mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)=CCc1cc(ccc1O)C(C)(C)C=C</smiles> is 2-(3-methylbut-2-enyl)-4-(2-methylbut-3-en-2-yl)phenol. It has the role of metabolite. It is also related to or classified as olefinic compound.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O[C@@H]2[C@@H]([C@H]([C@H](CO2)N)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a lipid A derivative in which the phospho group at the anomeric carbon is esterified with a 4-amino-4-deoxy-beta-L-arabinopyranosyl group. It is a conjugate acid of a lipid IIA(3-) and a lipid IIA(2-).
The molecule <smiles>[C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(C(=C3[O-])/C=N/N4CCN(CC4)C)=O)=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C</smiles> is major species at pH 7.3. Its functional parent is rifampicin zwitterion. It is also related to or classified as hydroxynaphthoquinone.
The molecule <smiles>CCCC</smiles> is A straight chain alkane composed of 4 carbon atoms. It has the role of food propellant. It has the role of refrigerant.  It is also related to or classified as alkane . It is also related to or classified as gas molecular entity.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A  triterpenoid saponin that is  19alpha-hydroxyasiatic acid attached to a beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. It has been isolated from the leaves of Rosa laevigata. It has the role of plant metabolite. Its functional parent is 19alpha-hydroxyasiatic acid. It is also related to or classified as beta-D-glucoside . It is also related to or classified as pentacyclic triterpenoid, tetrol, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)O</smiles> is a 1,3-diglyceride in which the 1- and 3-acyl groups are specified as palmitoyl and stearoyl respectively (the R-enantiomer). It derives from a hexadecanoic acid and an octadecanoic acid.
The molecule <smiles>[O-]C(=O)CF</smiles> is A haloacetate(1-) resulting from the deprotonation of the carboxy group of fluoroacetic acid. Its functional parent is acetate. It is also related to or classified as haloacetate(1-) .
The molecule <smiles>CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O</smiles> is A  pentacyclic triterpenoid that is lup-20(29)-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 respectively (the 2alpha,3beta-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, triol, hydroxy monocarboxylic acid.
The molecule <smiles>N1(C(C(=O)C=2C1=CC=C(I)C2)=O)CC=3OC=4C=CC=CC4C3</smiles> is 1-(1-Benzofuran-2-ylmethyl)-5-iodoindole-2,3-dione. It has the role of anticoronaviral agent. It is also related to or classified as benzofurans.
The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)C(C#N)C(=O)C2=CC=CC=C2C(F)(F)F</smiles> is a beta-ketonitrile resulting from the hydrolysis and decarboxylation of the proherbicide cyflumetofen. It has a role as an acaricide and a mitochondrial respiratory-chain inhibitor. It is a member of (trifluoromethyl)benzenes, an aromatic ketone and a beta-ketonitrile.
The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C([O-])=C4C(=O)C(O)(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(\C=N\N1CCN(C)CC1)=C([O-])C4=C3C2=O</smiles> is major species at pH 7.3. Its functional parent is rifampicin zwitterion. It is also related to or classified as phenolate anion.
The molecule <smiles>OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an anhydro sugar of D-glucitol. It has the role of human metabolite. Its functional parent is D-glucitol. It is also related to or classified as anhydro sugar.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O</smiles> is A  pentacyclic triterpenoid that is asiatic acid substituted by a hydroxy group at position 19. It has been isolated from the leaves of Rosa laevigata. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is asiatic acid. It is also related to or classified as pentacyclic triterpenoid, tetrol, hydroxy monocarboxylic acid.
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])S(=O)(=O)[O-]</smiles> is a L-alpha-amino acid anion that is the conjugate base of L-cysteic acid arising from deprotonation of the carboxy and sulfo groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate base of a L-cysteic acid.
The molecule <smiles>[C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(=CC3=O)[O-])=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C</smiles> is major species at pH 7.3. Its functional parent is rifamycin SV(1-). It is also related to or classified as hydroxynaphthoquinone.
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)CNc1ccccc1C(O)=O</smiles> is A deoxyribulose phosphate that is D-ribulose 5-phosphate in which the hydroxy group at position 1 is replaced by a 2-carboxyphenylamino group. It has the role of Escherichia coli metabolite. Its functional parent is D-ribulose. Its functional parent is anthranilic acid. It is a conjugate acid of 1-(2-carboxylatophenylamino)-1-deoxy-D-ribulose 5-phosphate(3-). It is also related to or classified as deoxyribulose phosphate.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O</smiles> is A pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 19 respectively (the 2alpha,3alpha-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, triol, hydroxy monocarboxylic acid.
The molecule <smiles>C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)OC(=O)C9=CC(=C(C(=C9)OC)OC)OC)OC(=O)C)O</smiles> is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4,5-trimethoxybenzoic acid.
The molecule <smiles>[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC</smiles> is A cationic C3 cyanine-type compound with 4-(dimethylamino)phenyl and 3-ethyl-1,3-benzothiazolium groups at either end. It has the role of fluorochrome. It is also related to or classified as tertiary amine . It is also related to or classified as benzothiazolium ion.
The molecule <smiles>[C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(C=C3[O-])=O)=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C</smiles> is major species at pH 7.3. Its functional parent is rifamycin SV(1-). It is also related to or classified as hydroxynaphthoquinone.
The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O</smiles> is A  pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 respectively (the 2alpha,3alpha-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, triol, hydroxy monocarboxylic 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=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9R,10R)-16-[[anilino(oxo)methyl]amino]-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-9-yl]methyl]-1-methyl-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>O=C1O[C@](O)(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4CCC3C2)OC)=O)C</smiles> is Hexaricin F. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)C=O</smiles> is a naphthaldehyde that is naphthalene substituted by a formyl group at position 2. It has a role as a mouse metabolite.
The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C</smiles> is A phenolate anion obtained by deprotonation of the 5-hydroxy group of rifamycin SV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(O)=O</smiles> is A  pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3, 19 and 23 respectively. It has been isolated from the leaves of Rosa laevigata. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, tetrol, hydroxy monocarboxylic acid.
The molecule <smiles>COC(C)C[197Hg]Cl</smiles> is chlormerodrin containing the radioactive isotope (197)Hg. It was formerly used as a diagnostic aid in determination of renal function. It has the role of radioactive imaging agent.  It is also related to or classified as chlormerodrin . It is also related to or classified as isotopically modified compound.
The molecule <smiles>ClC1=CC(S(=O)(=O)N(CC(=O)NC2CCCC2)C)=CC=C1</smiles> is N-Cyclopentyl-2-(N-methyl3-chlorobenzenesulfonamido)acetamide. It has the role of anticoronaviral agent. It is also related to or classified as sulfonamide .
The molecule <smiles>O=C1O[C@](OC)(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4CCC3C2)OC)=O)C</smiles> is Hexaricin G. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
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)C4C(CCCC4=O)O)O</smiles> is a 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-6-oxocyclohexane-1-carboxylic acid. It has a role as a mouse metabolite. It is a 3-oxo-fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a cyclohexane-1-carbonyl-CoA. It is a conjugate acid of a 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4-).
The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C([O-])=C4C(=O)C(O)(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C=C(O)C4=C3C2=O</smiles> is A phenolate anion resulting from the deporotonation of the phenolic hydroxy group of rifamycin SV hemiaminal. The major species at pH 7.3. Its functional parent is rifamycin SV(1-). It is also related to or classified as phenolate anion.
The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O</smiles> is A  pentacyclic triterpenoid that is olean-13(18)-en-28-oic acid substituted by hydroxy groups at positions 2 and 3 (the 2alpha,3beta-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, dihydroxy monocarboxylic acid.
The molecule <smiles>COc1ccc(cc1OC)C(O)CO</smiles> is an ethanediol that is ethane-1,2-diol in which a hydrogen attached to a carbon is replaced by a 3,4-dimethoxyphenyl group. It is also related to or classified as primary alcohol .   It is also related to or classified as secondary alcohol . It is also related to or classified as ethanediol, aromatic ether.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CS)N)O)N</smiles> is an L-cysteinyl ester obtained by formal condensation of the carboxy group of L-cysteine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-cysteinyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>[H][C@]12CS[C@@H](CCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CF)[C@@]1([H])NC(=O)N2</smiles> is A cell permeable inhibitor for caspase proteases. It has the role of protease inhibitor. It is also related to or classified as tripeptide .
The molecule <smiles>O1C(O)[C@H](O)[C@H](OC(C)=O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 3''-O-acetyl-ADP-D-ribose; major species at pH 7.3. Its functional parent is ADP-D-ribose(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3OC)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O</smiles> is A linear trisaccharide derivative consisting of a 3,6-di-O-methylglucose residue linked to a 2,3-di-O-methylrhamnosyl-(1->2)-3-O-methylrhamnose unit. It is also related to or classified as trisaccharide derivative.
The molecule <smiles>C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]22CC[C@]1(C)OC2=O</smiles> is A triterpenoid saponin based on a ursane-skeleton isolated from the leaves of Rosa laevigata. It has the role of plant metabolite. It is also related to or classified as delta-lactone .  It is also related to or classified as alpha-L-arabinopyranoside . It is also related to or classified as terpene lactone, triterpenoid saponin, monosaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\CCCCCCCC(=O)O)O</smiles> is a hydroxyoctadecatrienoic acid that consists of 9Z,11E,15Z-octadecatrienoic acid bearing an additional 13-hydroxy substituent. It is a hydroxy fatty acid and a HOTrE.
The molecule <smiles>Cc1nnc(-c2ccccc2)c(=O)n1N</smiles> is A member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, a methyl group at position 3 and a phenyl group at position 6. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as 1,2,4-triazines.
The molecule <smiles>[Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1</smiles> is A pyridinium salt that is 1-(4-amino-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium having bromide as the counterion. It is also related to or classified as pyridinium salt, organic bromide salt.
The molecule <smiles>O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O</smiles> is an idarate(2-) that is the conjugate base of L-idarate(1-). It is also related to or classified as idarate(2-).
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O</smiles> is the conjugate base of guanosine 3',5'-cyclic phosphate arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H](CC[C@@]1(CC[C@]2(C)C(C=C[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]23C)=C1)C(O)=O)C(C)=O</smiles> is A tetracyclic triterpenoid of the 8,19-seco-ursane-type skeleton isolated from the leaves of Rosa laevigata. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as tetracyclic triterpenoid, triol, oxo monocarboxylic acid, methyl ketone.
The molecule <smiles>[H][C@](O)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O</smiles> is the L-enantiomer of idaric acid. It is a conjugate acid of L-idarate(1-). It is also related to or classified as idaric acid.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C)F</smiles> is a pivalate ester, a glucocorticoid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug and an antipruritic drug. It derives from a flumethasone.
The molecule <smiles>[C@@H]12[C@H](O[C@H]([C@@H]1O)N3C=NC4=C3N=C(NC4=O)NC5O[C@H](COP(OP(OC[C@H]6O[C@@H](N7C8=C(C(=NC=N8)N)N=C7)[C@@H]([C@@H]6O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]5O)O)COP([O-])(O2)=O</smiles> is major species at pH 7.3. Its functional parent is 3',5'-cyclic GMP(1-). Its functional parent is ADP-D-ribose(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1</smiles> is 1-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide. It is also related to or classified as pyridinium salt, hydroxypyrimidine, organic bromide salt.
The molecule <smiles>C[C@@H]1CCC2=C([C@H]1C)C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2</smiles> is A  pentacyclic triterpenoid based on a ursane-type nortriterpene skeleton isolated from the leaves of found in Rosa laevigata. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, triol.
The molecule <smiles>C=1N=CNC1CC(C(=O)O)O</smiles> is A 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. It has the role of metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is 2-hydroxypropanoic acid. It is a conjugate acid of 3-(imidazol-5-yl)lactate. It is also related to or classified as imidazoles, 2-hydroxy monocarboxylic acid.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)NCCCC[C@H](C(=O)[O-])[NH3+])C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C</smiles> is trianion of N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a dicarboxylic acid anion. It is a conjugate base of a N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine.
The molecule <smiles>[C@H]1([C@H](O[C@H](C1)N2C=NC3=C2N=C(NC3=O)NC4O[C@H](COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]4O)O)COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])O</smiles> is major species at pH 7.3. Its functional parent is ADP-D-ribose(2-). Its functional parent is dGTP(4-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O</smiles> is A disaccharide derivative consisting of 2,3-di-O-methyl-alpha-L-rhamnose having a 3,6-di-O-methyl-beta-D-glucosyl residue attached at the 4-position. It is also related to or classified as disaccharide derivative.
The molecule <smiles>C=12C(=C3C=CC(=CC3=[O+]C1C=C(C=C2)N(CC)CC)N(CC)CC)C4=C(C=C(C=C4)S(=O)(=O)[O-])S([O-])(=O)=O</smiles> is an anionic fluorescent dye derived from sulforhodamine. It has the role of fluorochrome. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>C[C@H](CCC1=CC2=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)C(C)=O</smiles> is A tetracyclic triterpenoid of the 8,19-seco-ursane-type skeleton isolated from the leaves of Rosa laevigata. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as tetracyclic triterpenoid, triol, methyl ketone.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A branched amino tetrasaccharide consisting of three alpha-L-rhamnose residues linked sequentially (1->2) and (1->3) (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue linked (1->3) to the central rhamnose. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>CN1C=NC2=C1C(=O)NC(=O)N2C</smiles> is a dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator. It has a role as an adenosine receptor antagonist, a food component, a plant metabolite, a human blood serum metabolite, a mouse metabolite, a vasodilator agent and a bronchodilator agent.
The molecule <smiles>C(N[C@H](C(=O)N[C@@H](CC(C)C)C(N[C@H](/C=C/C(OCC)=O)C[C@H]1C(=O)NCC1)=O)C(C)OC(C)(C)C)(OCC2=CC=CC=C2)=O</smiles> is Ethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate. It has the role of anticoronaviral agent. It is also related to or classified as dipeptide .
The molecule <smiles>FCC=O</smiles> is an aldehyde that is acetaldehyde in which one of the hydrogens of the methyl group is replaced by fluorine. It has the role of cardiotoxic agent. Its functional parent is acetaldehyde. It is also related to or classified as aldehyde . It is also related to or classified as organofluorine compound .
The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)C(C)C)[C@@H](C)O)[C@@H](C)O</smiles> is Varv E. It has the role of metabolite. It is also related to or classified as polypeptide .
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)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10R)-12-[(2R)-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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCC(=O)N[C@@H](CCO)C(=O)O</smiles> is an N-acyl-L-amino acid that is the N-heptanoyl derivative of L-homoserine. It is a non-proteinogenic amino acid derivative and a N-acyl-L-amino acid. It derives from a L-homoserine.