N)nc1O</smiles> is an aminopyrimidine that is 2-amino-4-hydroxypyrimidine in which the hydrogen at position 5 is substituted by an ethoxycarbonyl group. It is also related to or classified as ethyl ester  . It is also related to or classified as aminopyrimidine , hydroxypyrimidine , pyrimidinecarboxylate ester .


The molecule <smiles>CCCCCCCCCCCCC(C)(O)C1CC(=O)NC(CO)C(=O)N[C@H](C)C(=O)NC(CC(O)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N[C@H]([C@@H](C)O)C(=O)O1</smiles> <smiles>CCCCCCCCCCCCC(C)(O)C1CC(=O)NC(CO)C(=O)N[C@H](C)C(=O)NC(CC(O)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N[C@H]([C@@H](C)O)C(=O)O1</smiles> is A cyclodepsipeptide consisting of a 3,4-dihydroxy-4-methylhexadecanoyl group attached to the amino terminus of the linear heptapeptide Ser-D-Ala-Asp-Asn-Asn-Ser-D-allo-Thr which is cyclised head-to-tail via the 3-hydroxy group on the hexadecanoyl chain. It is an antifungal drug isolated from  the barley solid culture of the fungus Glomospora sp. It has the role of antifungal agent . It has the role of fungal metabolite . Its functional parent is 3,4-dihydroxy-4-methylhexadecanoic acid . It is also related to or classified as primary alcohol  . It is also related to or classified as lactam  .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as monocarboxylic acid , peptide antibiotic .


The molecule <smiles>CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> is A methyl glycoside that is beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy. Its functional parent is beta-D-Galp-(1->4)-D-GlcpNAc . It is also related to or classified as methyl glycoside , disaccharide derivative .


The molecule <smiles>C1=C(C(=O)C=2C=CC(O)=C(C2O1)CC=C(C)C)C=3C=CC(O)=CC3</smiles> <smiles>C1=C(C(=O)C=2C=CC(O)=C(C2O1)CC=C(C)C)C=3C=CC(O)=CC3</smiles> is A 7-hydroxyisoflavone that is daidzein in which the aromatic hydrogen at position 8 has been replaced by a prenyl group. It has the role of plant metabolite . Its functional parent is daidzein .  It is also related to or classified as 7-hydroxyisoflavones  . It is also related to or classified as polyphenol , olefinic compound .


The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is kaempferol attached to a beta-D-galactopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has the role of metabolite . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of plant metabolite . Its functional parent is kaempferol . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as beta-D-galactoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>O1[C@@H](OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](NC(=O)C)CO)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](NC(=O)C)CO)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 6 of the galactitol moiety has been converted into the corresponding 2-acetamido-beta-D-glucopyranoside.  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as amino disaccharide .


The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C)O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid.


The molecule <smiles>C1=CC(=CC=C1/C=C(/C(=O)O)\\O)O</smiles> is a 2-hydroxy monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a hydroxy group and a hydrogen at position 3 is substituted by a 4-hydroxyphenyl group. It has a role as a mouse metabolite. It is a member of phenols and a 2-hydroxy monocarboxylic acid. It derives from an acrylic acid.


The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O</smiles> is coumarin carrying a methyl group at C-4 and a succinyl-leucyl-tryrosyl side-chain at C-7. It has a role as a peptidomimetic.


The molecule <smiles>C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O</smiles> is a carboxylic ester that is the diester obtained by the condensation of the hydroxy groups at positions 3 and 5 of (-)-quinic acid with the carboxy group of trans-caffeic acid. Isolated from Brazilian propolis and Suaeda glauca, it exhibits hepatoprotective and cytotoxic activities. It has a role as a metabolite, a hepatoprotective agent and an antineoplastic agent. It is a cyclitol carboxylic acid and a carboxylic ester. It derives from a (-)-quinic acid and a trans-caffeic acid.


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[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)C[C@@H](OC(=O)c5ccccc5)[C@]4(CO)[C@@H](O)C[C@@]32C)C1(C)C</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[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)C[C@@H](OC(=O)c5ccccc5)[C@]4(CO)[C@@H](O)C[C@@]32C)C1(C)C</smiles> is A triterpenoid saponin that is 3beta,16beta,28-trihydroxyolean-12-ene substituted by a beta-benzoyloxy group at position 22 and a 3-O-(beta-D-glucopyranosyl)-beta-D-xylopyranosyl group at position 3 via a glycosidic linkage. Isolated from Glochidion eriocarpum, it exhibits cytotoxicity against human cancer cell lines. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid , benzoate ester , triterpenoid saponin , disaccharide derivative .


The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](NC(C)=O)[C@@H]2NC(C)=O)C([O-])=O)[C@H]1O</smiles> <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](NC(C)=O)[C@@H]2NC(C)=O)C([O-])=O)[C@H]1O</smiles> is A triply-charged organophosphate oxoanion resulting from deprotonation of the diphosphate and carboxy groups of 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)cc3)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)cc3)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is kaempferol 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. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has the role of metabolite . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of plant metabolite . Its functional parent is kaempferol . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as beta-D-galactoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O)CO)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O)CO)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO</smiles> is A glucotetrose consisting of four alpha-D-glucopyranose residues joined in sequence by (1->6), (1->6) and (1->2) glycosidic linkages. It is also related to or classified as glucotetraose .


The molecule <smiles>COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC</smiles> is a racemate comprising equimolar amounts of (R)- and (S)-donepezil. A centrally acting reversible acetylcholinesterase inhibitor, its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a nootropic agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It contains a (R)-donepezil and a (S)-donepezil. It is a conjugate base of a donepezil (1+).


The molecule <smiles>C[C@H]1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O</smiles> is a member of the class of methanopterins resulting from the formal hydrogenation at the 7 and 8 positions of methanopterin. It is a conjugate acid of a 7,8-dihydromethanopterin(3-).


The molecule <smiles>CC1=C(C=CC(=C1)OC(=O)NC)N(C)C</smiles> is a carbamate ester that is phenyl methylcarbamate substituted by a dimethylamino group at position 4 and a methyl group at position 3. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a molluscicide, an acaricide and an agrochemical. It is a carbamate ester and a member of toluenes. It derives from a methylcarbamic acid.


The molecule <smiles>[H][C@]1(OC[C@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[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)C[C@@H](OC(=O)c5ccccc5)[C@]4(CO)[C@@H](O)C[C@@]32C)C1(C)C</smiles> <smiles>[H][C@]1(OC[C@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[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)C[C@@H](OC(=O)c5ccccc5)[C@]4(CO)[C@@H](O)C[C@@]32C)C1(C)C</smiles> is A triterpenoid saponin that is 3beta,16beta,28-trihydroxyolean-12-ene substituted by a beta-benzoyloxy group at position 22 and a 3-O-(beta-D-glucopyranosyl)-alpha-L-arabinopyranosyl  group at position 3 via a glycosidic linkage. Isolated from Glochidion eriocarpum, it exhibits cytotoxicity against human cancer cell lines. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid , benzoate ester , triterpenoid saponin , disaccharide derivative .


The molecule <smiles>COc1cc(\C=C\C(=O)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)ccc1O</smiles> is the O-acyl carbohydrate that is D-galactopyranose trans-feruloylated at position 6. Its functional parent is D-galactopyranose . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A kaempferol O-glucoside that is kaempferol attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has the role of metabolite . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of plant metabolite . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as dihydroxyflavone , kaempferol O-glucoside .


The molecule <smiles>CC(=NNC1=CC(=C(C=C1)Cl)C(=O)O)C2=CC3=C(C=C2)OCO3</smiles> <smiles>CC(=NNC1=CC(=C(C=C1)Cl)C(=O)O)C2=CC3=C(C=C2)OCO3</smiles> is 5-[2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoic acid. It is also related to or classified as organohalogen compound  . It is also related to or classified as benzoic acids .


The molecule <smiles>C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is conjugate base of S-(hydroxymethyl)glutathione. It has a role as a human metabolite. It is a conjugate base of a S-(hydroxymethyl)glutathione.


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)CC(C)(CC(=O)O)O)O</smiles> is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid. It has a role as a Saccharomyces cerevisiae metabolite. It is an omega-carboxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a glutaryl-CoA and a 3-hydroxy-3-methylglutaric acid.


The molecule <smiles>C1[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)CO)O)O)O</smiles> is a glycosylglucose consisting of alpha-L-arabinopyranose and beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-arabinopyranose.


The molecule <smiles>C1CCC[C@@H]2CCN3CCC[C@@H]([C@@H]3O2)CCCCCC[C@@H]4CCN5CCC[C@H]([C@@H]5O4)CC1</smiles> is an organic heteropentacyclic compound that is isolated from the marine sponge Xestospongia exigua. It has a role as a marine metabolite, an IP3 receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is an organic heteropentacyclic compound, a macrocycle, an oxacycle, an organonitrogen heterocyclic compound, a tertiary amino compound and an alkaloid.


The molecule <smiles>[Na+].[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](O)[C@]2(C)C([O-])=O</smiles> <smiles>[Na+].[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](O)[C@]2(C)C([O-])=O</smiles> is an organic sodium salt that is the monosodium salt of globostellatic acid D. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as organic sodium salt .


The molecule <smiles>COc1cc(\C=C\C(=O)OC[C@@H]2OC(O)[C@H](O)[C@H]2O)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)OC[C@@H]2OC(O)[C@H](O)[C@H]2O)ccc1O</smiles> is the O-acyl carbohydrate that is L-arabinofuranose trans-feruloylated at position 5. Its functional parent is L-arabinofuranose . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>COC1=CC=C(C=C1)N2C(=O)C(=CC3=C(NC4=CC=CC=C43)C(=O)OC)C(=O)NC2=O</smiles> <smiles>COC1=CC=C(C=C1)N2C(=O)C(=CC3=C(NC4=CC=CC=C43)C(=O)OC)C(=O)NC2=O</smiles> is 3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-1H-indole-2-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is kaempferol attached to a alpha-L-arabinopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via  glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against  topoisomerase I and II. It has the role of metabolite . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It has the role of plant metabolite . Its functional parent is kaempferol . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as alpha-L-arabinopyranoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>COC1=CC(=CC(=C1O)O)/C=C/C(=O)NCCCN(CCCCNC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC)C(=O)/C=C/C3=CC(=C(C(=C3)OC)O)O</smiles> is a spermidine hydroxycinnamic acid conjugate in which N-1 and N-5 of spermidine have formed amide bonds with a molecule each of 5-hydroxyferulic acid and N-10 has formed an amide bond with sinapic acid. It derives from a ferulic acid and a trans-sinapic acid.


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C3=CN=CC=C3</smiles> is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(pyridin-3-yl)piperidin-1-yl group and the sulfonyl sulfur carries a 4-acetamidophenyl substituent. It is a sulfonamide, a member of acetamides, a member of piperidines and a member of pyridines.


The molecule <smiles>[Na+].[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O</smiles> <smiles>[Na+].[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O</smiles> is an organic sodium salt that is the monosodium salt of globostellatic acid C. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino tetrasaccharide consisting of three alpha-L-fucosyl residues and an N-acetyl beta-D-glcosamine joined in a linear sequence by two (1->2)- and one (1->3)-linkages, respectively. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>[NH3+][C@H](CO)C([O-])=O</smiles> <smiles>[NH3+][C@H](CO)C([O-])=O</smiles> is A serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of D-serine. It is also related to or classified as serine zwitterion  .


The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@H]2OC[C@](O)(COC(C)=O)[C@@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@H]2OC[C@](O)(COC(C)=O)[C@@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is kaempferol attached to a 5-O-acetyl-alpha-D-apiofuranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerse I and II. It has the role of antineoplastic agent . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It has the role of plant metabolite . Its functional parent is kaempferol . It is also related to or classified as alpha-L-rhamnoside  .  It is also related to or classified as acetate ester  . It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C</smiles> is an acetate ester that is chavicol acetate substituted by an acetoxy group at position 1'. It has a role as a plant metabolite, a NF-kappaB inhibitor and an antineoplastic agent. It is an acetate ester and a phenylpropanoid. It derives from a chavicol.


The molecule <smiles>CCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a hydroxyoctanoate. It is a conjugate base of a 2-hydroxyoctanoic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O</smiles> is N(4)-{alpha-D-mannosyl-(1->6)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine.   It is also related to or classified as glucosaminoglycan  . It is also related to or classified as N(4)-glycosyl-L-asparagine , glucosamine oligosaccharide .


The molecule <smiles>[C@@H]1(CC[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC([O-])=O</smiles> <smiles>[C@@H]1(CC[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydroprostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>[Na+].[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(\C)C(OC)\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O</smiles> <smiles>[Na+].[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(\C)C(OC)\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O</smiles> is an organic sodium salt that is the monosodium salt of globostellatic acid B. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide consisting of two alpha-L-fucosyl residues and an N-acetyl beta-D-glcosamine joined in a linear sequence by a (1->2)- and a (1->3)-linkage, respectively. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C[C@@H]1CC[C@H](C2=C1CCC(=C2)C)[C@H](C)CCC=C(C)C</smiles> is a carbobicylic compound that is 1,2,3,4,5,6-hexahydronaphthalene which is carrying a (6S)-2-methylhept-2-en-6-yl group at position 1 and methyl groups at positions 4R and 7. It is a carbobicyclic compound, a diterpene and an olefinic compound.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</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 the role of plant metabolite .  It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as beta-D-galactoside  . It is also related to or classified as trihydroxyflavone , quercetin O-glycoside .


The molecule <smiles>C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)N5CCOCC5</smiles> is a member of the class of purines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by a [4-(morpholin-4-yl)phenyl]nitrilo group and a cyclohexylamino group, respectively. It has a role as an antineoplastic agent, a cell dedifferentiation agent, an adenosine A3 receptor antagonist and an Aurora kinase inhibitor. It is a member of purines, a member of morpholines, a secondary amino compound and a tertiary amino compound. It derives from a 9H-purine-2,6-diamine.


The molecule <smiles>C1C[NH+](CC[NH+]1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F</smiles> is a organic cation obtained by protonation of the two tertiary amino functions of vanoxerine It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a vanoxerine.


The molecule <smiles>C[C@@H](C1=CN=C(C=C1)C(F)(F)F)[S@@](=NC#N)(=O)C</smiles> is a [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has S configuration at both the sulfur atom and at the carbon attached to position 3 of the pyridine ring. It is an enantiomer of a (RC,RS)-sulfoxaflor.


The molecule <smiles>[Na+].[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(\C)C(=O)\C=C\C(C)=C\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O</smiles> <smiles>[Na+].[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(\C)C(=O)\C=C\C(C)=C\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O</smiles> is an organic sodium salt that is the monosodium of globostellatic acid A. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as organic sodium salt .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O</smiles> is an amino disaccharide consisting of a 9-O-acetyl-N-glycoloylneuraminosyl residue linked alpha(2->6) to an N-acetylglucosamine moiety. It is also related to or classified as amino trisaccharide .


The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCC/C=C\CCCCCCCC</smiles> <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCC/C=C\CCCCCCCC</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-oleoyltaurine; 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@H]1CCC2=C[C@@H](C\C(C)=C\C\C=C(C)\C=C\1)OC2=O</smiles> <smiles>CC(C)[C@H]1CCC2=C[C@@H](C\C(C)=C\C\C=C(C)\C=C\1)OC2=O</smiles> is A cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has the role of metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as diterpene lactone , cembrane diterpenoid .


The molecule <smiles>CCN(CC)S(=O)(=O)C1=CC=CC(=C1)NC(=O)C=CC2=CC(=CC=C2)[N+](=O)[O-]</smiles> <smiles>CCN(CC)S(=O)(=O)C1=CC=CC(=C1)NC(=O)C=CC2=CC(=CC=C2)[N+](=O)[O-]</smiles> is N-[3-(diethylsulfamoyl)phenyl]-3-(3-nitrophenyl)-2-propenamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O</smiles> is an amino tetrasaccharide that is beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc in which the hydroxy group at position 3 of the alpha-D-GalpNAc moiety has been glycosylated by a beta-D-Galp group. It is an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc.


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]([C@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1CCC3=O)C)O</smiles> is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol.


The molecule <smiles>CO[C@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@@](NC1=O)(SC)[C@@H](C)O</smiles> <smiles>CO[C@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@@](NC1=O)(SC)[C@@H](C)O</smiles> is A member of the class of 2,5-diketopiperazines with an indole substituent. It is a microbial metabolite isolated from the mycelia of a liquid fermentation culture of the fungus, Bionectria byssicola and has been shown to exhibit antibacterial activity against Staphylococcus aureus. It has the role of metabolite . It is also related to or classified as organic sulfide  .  It is also related to or classified as ether  . It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles .


The molecule <smiles>C(CCCCCCCCCCC)CC(=O)N(C)C</smiles> <smiles>C(CCCCCCCCCCC)CC(=O)N(C)C</smiles> is A fatty amide obtained by formal condensation of the carboxy group of hexadec-9-enoic acid with dimethylamine. Skin and eye irritant. It has the role of epitope . Its functional parent is dimethylamine . Its functional parent is tetradecanoic acid . It is also related to or classified as fatty amide .


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


The molecule <smiles>[NH3+][C@H](CO)C(O)=O</smiles> <smiles>[NH3+][C@H](CO)C(O)=O</smiles> is the D-enantiomer of serinium. It is a conjugate acid of D-serine . It is also related to or classified as serinium  .


The molecule <smiles>C1CC2=C(C1)SC3=C2C(=O)NC=N3</smiles> <smiles>C1CC2=C(C1)SC3=C2C(=O)NC=N3</smiles> is 2,6,7,8-tetrahydrocyclopenta[2,3]thieno[2,4-d]pyrimidin-1-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>[H][C@@]12CC[C@@H](O)C(C)(C)C1=CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C</smiles> <smiles>[H][C@@]12CC[C@@H](O)C(C)(C)C1=CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C</smiles> is alpha-glutinol. It has the role of metabolite . It is also related to or classified as organic hydroxy compound .


The molecule <smiles>CC1=CC(=CC(=C1)NCC(=O)O)C</smiles> is a glycine derivative whose structure comprises a glycine core carrying a N-(3,5-dimethylphenyl) substituent. It is a glycine derivative and a non-proteinogenic alpha-amino acid.


The molecule <smiles>CC1=CC(=CC(=C1)C(=O)O)C</smiles> is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 5. It derives from a benzoic acid. It is a conjugate acid of a 3,5-dimethylbenzoate.


The molecule <smiles>CN(C)c1ccc(cc1)C1=C([O-])C(C1=O)=C1C=CC(C=C1)=[N+](C)C</smiles> <smiles>CN(C)c1ccc(cc1)C1=C([O-])C(C1=O)=C1C=CC(C=C1)=[N+](C)C</smiles> is A squaraine dye having two 4-dimethylaminophenyl substituents attached to the cyclobutane ring. It has the role of fluorochrome . It has the role of squaraine dye . It is also related to or classified as dimethylaniline , squaraine .


The molecule <smiles>CN1C(=O)[C@@]23Cc4ccc(cc4N2C(=O)[C@]1(CO)SS3)[N+]([O-])=O</smiles> <smiles>CN1C(=O)[C@@]23Cc4ccc(cc4N2C(=O)[C@]1(CO)SS3)[N+]([O-])=O</smiles> is A pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring. It is an antibiotic isolated from the microbial strains Sphingomonas and Aspergillus fumigatus, and exhibits cytotoxic activity against four human cancer cell lines: HCT-116, A549, AGS, and DU145. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . It is also related to or classified as organic disulfide  . It is also related to or classified as C-nitro compound , organic heterotetracyclic compound , pyrazinoindole .


The molecule <smiles>CC(C)[C@@]1(O)CCC2=C[C@@H](C[C@](C)(O)\C=C\C[C@@](C)(O)\C=C\1)OC2=O</smiles> <smiles>CC(C)[C@@]1(O)CCC2=C[C@@H](C[C@](C)(O)\C=C\C[C@@](C)(O)\C=C\1)OC2=O</smiles> is A cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 8. It has been isolated from the leaves of Croton gratissimus. It has the role of metabolite .   It is also related to or classified as macrocycle  . It is also related to or classified as triol , diterpene lactone , cembrane diterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H](CO)O</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).


The molecule <smiles>CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)[NH3+])O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C</smiles> is the organic cation formed by protonation of the amino group in 3'-N-debenzoyltaxol. It is the major microspecies at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3'-N-debenzoyltaxol.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino decasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl tetrasaccharide branch. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino decasaccharide.


The molecule <smiles>CC(C)OC(=O)C1=C(N=CC=C1)N2CCN(CC2)C3=CC(=CC=C3)Cl</smiles> <smiles>CC(C)OC(=O)C1=C(N=CC=C1)N2CCN(CC2)C3=CC(=CC=C3)Cl</smiles> is 2-[4-(3-chlorophenyl)-1-piperazinyl]-3-pyridinecarboxylic acid propan-2-yl ester.   It is also related to or classified as isopropyl ester  . It is also related to or classified as piperazines , pyridines .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is dianion of UDP-N-acetyl-alpha-D-glucosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a nucleotide-sugar oxoanion and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-N-acetyl-alpha-D-glucosamine.


The molecule <smiles>NC[C@H](Cl)[C@@H](O)c1c[nH]c(N)n1</smiles> <smiles>NC[C@H](Cl)[C@@H](O)c1c[nH]c(N)n1</smiles> is girolline. It has the role of metabolite . It is also related to or classified as aralkylamine  .


The molecule <smiles>[H+].C1OCCN(C1)C2CCN(CC2)C3=CC4=C(C=C3CC)C(C5=C(C4(C)C)NC=6C5=CC=C(C6)C#N)=O</smiles> <smiles>[H+].C1OCCN(C1)C2CCN(CC2)C3=CC4=C(C=C3CC)C(C5=C(C4(C)C)NC=6C5=CC=C(C6)C#N)=O</smiles> is an organic cation obtained by protonation of alectinib. It is a conjugate acid of alectinib . It is also related to or classified as organic cation , ammonium ion derivative .


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)CO)O)O)O)O)O</smiles> is a glycosylgalactose consisting of beta-D-galactose having an alpha-L-fucosyl residue attached at the 2-position. It has a role as an epitope.


The molecule <smiles>CC(C)[C@@]1(O)CCC2=C[C@@H](CC(=C)[C@@H](O)CC[C@](C)(O)\C=C\1)OC2=O</smiles> <smiles>CC(C)[C@@]1(O)CCC2=C[C@@H](CC(=C)[C@@H](O)CC[C@](C)(O)\C=C\1)OC2=O</smiles> is A cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 7. It has been isolated from the leaves of Croton gratissimus. It has the role of metabolite .   It is also related to or classified as macrocycle  . It is also related to or classified as triol , diterpene lactone , cembrane diterpenoid .


The molecule <smiles>C([C@H]([C@H](C([C@@H]([C@H](CO)O)O)O)O)O)O</smiles> is a heptitol that is heptane-1,2,3,4,5,6,7-heptol that has R-configuration at positions 2, 3, 4 and 5, and S-configuration at position 6.


The molecule <smiles>COC(=O)CCCCCC(C(=C)C(=O)O)C(=O)O</smiles> is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 5-(methoxycarbonyl)pentyl group. The (-)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid, a methyl ester and a dicarboxylic acid.


The molecule <smiles>OP(=O)([O-])O[O]</smiles> is an inorganic radical anion, a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate acid of a (dioxido)trioxidophosphate(.2-).


The molecule <smiles>O1[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H]1CO</smiles> <smiles>O1[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H]1CO</smiles> is an amino trisaccharide consisting of a beta-D-mannopyranose residue and two 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as acetamides , amino trisaccharide .


The molecule <smiles>COc1c(O)c2N(CCc2c2cc([nH]c12)C(=O)N1CCc2c1c(O)c(OC)c1[nH]c(cc21)C(=O)N1CC2CC22C1=CC(=O)c1[nH]cc(C)c21)C(C)=O</smiles> <smiles>COc1c(O)c2N(CCc2c2cc([nH]c12)C(=O)N1CCc2c1c(O)c(OC)c1[nH]c(cc21)C(=O)N1CC2CC22C1=CC(=O)c1[nH]cc(C)c21)C(C)=O</smiles> is an antibiotic isolated from the culture broth of Streptomyces sp. QM16 with potent cytotoxic activity against the human tumor cells. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , bridged compound , organonitrogen heterocyclic compound , cyclic ketone .


The molecule <smiles>Cl.C1OCCN(C1)C2CCN(CC2)C3=CC4=C(C=C3CC)C(C5=C(C4(C)C)NC=6C5=CC=C(C6)C#N)=O</smiles> <smiles>Cl.C1OCCN(C1)C2CCN(CC2)C3=CC4=C(C=C3CC)C(C5=C(C4(C)C)NC=6C5=CC=C(C6)C#N)=O</smiles> is A hydrochloride obtained by combining alectinib with one molar equivalent of hydrochloric acid. Used for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>CN(C)C1=C2C3=C(C(=O)N(C=N3)C4=CC=C(C=C4)OC)SC2=NC=C1</smiles> <smiles>CN(C)C1=C2C3=C(C(=O)N(C=N3)C4=CC=C(C=C4)OC)SC2=NC=C1</smiles> is 9-(dimethylamino)-3-(4-methoxyphenyl)-4-pyrido[1,2]thieno[3,4-d]pyrimidinone. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC(C)[C@@]1(O)CCC2=C[C@@H](CC(=C)[C@H](O)CC[C@](C)(O)\C=C\1)OC2=O</smiles> <smiles>CC(C)[C@@]1(O)CCC2=C[C@@H](CC(=C)[C@H](O)CC[C@](C)(O)\C=C\1)OC2=O</smiles> is A  cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 7. It has been isolated from the leaves of Croton gratissimus. It has the role of metabolite .   It is also related to or classified as macrocycle  . It is also related to or classified as triol , diterpene lactone , cembrane diterpenoid .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])[NH3+])O)O)O</smiles> is an organophosphate oxoanion resulting from the deprotonation of the phosphate group of alpha-D-galactosamine 1-phosphate zwitterion. The major species at pH 7.3. It is a conjugate base of an alpha-D-galactosamine 1-phosphate zwitterion.


The molecule <smiles>C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C</smiles> is an androstane-3,17-dione with a 5beta-configuration. It has a role as a mouse metabolite. It is a 3-oxo-5beta-steroid and an androstane-3,17-dione.


The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC=CC=C3)=C(O)C=C(O)C2C</smiles> <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC=CC=C3)=C(O)C=C(O)C2C</smiles> is 5,7-Dihydroxy-3-methoxy-8-methylflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O1[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@H](O)[C@H]2O)C)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@H](O)[C@H]2O)C)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]1CO</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-L-fucopyranose joined in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->3)-beta-L-Fucp . Its functional parent is N-acetyllactosamine . It is also related to or classified as acetamides , amino trisaccharide .


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


The molecule <smiles>CO[C@@H]1CC=C(C)C[C@H]2OC(=O)C(CC\C(=C/C=C1\C)C(C)=C)=C2</smiles> <smiles>CO[C@@H]1CC=C(C)C[C@H]2OC(=O)C(CC\C(=C/C=C1\C)C(C)=C)=C2</smiles> is A  cembrane diterpenoid that is cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide substituted by a methoxy group at position 5. It has been isolated from the leaves of Croton gratissimus. It has the role of metabolite . It is also related to or classified as ether  .  It is also related to or classified as macrocycle  . It is also related to or classified as diterpene lactone , cembrane diterpenoid .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3S,9R,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(=O)(N)NC(=O)O</smiles> is a member of the class of ureas that is urea in which one of the hydrogens has been replaced by a carboxy group. It is a conjugate acid of a urea-1-carboxylate.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@H]([C@H]2OP(=O)([O-])[O-])O)O)O)O)O)O)O)OP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of mannose-(1D-myo-inositol 1-phosphate)2; major species at pH 7.3. It is a conjugate base of a mannose-(1D-myo-inositol 1-phosphate)2.


The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O</smiles> is a glycosyloxyisoflavone that is biochanin A 7-O-beta-D-glucoside in which the hydroxy group at position 6 of the glucosyl moiety has been acylated by one of the carboxy groups of malonic acid. It is a member of 4'-methoxyisoflavones, a glycosyloxyisoflavone and a beta-D-glucoside. It derives from a biochanin A. It is a conjugate acid of a biochanin A 7-O-beta-D-glucoside 6''-O-malonate.


The molecule <smiles>CCCCCCCCCCCC\C=C/CCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1</smiles> <smiles>CCCCCCCCCCCC\C=C/CCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1</smiles> is A member of the class of oxolanes that is tetrahydrofuran substituted by a  6-hydroxy-7-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)heptyl group at position 2 and a (8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl group at position 5. Isolated from Goniothalamus giganteus, it exhibits cytotoxic activity. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as polyketide  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as butenolide  . It is also related to or classified as oxolanes , tetrol .


The molecule <smiles>[H][C@@]12CCC3=C(CC[C@@]4(C)[C@]5([H])CC(C)(C)CC[C@]5(C)CC[C@]34C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CCC3=C(CC[C@@]4(C)[C@]5([H])CC(C)(C)CC[C@]5(C)CC[C@]34C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is A pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 8, which has a double bond between positions 8 and 9, and which is substituted by an alpha-methyl group at position 13.  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>N[C@@H](CCC(N)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(N)=O)C(O)=O</smiles> is an optically active form of glutamine having L-configuration. It has the role of micronutrient . It has the role of nutraceutical . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of L-glutaminate .  It is also related to or classified as glutamine  . It is also related to or classified as L-alpha-amino acid  . It is also related to or classified as glutamine family amino acid , proteinogenic amino acid .


The molecule <smiles>CC(=C)C1=C\C=C(C)/CC\C=C(C)\C[C@H]2OC(=O)C(CC\1)=C2</smiles> <smiles>CC(=C)C1=C\C=C(C)/CC\C=C(C)\C[C@H]2OC(=O)C(CC\1)=C2</smiles> is A cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has the role of metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as diterpene lactone , cembrane diterpenoid .


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]([C@H](O2)CO)O)O)O)O)O)O)O</smiles> is a trehalose in which both glucose residues have alpha-configuration at the anomeric carbon. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.


The molecule <smiles>C1[C@@H]([C@H](OC1OP(=O)(O)O)CO)O</smiles> is a 2-deoxyribose 1-phosphate with D-ribofuranose as the sugar. An intermediate in the metabolism of pyrimidine. It has a role as a fundamental metabolite. It derives from a D-ribofuranose. It is a conjugate acid of a 2-deoxy-D-ribofuranose 1-phosphate(2-).


The molecule <smiles>CC(C)(C(=O)CC1=CN(C2=CC=CC=C21)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is an indole alkaloid that is 1H-indole substituted by a 3-hydroxy-3-methyl-2-oxobutyl group at position 3 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an indole alkaloid, a ketone, a tertiary alcohol, a N-glycosyl compound and a tertiary alpha-hydroxy ketone.


The molecule <smiles>S(O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)O[C@@H]1CO)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)O[C@@H]1CO)(O)(=O)=O</smiles> is an oligosaccharide sulfate that is 2-acetamido-beta-D-glucopyanose in which the hydroxy groups at positions 3 and 4 have been glycosylated by alpha-L-fucopyransyl and 4-O-sulfo-beta-D-galactopyranosyl groups, respectively. It is also related to or classified as oligosaccharide sulfate , amino trisaccharide .


The molecule <smiles>[H][C@@]12C[C@](C)(C(=O)CC=C(C)C)[C@@]1([H])CC\C(C)=C\CCC2=C</smiles> <smiles>[H][C@@]12C[C@](C)(C(=O)CC=C(C)C)[C@@]1([H])CC\C(C)=C\CCC2=C</smiles> is A diterpenoid of the xeniaphyllane type isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as ketone  . It is also related to or classified as diterpenoid  .


The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H]2O[C@H](O)[C@H](N)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](OC[C@H]2O[C@H](O)[C@H](N)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A linear amino tetrasaccharide comprised of alpha-glucose, N-acetyl-alpha-glucosamine, alpha-glycero-alpha-D-manno-heptose and alpha-glucosamine residues linked (1->4), (1->2) and (1->6) respectively. It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>N[C@@H](CC#N)C(O)=O</smiles> <smiles>N[C@@H](CC#N)C(O)=O</smiles> is A cyanoamino acid that is the 3-cyano-derivative of L-alanine. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of 3-cyano-L-alaninate . It is also related to or classified as cyanoamino acid , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CC(=C)C1=C/C=C(C)/CC\C=C(C)\C[C@H]2OC(=O)C(CC\1)=C2</smiles> <smiles>CC(=C)C1=C/C=C(C)/CC\C=C(C)\C[C@H]2OC(=O)C(CC\1)=C2</smiles> is A  cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has the role of metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as diterpene lactone , cembrane diterpenoid .


The molecule <smiles>C1C=C[C@H](C2=C1NC3=CC=CC=C3N2)C(=O)O</smiles> is a member of the class of phenazines that is 1,4,5,10-tetrahydrophenazine substituted at position 1 by a carboxy group (the R-enantiomer). It is a member of phenazines and an aromatic amino acid. It is a conjugate acid of a (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylate.


The molecule <smiles>CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)[O-])O</smiles> is a phenolate anion resulting from the deprotonation of the 7-hydroxy group orlandin. It is the major microspecies at pH 7.3. It is a conjugate base of an orlandin.


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a disaccharide that is beta-D-xylose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-glucopyranoside. It is a glycoside, an alpha-D-glucoside and a glycosylxylose. It derives from a beta-D-xylose.


The molecule <smiles>[H][C@@]12C[C@](C)(C(=O)\C=C\C(C)(C)O)[C@@]1([H])CC\C(C)=C\CCC2=C</smiles> <smiles>[H][C@@]12C[C@](C)(C(=O)\C=C\C(C)(C)O)[C@@]1([H])CC\C(C)=C\CCC2=C</smiles> is A  diterpenoid of the xeniaphyllane type isolated from Sinularia gibberosa and has been shown to exhibit  antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as ketone  . It is also related to or classified as diterpenoid  . It is also related to or classified as tertiary alcohol  .


The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]3O[C@@H]3[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]3O[C@@H]3[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage. It is a conjugate acid of alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>[H]C(=CC=C([H])C(O)=O)C(O)=O</smiles> <smiles>[H]C(=CC=C([H])C(O)=O)C(O)=O</smiles> is A hexadienedioic acid with unsaturation at positions 2 and 4. It has the role of human xenobiotic metabolite . It is a conjugate acid of 5-carboxypenta-2,4-dienoate . It is also related to or classified as hexadienedioic acid , dicarboxylic fatty acid .


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


The molecule <smiles>CC(=O)N[C@@H](CS)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CS)C(O)=O</smiles> is an  N-acetyl-L-amino acid that is the N-acetylated derivative of the natural amino acid L-cysteine. It has the role of ferroptosis inhibitor . It has the role of geroprotector . It has the role of antioxidant . It has the role of antiinfective agent . It has the role of antiviral drug . It has the role of radical scavenger . It has the role of vulnerary . It has the role of antidote to paracetamol poisoning . It has the role of mucolytic . It has the role of human metabolite . It is a conjugate acid of N-acetyl-L-cysteinate . It is also related to or classified as N-acetyl-L-amino acid , acetylcysteine , L-cysteine derivative .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=NC=CN=C3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=NC=CN=C3)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CS)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 6-thio-alpha-D-galactopyranosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a 6-thio-beta-D-galactose.


The molecule <smiles>CC(O)(P(=O)(O)[O-])P(=O)(O)[O-]</smiles> is an organophosphonate dianion resulting from the removal of a proton from one of the hydroxy groups of each of the phosphonic acid groups of etidronic acid. The major species at pH 7.3. It is a conjugate base of an etidronic acid.


The molecule <smiles>CCOC(=O)C(C)O</smiles> is the ethyl ester obtained of 2-hydroxypropanoic acid. It has a role as a metabolite. It is a secondary alcohol, a lactate ester and an ethyl ester. It derives from a 2-hydroxypropanoic acid.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F</smiles> is 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[[(1-naphthalenylamino)-oxomethyl]amino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)S(=O)(=O)O</smiles> is a carbohydrate sulfonate that is D-gluconic acid in which the hydroxy group at position 6 is replaced by a sulfo group. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate sulfonate and a carbohydrate acid derivative. It derives from a D-gluconic acid. It is a conjugate acid of a 6-deoxy-6-sulfo-D-gluconate(2-).


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as myristoyl (tetradecanoyl). It has the role of human metabolite . It is also related to or classified as saturated fatty acyl-L-carnitine  . It is also related to or classified as long-chain fatty acyl-L-carnitine  . It is also related to or classified as O-tetradecanoylcarnitine  .


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as peptide anion .


The molecule <smiles>CC(=C)C1CCC(C(C1)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O</smiles> is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-4-isopropenylcyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It derives from a cyclohexane-1-carbonyl-CoA and a 2-hydroxy-4-isopropenylcyclohexanecarboxylic acid.


The molecule <smiles>CCN(Cc1ccc(Cl)nc1)C(\NC)=C\[N+]([O-])=O</smiles> <smiles>CCN(Cc1ccc(Cl)nc1)C(\NC)=C\[N+]([O-])=O</smiles> is A nitenpyram in which the double bond has E configuration.  It is also related to or classified as nitenpyram  . It is also related to or classified as chloropyridyl insecticide .


The molecule <smiles>C1=C[NH+]=CN1</smiles> is an imidazolium ion that is the cation resulting from protonation at the 3-position of 1H-imidazole. It is a conjugate acid of a 1H-imidazole.


The molecule <smiles>CN1COCN(Cc2cnc(Cl)s2)C1=N[N+]([O-])=O</smiles> <smiles>CN1COCN(Cc2cnc(Cl)s2)C1=N[N+]([O-])=O</smiles> is an oxadiazane that is tetrahydro-N-nitro-4H-1,3,5-oxadiazin-4-imine bearing (2-chloro-1,3-thiazol-5-yl)methyl and methyl substituents at positions 3 and 5 respectively. It has the role of antifeedant . It has the role of neonicotinoid insectide . It has the role of xenobiotic . It has the role of carcinogenic agent . It has the role of environmental contaminant . Its functional parent is 2-chlorothiazole . It is also related to or classified as organochlorine compound  .   It is also related to or classified as 2-nitroguanidine derivative  . It is also related to or classified as 1,3-thiazoles , oxadiazane .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is 1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@H]1([C@H]([C@@H](CC1=O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-]</smiles> <smiles>[C@H]1([C@H]([C@@H](CC1=O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-]</smiles> is A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (R)-PGA2-S-glutathione conjugate; major species at pH 7.3. Its functional parent is prostaglandin A2(1-) . Its functional parent is glutathionate(1-) . It is also related to or classified as prostanoid anion .


The molecule <smiles>CNC(=O)ON1C(=O)CCC1=O</smiles> is a member of the class of pyrrolidinones that is N-hydroxysuccinimide in which the hydroxyl hydrogen is replaced by a methylcarbamoyl group. It has a role as an apoptosis inducer. It is a carbamate ester, a dicarboximide, a pyrrolidinone and a N-hydroxysuccinimide ester. It derives from a succinimide.


The molecule <smiles>NC(=N)N[N+]([O-])=O</smiles> <smiles>NC(=N)N[N+]([O-])=O</smiles> is 1-nitroguanidine. It is also related to or classified as nitroguanidine  . It is also related to or classified as one-carbon compound .


The molecule <smiles>ClC(=O)C1=CC=CC=C1</smiles> <smiles>ClC(=O)C1=CC=CC=C1</smiles> is an acyl chloride consisting of benzene in which a hydrogen is replaced by an acyl chloride group. It is an important chemical intermediate for the manufacture of other chemicals, dyes, perfumes, herbicides and pharmaceuticals. It has the role of carcinogenic agent . Its functional parent is benzoic acid . It is also related to or classified as benzenes , acyl chloride .


The molecule <smiles>[C@]1(N(N=C(C1)C(=O)O)C=2C=CC(=CC2Cl)Cl)(C(O)=O)C</smiles> <smiles>[C@]1(N(N=C(C1)C(=O)O)C=2C=CC(=CC2Cl)Cl)(C(O)=O)C</smiles> is A 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid that has S configuration. It is also related to or classified as 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid  .


The molecule <smiles>C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O</smiles> is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a hydroxy group at position 3 and phenyl group at position 5. It has a role as a xenobiotic, an environmental contaminant and an anxiolytic drug. It is a 1,4-benzodiazepinone and an organochlorine compound.


The molecule <smiles>C=CN1CC1</smiles> is a vinylaziridine that consists of aziridine having a single vinyl group located at position 1. It is a vinylaziridine and a member of 1-vinylaziridines.


The molecule <smiles>S(O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NCCS(O)(=O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H])(O)(=O)=O</smiles> <smiles>S(O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NCCS(O)(=O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H])(O)(=O)=O</smiles> is Taurochenodeoxycholic acid 7-sulfate. It is also related to or classified as bile acid taurine conjugate .


The molecule <smiles>[C@@]1(N(N=C(C1)C(=O)O)C=2C=CC(=CC2Cl)Cl)(C(O)=O)C</smiles> <smiles>[C@@]1(N(N=C(C1)C(=O)O)C=2C=CC(=CC2Cl)Cl)(C(O)=O)C</smiles> is A 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid that has R configuration. It is also related to or classified as 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid  .


The molecule <smiles>CCCCCCCC[C@H]([C@H](CCCCCCCC(=O)O)OP(=O)(O)O)O</smiles> is a carboxyalkyl phosphate that is octadecanoic acid carrying phosphonooxy and hydroxy substituents at positions 9 and 10 respectively. It is a carboxyalkyl phosphate and a hydroxy monocarboxylic acid. It derives from an octadecanoic acid. It is a conjugate acid of a (9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoate.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)([O-])[O-]</smiles> is a D-glucopyranose 6-phosphate(2-) resulting from deprotonation of the phosphate OH groups of D-galactopyranose 6-phosphate; major species at pH 7.3. It is a conjugate base of a D-galactopyranose 6-phosphate.


The molecule <smiles>CN1CCC=C(C1)C(=O)OC.Br</smiles> <smiles>CN1CCC=C(C1)C(=O)OC.Br</smiles> is arecoline hydrobromide. It has the role of toxin . It has the role of carcinogenic agent . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1(N(N=C(C1)C(=O)O)C=2C=CC(=CC2Cl)Cl)(C(O)=O)C</smiles> <smiles>C1(N(N=C(C1)C(=O)O)C=2C=CC(=CC2Cl)Cl)(C(O)=O)C</smiles> is A member of the class of pyrazoles that is 4,5-dihydro-1H-pyrazole substituted by a 2,4-dichlorophenyl group, carboxy group, carboxy group and methyl group at positions 1,3,5 and 5, respectively. It is also related to or classified as dichlorobenzene  . It is also related to or classified as pyrazoles , dicarboxylic acid .


The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4CCO[C@H]4O3)CC[C@@H]([C@]25CO5)OC(=O)C)COC(=O)C)OC(=O)C</smiles> is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O</smiles> is Taurochenodeoxycholic acid 3-sulfate. It is a conjugate acid of taurochenodeoxycholate 3-sulfate . It is also related to or classified as bile acid taurine conjugate .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)OS(=O)(=O)O</smiles> is a monosaccharide sulfate that is D-galactose carrying a single sulfo substituent at position 6. It derives from a D-galactopyranose.


The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as lauroyl (dodecanoyl). It is also related to or classified as saturated fatty acyl-L-carnitine  . It is also related to or classified as medium-chain fatty acyl-L-carnitine  . It is also related to or classified as O-dodecanoylcarnitine  . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>C=1(C=2C(C=C(C1)O)=CC3=C(C2O)C(CC(O3)(O)C)=O)O</smiles> <smiles>C=1(C=2C(C=C(C1)O)=CC3=C(C2O)C(CC(O3)(O)C)=O)O</smiles> is A heptaketide that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2 and four hydroxy substituents at positions 2, 5, 6 and 8. It has the role of Aspergillus metabolite . It is also related to or classified as phenols  . It is also related to or classified as cyclic hemiketal , heptaketide , naphtho-gamma-pyrone .


The molecule <smiles>C(C[N+](=O)[O-])C(=O)[O-]</smiles> is the conjugate base of 3-nitropropanoic acid; major species at pH 7.3. It is a conjugate base of a 3-nitropropanoic acid. It is a tautomer of a 3-aci-nitropropanoate.


The molecule <smiles>C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)[C@H](C)O</smiles> is a monocarboxylic acid anion that is the conjugate base of mupirocin obtained by the deprotonation of the carboxy group; major microspecies at pH 7.3. It is a conjugate base of a mupirocin.