mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>NC1=C(O)C=CC=C1C(=O)CC(=O)C([O-])=O</smiles> is A dioxo monocarboxylic acid anion that is the conjugate base of 4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid resulting from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as dioxo monocarboxylic acid anion.
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)COP(=O)(O)O)O)O)O)O)O)O)O</smiles> is a trehalose phosphate. It has a role as an Escherichia coli metabolite. It derives from an alpha,alpha-trehalose. It is a conjugate acid of an alpha,alpha-trehalose 6-phosphate(2-).
The molecule <smiles>CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O</smiles> is an aminonaphthalenesulfonic acid that is the free acid form of trypan blue dye. It has a role as a dye. It is a member of naphthols, an aminonaphthalenesulfonic acid and a member of azobenzenes. It is a conjugate acid of a trypan blue(4-).
The molecule <smiles>[C@]12([C@]([C@]3([C@@]([C@@]4([C@@](CC3)([C@](CC4)([C@@H](CC[C@H]([C@H]([C@H](CO[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5N)O)O)CO)O)O)O)C)[H])[H])C)(CC1)[H])C)(CC[C@@]6([C@@]2(CCCC6(C)C)C)[H])C)[H]</smiles> is A hopanoid that is bacteriohopanetetrol carrying a beta-D-glucosaminyl residue at position 35. It has the role of bacterial metabolite. Its functional parent is bacteriohopane-32,33,34,35-tetrol.  It is also related to or classified as D-glucosaminide . It is also related to or classified as hopanoid . It is also related to or classified as triol, monosaccharide derivative.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C=C(CO[C@@H]3O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> is fischeroside B. It has the role of metabolite. It is also related to or classified as diterpene glycoside.
The molecule <smiles>COc1cc(O)c(C(CO)C(O)CO)c2oc(=O)c3C(=O)CCc3c12</smiles> is an organic heterotricyclic compound obtained by oxidative cleavage of the furofuran ring system of aflatoxin B1. It has the role of xenobiotic metabolite. Its functional parent is aflatoxin B1.   It is also related to or classified as phenols . It is also related to or classified as organic heterotricyclic compound, triol, aromatic ether, aromatic ketone.
The molecule <smiles>COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3)OC</smiles> is 5,7-dimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as 9Z-octadecenoyl (oleoyl). It is a conjugate acid of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-).
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O</smiles> is a trisaccharide consisting of alpha-L-arabinopyranose, beta-D-glucopyranose, and alpha-L-arabinopyranose residues joined in sequence by (1->2) glycosidic bonds. It derives from a beta-D-Glcp-(1->2)-alpha-L-Arap.
The molecule <smiles>[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is isocitrate(2-). It is a conjugate acid of isocitrate(3-). It is also related to or classified as tricarboxylic acid dianion.
The molecule <smiles>OC(=O)\C=C1OC(=O)C(Cl)=C\1</smiles> is the 2-chloro derivative of cis-4-carboxymethylenebut-2-en-1,4-olide. Its functional parent is cis-4-carboxymethylenebut-2-en-4-olide. It is a conjugate acid of cis-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide.  It is also related to or classified as 2-chloro-4-carboxymethylenebut-2-en-1,4-olide . It is also related to or classified as chlorodienelactone.
The molecule <smiles>[H][C@@]12C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(C)=O)[C@@]2([H])C1(C)C</smiles> is fischeroside A. It has the role of metabolite. It is also related to or classified as diterpene glycoside.
The molecule <smiles>CC12CCC(CC1CCC3C2CCC4(C3CC=C4C5=CC=CC=C5)C)O</smiles> is 10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O</smiles> is a 1-acyl-sn-glycerol that has hexadecanoyl (palmitoyl) as the 1-acyl group. It is a 1-acyl-sn-glycerol, a 1-monopalmitoylglycerol and a monoacylglycerol 16:0. It is an enantiomer of a 3-palmitoyl-sn-glycerol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCC(C)C)O</smiles> is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1</smiles> is A C-glycosyl compound that is isovitexin in which the hydrogen at position 8 is replaced by a beta-D-glucosyl residue. It has the role of metabolite. Its functional parent is isovitexin. It is also related to or classified as C-glycosyl compound, trihydroxyflavone.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OS(=O)(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC([C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C(O)CCCCCCCCCCCCCCC)C)C)C)C)C)C)C)C)=O)OC(CCCCCCCCCCCCCCCCC)=O</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with stearic acid, and at the 3-position with a hydroxyphthioceranoic acid (an octamethyl-branched dextrogyre C32 long chain where the stereochemistry at all methyl branches is L). It has the role of antigen. Its functional parent is alpha,alpha-trehalose. It is also related to or classified as sulfoglycolipid, polyacyl alpha,alpha-trehalose derivative.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> is 1-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate that is the conjugate base of N-dodecanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-dodecanoylglycine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)[O-])O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as docosanoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-docosanoylsphingosine.
The molecule <smiles>CN1C(=O)C2=C(N=CN2)N(C1=O)CCC</smiles> is an oxopurine that is 1-methyl-7H-xanthine in which the hydrogen attached to the nitrogen at position 3 has been replaced by a propyl group. It has the role of bronchodilator agent. Its functional parent is enprofylline. Its functional parent is 1-methyl-7H-xanthine. It is also related to or classified as oxopurine.
The molecule <smiles>[C@]12([C@]([C@]3([C@@]([C@@]4([C@@](CC3)([C@](CC4)([C@@H](CC[C@H]([C@H]([C@H](CO[C@@H]5[C@]([C@H]([C@@H]([C@H]5N)O)O)(CO)O)O)O)O)C)[H])[H])C)(CC1)[H])C)(CC[C@@]6([C@@]2(CCCC6(C)C)C)[H])C)[H]</smiles> is A hopanoid that is isolated from Burkholderia cenocepacia and Methylobacterium organophilum. It has the role of bacterial metabolite. Its functional parent is bacteriohopane-32,33,34,35-tetrol. It is also related to or classified as hopanoid . It is also related to or classified as amino cyclitol.
The molecule <smiles>CNc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1</smiles> is 2-[4'-(Methylamino)phenyl]quinazolin-4(3H)-one. It has the role of metabolite. It is also related to or classified as quinazolines.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3R,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C</smiles> is the (1S,2R)-(+)-diastereoisomer of propoxyphene. It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is an enantiomer of a levopropoxyphene.
The molecule <smiles>C[C@@H]1[C@@H]2CC[C@]([C@@H](C2)OC1=O)(C)O</smiles> is an organic heterobicyclic compound that is 2-oxabicyclo[3.3.1]nonan-3-one which has been substituted by an oxo group at position 3, methyl groups at positions 4 and 8, and by a hydroxy group at position 8 (the 1R,4R,5R,8S stereoisomer). Isolated from the plant endophytic fungus Pestalotiopsis foedan. It has a role as an antifungal agent and a fungal metabolite. It is a monoterpene, an organic heterobicyclic compound, a tertiary alcohol, a monoterpenoid and a delta-lactone.
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)F)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)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]1\C=C\C=C/C(=O)NC2=C(C)C(=O)c3c4[C@H](O)[C@](C)(O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)Oc4c(C)c(O)c3C2=O</smiles> is Chaxamycin D, rel-. It has the role of metabolite. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC[C@@]1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion that is the dianion of beta-D-fructofuranose 6-phosphate arising from deprotonation of the phosphate OH groups. It has the role of fundamental metabolite. Its functional parent is beta-D-fructofuranose. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3R,9S,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C=C/[C@@H]([C@@H](/C=C/C1=C(C(=CC=C1)O)C=O)O)O</smiles> is a benzaldehyde that is salicylaldehyde which is substituted at position 6 by a (3R,4S,5E)-3,4-dihydroxyhepta-1,5-dien-1-yl group. It is a phytotoxic metabolite, isolated from the rice blast fungi Magnaporthe oryzae and Magnaporthe grisea. It has a role as a fungal metabolite. It is a heptaketide, a triol, a secondary allylic alcohol, a homoallylic alcohol, a member of benzaldehydes and a member of phenols.
The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O</smiles> is an aryl phosphate resulting from the mono-esterification of phosphoric acid with 4-nitrophenol. It has a role as a mouse metabolite. It derives from a 4-nitrophenol. It is a conjugate acid of a 4-nitrophenyl phosphate(2-).
The molecule <smiles>C[C@H]1\C=C\C=C/C(=O)NC2=C(C)C(=O)c3c(C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)c(O)c(C)c(O)c3C2=O</smiles> is Chaxamycin C, rel-. It has the role of metabolite. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C12=C(C)C3=[N+]4C(=CC5=[N+]6C(=C(C7=[N+]8[C@@]([C@@]9(N1[Co-4]864[N+]=%10C%11=CC=C(C=C%11N(C%10)[C@@H]%12[C@@H]([C@@H]([C@H](O%12)CO)OP(O[C@@H](CNC(CC[C@@]2([C@H]9CC(=O)N)C)=O)C)(=O)[O-])O)OC)[H])([C@]([C@@H]7CCC(N)=O)(CC(=O)N)C)C)C)[C@@]([C@@H]5CCC(=O)N)(C)CC(N)=O)C([C@@H]3CCC(=O)N)(C)C</smiles> is 5-methoxybenzimidazolylcob(I)amide(1-). It is also related to or classified as corrinoid . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)OCCO)OCCO)O)O)O)O)O)O</smiles> is 2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a stilbenoid that is piceatannol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite, an antioxidant and an antineoplastic agent. It is a polyphenol, a stilbenoid, a beta-D-glucoside and a monosaccharide derivative. It derives from a piceatannol.
The molecule <smiles>CC(C)[C@]1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)[O-])C</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazapyr. It is a conjugate base of a (S)-imazapyr. It is an enantiomer of a (R)-imazapyr(1-).
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1\C=C\C=C/C(=O)NC2=C(C)C(=O)c3c(cc(C)c(O)c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O</smiles> is Chaxamycin B, rel-. It has the role of metabolite. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O</smiles> is a glycosyloxyisoflavone that is genistein substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group at position 7. It has a role as a plant metabolite. It is a disaccharide derivative, a gentiobioside, a glycosyloxyisoflavone and a hydroxyisoflavone. It derives from a genistein.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC</smiles> is a diacylglycerol 34:0 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and octadecanoyl respectively. It is a 1,2-diacyl-sn-glycerol and a DG(18:0/16:0). It derives from a hexadecanoic acid and an octadecanoic acid.
The molecule <smiles>C[C@H]1\C=C\C=C/C(=O)NC2=C(C)C(=O)c3c(C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)c(O)c(C)c(O)c3C2=O</smiles> is Chaxamycin A, rel-. It has the role of metabolite. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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=C(C=C3)OC</smiles> is 1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-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>CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of heptadecanoic acid, It has a role as a metabolite. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a heptadecanoic acid. It is a conjugate acid of a heptadecanoyl-CoA(4-).
The molecule <smiles>C[C@@H]1[C@H]2[C@@H](CC3=C1C(=O)C[C@@]4([C@H]3C[C@]5([C@H]4CC[C@@H]6C(=C5)C=CC(=O)OC6(C)C)O)C)C=C(C(=O)O2)C</smiles> is a hexacyclic triterpenoid isolated from the leaves and stems of Kadsura longipedunculata and has been found to exhibit cytotoxicity aganist human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a hexacyclic triterpenoid, a terpene lactone, a tertiary alcohol and an enone.
The molecule <smiles>[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CC[C@@H](O)[C@@]2(C)CO</smiles> is 14-Deoxy-11,12-didehydroandrographolide. It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H](C1O)NC(C)=O)O[C@H]2[C@@H]([C@H](C=C(O2)C([O-])=O)O)O)O)CO</smiles> is A monocarboxylic acid anion obtained by deprotonation of the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
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)CCCN(C)C</smiles> is N-[(3S,9S,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]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>CCCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methylpentadecanoic acid. It is a long-chain fatty acyl-CoA, a (2S)-2-methylacyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2S)-2-methylpentadecanoyl-CoA(4-).
The molecule <smiles>CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)O</smiles> is an aromatic ketone that is thiophene substituted at C-2 by a 4-(1-carboxyethyl)benzoyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antirheumatic drug, a peripheral nervous system drug and a drug allergen. It is a member of thiophenes, a monocarboxylic acid and an aromatic ketone.
The molecule <smiles>[H]C1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)\C=C\c2ccc(O)c(OC)c2)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Helioside C. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is trianion of UDP-alpha-D-galacturonate arising from deprotonation of carboxy and diphosphate groups. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C=12C(=C(N=CN1)N[C@H]3CN(CC3)CC=4C=CC=CC4)C(=C(S2)C)C</smiles> is an N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine in which the chiral centre has R configuration. Both enantiomers act as fatty acid synthase inhibitors, although the (S)-enantiomer was found to be more than 4 times as active as the (R)-enantiomer. It has the role of fatty acid synthesis inhibitor. It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor. It is also related to or classified as N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine .
The molecule <smiles>CCCCCCCCCCNCCN[C@]1(C[C@@H](O[C@H]([C@H]1O)C)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C(=C(C=C9[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)CNCP(=O)(O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)C</smiles> is a glycopeptide that is vancomycin substituted at position N-3'' by a 2-(decylamino)ethyl group and at position C-29 by a (phosphonomethyl)aminomethyl group. Used as its hydrochloride salt for treatment of adults with complicated skin and skin structure infections caused by bacteria. It has a role as an antibacterial drug and an antimicrobial agent. It derives from a vancomycin.
The molecule <smiles>N(=O)[O-]</smiles> is the nitrogen oxoanion formed by loss of a proton from nitrous acid. It has a role as a human metabolite. It is a nitrogen oxoanion, a member of reactive nitrogen species and a monovalent inorganic anion. It is a conjugate base of a nitrous acid.
The molecule <smiles>[H]C1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O[C@]1([H])O[C@H](COC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Helioside B. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a homoflavonoid glycoside that is ophioglonol attached to a 2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl and beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC</smiles> is 1-[[(3R,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@H]([C@H](C(=O)CO)O)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of CDP-D-ribulose. Major microspecies at pH 7.3. It is a conjugate base of a CDP-D-ribulose.
The molecule <smiles>C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N</smiles> is a ten-membered synthetic oligopeptide consisting of D-Arg, Arg, Pro, Hyp, Gly, Thi, Ser, D-Tic, Oic, and Arg residues joined in sequrence. A bradykinin receptor antagonist used as its acetate salt for the treatment of acute attacks of hereditary angioedema in adult patients. It has a role as a peptidomimetic, a beta-adrenergic antagonist and a bradykinin receptor antagonist.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.