mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide).
The molecule <smiles>O([C@@]1(O[C@@]([C@@](O[H])([C@@]1(O[H])[H])[H])(C(O[H])([H])[H])[H])C(O[C@@]2(O[C@@]([C@@](O[H])([C@@]2(O[H])[H])[H])(C(O[H])([H])[H])[H])C(O[C@@]3(O[C@@]([C@@](O[H])([C@@]3(O[H])[H])[H])(C(O[H])([H])[H])[H])C(O[C@@]4(O[C@@]([C@@](O[H])([C@@]4(O[H])[H])[H])(C(O[H])([H])[H])[H])C(O[C@@]5(O[C@@]([C@@](O[H])([C@@]5(O[H])[H])[H])(C(O[H])([H])[H])[H])C(O[C@@]6(O[C@@]([C@@](O[H])([C@@]6(O[H])[H])[H])(C(O[H])([H])[H])[H])C(O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])C([C@@]7(OC([C@@]8(OC([C@]9(O[C@@]([C@@](O[H])([C@@]9(O[H])[H])[H])(C(O[H])([H])[H])[H])OC([C@]%10(O[C@@]([C@@](O[H])([C@@]%10(O[H])[H])[H])(C(O[H])([H])[H])[H])OC([C@]%11(O[C@@]([C@@](O[H])([C@@]%11(O[H])[H])[H])(C(O[H])([H])[H])[H])O[C@]%12(O[C@@]([C@@](O[H])([C@](O[H])([C@]%12(O[H])[H])[H])[H])(C(O[H])([H])[H])[H])[H])([H])[H])([H])[H])([H])[H])O[C@@]([C@@](O[H])([C@@]8(O[H])[H])[H])(C(O[H])([H])[H])[H])([H])[H])O[C@@]([C@@](O[H])([C@@]7(O[H])[H])[H])(C(O[H])([H])[H])[H])([H])[H]</smiles> is carbohydrate-based polymers derived from natural sources that can be utilized by certain gastrointestinal tract bacteria but not by the host animal. It is also related to or classified as oligosaccharide .
The molecule <smiles>[K+].O[C@H]([C@@H](O)C([O-])=O)C(O)=O</smiles> is an organic potassium salt of L-tartaric acid. It is a by-product of winemaking and occurs naturally in grapes, the major fruit used to produce wine. It has the role of antimicrobial agent. It has the role of laxative. It has the role of food acidity regulator. It has the role of plant metabolite. It has the role of food anticaking agent. It has the role of food stabiliser. It has the role of food humectant. It has the role of raising agent. It is also related to or classified as organic potassium salt.
The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O)C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)(C)C)C)[H])(C1)C)C)(CC=C5[C@]2(CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C5(C)C)[H])[H])C</smiles> is Mogroside II B. It is also related to or classified as beta-D-glucoside . It is also related to or classified as 3-hydroxy steroid, steroid saponin.
The molecule <smiles>CC(=O)NN</smiles> is a carbohydrazide that is hydrazine in which one of the hydrogens is replaced by an acetyl group. It has a role as a drug metabolite. It is a tautomer of an acetohydrazonic acid.
The molecule <smiles>O=C(NC1C(O)C(O)C(OC2OC(C(O)C(C2N)O)CNC)C(C1)N)[C@@H](O)CCN</smiles> is AHB-6-Methylneamine. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>O.O.O.O.O.O.O.[Ni++].[O-]S([O-])(=O)=O</smiles> is A hydrate of nickel sulfate containing nickel (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:7. It is also related to or classified as hydrate.
The molecule <smiles>C(=O)([C@H](C)NC([C@@H](NC(C)=O)CCSC)=O)N[C@H](C(=O)[O-])CO</smiles> is A peptide anion obtained by deprotonation of the carboxy group of N-acetyl-L-methionyl-L-alanyl-L-serine; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>O([C@@H]1C(C=2[C@]([C@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)[C@@H](O)C(=O)C(O)(C)C)C)[H])(CC3)C)C)(CC2)[H])C)(CC1)[H])(C)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> is Goyaglycoside H. It is also related to or classified as 3-hydroxy steroid, steroid saponin, disaccharide derivative.
The molecule <smiles>CC1CCCCN1CCCOC(=O)C2=CC(=C(C=C2)Cl)Cl</smiles> is a member of the class of piperidines that is 2-methylpiperidine in which the hydrogen attached to the nitrogen is replaced by a 3-[(3,4-dichlorobenzoyl)oxy]propyl group. It is a member of piperidines, a tertiary amino compound, a benzoate ester and a dichlorobenzene. It derives from a 3,4-dichlorobenzoic acid.
The molecule <smiles>O1[C@H](O[C@@H]2C(=C[C@H](N[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]5C(=C[C@H](N[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6C)[C@@H]([C@H]5O)O)CO)O[C@@H]4CO)O[C@@H]3C)[C@@H]([C@H]2O)O)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]7O[C@@H]([C@@H](N[C@H]8C=C([C@@H](O)[C@@H]([C@H]8O)O)CO)[C@@H]([C@H]7O)O)C</smiles> is Acarviostatin III0(-1). It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C[C@H](CC/C=C(\\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid that is lanosta-8,24-dien-26-al substituted by a beta-hydroxy group at position 3 and an oxo group at position 7. Isolated from Ganoderma lucidum and Ganoderma pfeifferi, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an aldehyde, a cyclic terpene ketone, a tetracyclic triterpenoid and a secondary alcohol. It derives from a hydride of a lanostane.
The molecule <smiles>O[C@H]1[C@@]2(C([C@]3([C@@](C(CC3)[C@@H](CC[C@@H](O)C(O)(C)C)C)(C1)C)C)CC=C4C2CC[C@H](OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C4(C)C)C</smiles> is Mogroside II-A2. It is also related to or classified as 3-hydroxy steroid, steroid saponin, disaccharide derivative.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-threonine. It derives from a L-isoleucine and a L-threonine.
The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C([O-])=O</smiles> is the anion of cephapirin obtained by removal of a proton form the carboxylic acid group. It is also related to or classified as cephalosporin carboxylic acid anion.
The molecule <smiles>[H]OBr=O</smiles> is bromous acid. It is a conjugate acid of bromite. It is also related to or classified as bromine oxoacid.
The molecule <smiles>O([C@@H]1C(C=2[C@]([C@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC(O)C(O)C(O)(C)C)C)[H])(CC3)C)C)(CC2)[H])C)(CC1)[H])(C)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> is momordicoside C. It is also related to or classified as 3-hydroxy steroid, steroid saponin, disaccharide derivative.
The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2CC(=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@](CO5)(CO[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O)O</smiles> is a viscumneoside that is viscumneoside III in which the primary hydroxy group of the beta-D-apiofuranosyl moiety has itself been converted to the corresponding beta-D-apiofuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a flavanone glycoside and a beta-D-glucoside. It derives from a viscumneoside III, a homoeriodictyol and a beta-D-apiose.
The molecule <smiles>CCCCCCCCCCCC(O)CCCCCCCCCCC</smiles> is A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 12. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tricosanol.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is N-[[(3S,9R,10S)-16-[[anilino(oxo)methyl]amino]-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]-4-(dimethylamino)-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@@H]1C(C=2[C@]([C@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)[C@@H](O)[C@@H](O)C(O)(C)C)C)[H])(CC3)C)C)(CC2)[H])C)(CC1)[H])(C)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)[C@H]5O)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO</smiles> is momordicoside B. It is also related to or classified as 3-hydroxy steroid, steroid saponin, polysaccharide derivative.
The molecule <smiles>C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)Cl</smiles> is a member of the class of phthalimides that is 4,5,6,7-tetrahydrophthalimide in which the nitrogen has been substituted by a p-chlorophenyl group. It is used as a herbicide. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a member of maleimides, a member of phthalimides and a member of monochlorobenzenes.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is N-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)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-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(C)C</smiles> is an ether compound having methyl and isopropyl as the two alkyl groups. It has the role of anaesthetic. It is also related to or classified as ether .
The molecule <smiles>CCCCCCCCCCCCCC(O)CCCCCCCCC</smiles> is A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 10. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tricosanol.
The molecule <smiles>O([C@@H]1C(C=2[C@]([C@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)[C@@H](O)[C@@H](O)C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)(C)C)C)[H])(CC3)C)C)(CC2)[H])C)(CC1)[H])(C)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@@H]7O)[C@H]6O)CO[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO</smiles> is momordicoside T. It is also related to or classified as 3-hydroxy steroid, steroid saponin, polysaccharide derivative.
The molecule <smiles>CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C/3\\C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C/4\\C(=C(C(=O)N4)C=C)C</smiles> is a member of the class of biladienes that is an analogue of bilirubin in which the double bonds at position 4 and 15 have E-geochemistry. It is a member of biladienes and a dicarboxylic acid. It is a conjugate acid of an (E,E)-bilirubin anion.
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\\CC/C(=C\\COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol phosphate having twelve prenyl units in the chain (the 2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E-isomer). It is a conjugate acid of a ditrans,polycis-dodecaprenyl phosphate(2-).
The molecule <smiles>C(\OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCC(C)C)=C\CCCCCCCCCCC(C)C</smiles> is 1-O-(13-methyl-1Z-tetradecenyl)-2-(13-methyltetradecanoyl)-sn-glycero-3-phosphoethanolamine zwitterion. Its functional parent is isopentadecanoate. It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides.
The molecule <smiles>O=C1C=C2C=C(OC[C@@H]2[C@@H]([C@@]1(O)C)OC(=O)[C@H](C[C@H](CC)C)C)C=CC(=O)O</smiles> is Lunatoic acid E. It is also related to or classified as fatty acid ester .
The molecule <smiles>C1=CC(=CC=C1CC#N)Cl</smiles> is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a p-chlorophenyl group. It is a member of monochlorobenzenes and a nitrile. It derives from an acetonitrile.
The molecule <smiles>CC1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)C(O)C(O)C1O</smiles> is A dTDP-sugar having either D- or L-rhamnose as the sugar component. It is also related to or classified as dTDP-sugar .
The molecule <smiles>C(OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCC(C)C)CCCCCCCCCCCC(C)C</smiles> is 1-O-(13-methyltetradecyl)-2-(13-methyltetradecanoyl)-sn-glycero-3-phosphoethanolamine zwitterion. Its functional parent is isopentadecanoate. It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>C/C(=C/NC(=O)N)/C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (Z)-2-methylureidoacrylic acid. The major species at pH 7.3. It derives from an acrylate. It is a conjugate base of a (Z)-2-methylureidoacrylic acid.
The molecule <smiles>[H]C(=O)CC(C)CCCC(C)(C)O</smiles> is the tertiary alcohol arising from addition of water across the C=C double bond of citronellal. It has the role of fragrance. It has the role of allergen. Its functional parent is citronellal. It is also related to or classified as tertiary alcohol .
The molecule <smiles>C[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]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]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A branched heptasaccharide derivative consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)-Man-alpha(1->3)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->6)-linkage. It is also related to or classified as high-mannose oligosaccharide, heptasaccharide derivative.
The molecule <smiles>C12=C3C=4[C@@H](N(CCC4C=C1OCO2)C)CC=5C=CC(=CC5)OC=6C(=CC=C(C6)C[C@H]7N(CCC8=C7C=C(C(=C8)OC)O3)C)OC</smiles> is A bisbenzylisoquinoline alkaloid from tubers of Stephania; stimulates recovery of immunologic function in lymphatic system after administration of antineoplastic agents or x-irradiation. It is also related to or classified as bisbenzylisoquinoline alkaloid, isoquinolines.
The molecule <smiles>[O-]C(=O)CCC(=O)N[C@@H](CCC=O)C([O-])=O</smiles> is conjugate base of N-succinyl-L-glutamic 5-semialdehyde. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C</smiles> is the diisononyl ester of benzene-1,2-dicarboxylic acid. It has the role of plasticiser.  It is also related to or classified as diester . It is also related to or classified as phthalate ester.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is 1-O-octadecyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It is also related to or classified as 1-O-octadecyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)N4CCN(CC4)C</smiles> is a member of the class of pyrimidines that is 5-methylpyrimidine-2,4-diamine in which the amino group at position 2 is substituted by a p-(4-methylpiperazin-1-yl)phenyl group, while that at position 4 is substituted by a m-(tert-butylsulfamoyl)phenyl group. A Janus kinase 2 (JAK2) inhibitor. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a sulfonamide, a member of pyrimidines, a N-alkylpiperazine, a N-arylpiperazine and a secondary amino compound.
The molecule <smiles>C(CCC([O-])=O)CCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (11Z,14Z,17Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as icosatrienoate .
The molecule <smiles>O=C1N(C2(C(=O)OC2)C(C1C)(O)C(OC)CC(C(O)/C=C/C=C/CNC(=O)C(C(O)/C(=C/C=C/C=C/CC=3OC=NC3)/C)(C)C)C)C</smiles> is Oxalomycin B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)CCCC</smiles> is A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 5. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tricosanol.
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)CC3=CC(=C(C=C3)Cl)Cl</smiles> is (3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@@H]1C(C=2[C@]([C@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)[C@@H](O)[C@@H](O)C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)(C)C)C)[H])(CC3)C)C)(CC2)[H])C)(CC1)[H])(C)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO</smiles> is momordicoside S. It is also related to or classified as 3-hydroxy steroid, steroid saponin, disaccharide derivative.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)[NH3+])O)O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-galactosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of an UDP-alpha-D-galactosamine.
The molecule <smiles>OS(=O)(=O)c1cc(c(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is an arenesulfonic acid that is benzene with a sulfo group at position 1 and three nitro substituents in the 2-, 4- and 5-positions. It has the role of hapten. It is also related to or classified as arenesulfonic acid, C-nitro compound.
The molecule <smiles>[H][C@@]12C[C@@](C[C@H](N)C(O)=O)(O[C@]1([H])CCCO2)C(O)=O</smiles> is A furopyran that is (3aR,7aR)-hexahydro-2H-furo[3,2-b]pyran substituted by carboxy and (2S)-2-amino-2-carboxyethyl groups at position 2 (the 2R,3aR,7aR-stereoisomer). It is an antagonist of the kainate-type ionotropic receptor, GluK1. It has the role of antinociceptive agent. It has the role of excitatory amino acid antagonist. It is also related to or classified as amino dicarboxylic acid, furopyran.
The molecule <smiles>C[C@H]1CCN2C=C(COC[C@H](NC1=O)C(C)C)N=N2</smiles> is (4S,7R)-4-methyl-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@@H]1C(C=2[C@]([C@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)[C@@H](O)[C@@H](O)C(O)(C)C)C)[H])(CC3)C)C)(CC2)[H])C)(CC1)[H])(C)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO</smiles> is momordicoside A. It is also related to or classified as 3-hydroxy steroid, steroid saponin, disaccharide derivative.
The molecule <smiles>CCCCCCCCCCC(C(C(CO)N)O)O</smiles> is a tetrol that is 2-aminotetradecane with the theree hydroxy substituents located at position 1, 3, and 4. It has a role as a plant metabolite. It is an amino alcohol and a triol. It derives from a hydride of a tetradecane.
The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@@]5([C@](O)(C(C(=O)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is Terreulactone C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>S(=O)(=O)(O[C@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](COC(=O)NS(=O)(=O)O)N(C(N3C1)=N)O)O</smiles> is N-sulfocarbamoylgonyautoxin-3. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>O([C@@H]1[C@@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@@H]7O[C@H]([C@H](O)[C@@H](O)[C@H]7O)C)[C@H]6O[C@@H]8O[C@H]([C@H](O[C@@H]9OC[C@@H](O)[C@H](O[C@@H]%10OC[C@@H](O)[C@H](O)[C@H]%10O)[C@H]9O)[C@@H](O)[C@H]8O)C)C)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C=O)[C@@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@H]%11O[C@@H]%12O[C@@H]([C@H](O)[C@H](O)[C@H]%12O)CO)C(O)=O</smiles> is Goyasaponin II. It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>[CH-]1[CH-][CH-][CH-][CH-]1.[CH-]1C=CC=C1.[Zr]</smiles> is a bis(eta(5)-cyclopentadienyl)metal(II) having Zr(II) as the metal(II) species. The parent of the class of zirconocenes. It is a member of zirconocenes and a bis(eta(5)-cyclopentadienyl)metal(II).
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C</smiles> is a bile acid anion that is the conjugate base of 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of cholate. It is the major microspecies at pH 7.3. It is a conjugate base of a 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)CC</smiles> is A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 3. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tricosanol.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC(CO)C(C5=CC(=C(C=C5)O)OC)O)OC</smiles> is a guaiacyl lignin that is syringaresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a furofuran, a dimethoxybenzene, a primary alcohol, a secondary alcohol and a polyphenol. It derives from a guaiacylglycerol and a syringaresinol.
The molecule <smiles>[C@@]12([C@]3([C@](CC[C@@]1(C[C@@](CC2)(C)C=C)[H])(C(CCC3)=C)C)[H])C</smiles> is A carbotricyclic compound and diterpene that is tetradecahydrophenanthrene which is substituted by a methylene group at position 1, methyl groups at positions 4b, 7, and 10a, and a vinyl group at position 7 (the 4aS,4bR,7S,8aR,10aS stereoisomer). It has the role of plant metabolite. It is also related to or classified as diterpene . It is also related to or classified as carbotricyclic compound, olefinic compound.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC([C@@]23CCC(C)(C)C[C@]3(C4=CCC5[C@@]6(C)CC[C@@H]([C@@](C)(C=O)C6CC[C@@]5(C)[C@]4(C)CC2)O[C@H]7[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O7)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@@H](CO)O8)O)O)O)[H])=O)O[C@H]9[C@@H]([C@@H]([C@H]([C@H](C)O9)O[C@H]%10[C@@H]([C@H]([C@@H](CO%10)O)O[C@H]%11[C@@H]([C@H]([C@@H](CO%11)O)O)O)O)O)O)O)O</smiles> is Silenoside A. It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is tricosane substituted by a hydroxy group at position 4. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tricosanol.