The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[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](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide consisting of an alpha-D-Gal residue at the reducing end having an alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc moiety attached at the 3-position. It has the role of epitope . It is also related to or classified as amino pentasaccharide .


The molecule <smiles>N[C@@H](CSSC[C@H](N)C([O-])=O)C([O-])=O</smiles> <smiles>N[C@@H](CSSC[C@H](N)C([O-])=O)C([O-])=O</smiles> is the L-alpha-amino acid anion that is a conjugate base of L-cystine, formed by loss of a proton from each of the carboxy groups.  It is the major microspecies at pH > 9.4. It has the role of human metabolite . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C1=C[C@@H]([C@@H]([C@H]1NCC2=CN(C3=C2C(=O)NC(=N3)N)[C@H]4[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</smiles> is a 7-deazaguanine ribonucleoside that is queuosine having a beta-D-galactosyl residue attached at position 5''. It is a 7-deazaguanine ribonucleoside, a beta-D-galactoside and a monosaccharide derivative. It derives from a queuosine.


The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@H](C2=C(C(=CC=C2)O)OC)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C=C5)O)OC</smiles> is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a member of phenols, a primary alcohol, a dimethoxybenzene and a furofuran.


The molecule <smiles>[H][C@@]12[C@H](O)C(=O)[C@@H](C)[C@](O)(CCc3ccoc3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C</smiles> <smiles>[H][C@@]12[C@H](O)C(=O)[C@@H](C)[C@](O)(CCc3ccoc3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C</smiles> is Leosibirone A. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. 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@@H](C[C@H]([C@@H](O1)OCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#1.


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](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](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](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide consisting of N-acetyl-beta-glucosamine at the reducing end with an alpha-fucosyl-(1->2)-alpha-fucosyl group attached at the 3-position and an N-acetyl-beta-glucosaminyl residue attached at the 4-position. It has the role of epitope . It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is the N-tetracosanoyl derivative of isoglobotriaosyl ceramide. It is also related to or classified as alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OS(=O)(=O)O)O)O</smiles> is an amino tetrasaccharide that is beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 6 f the acetamidogalactopyranose group has been glycosylated by a 2-acetamido-2-deoxy-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranosyl group. It is an amino tetrasaccharide, a member of acetamides and an oligosaccharide sulfate.


The molecule <smiles>C/C(=C\\CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CC[C@@H](C2(C)C)O)C)/CC/C=C(\\C)/CC[C@H]3C(O3)(C)C</smiles> is a triterpenoid that is an intermediate in the biosynthesis of alpha-onocerin by the fern Lycopodium clavatum. It has a role as a plant metabolite. It is a triterpenoid, a carbobicyclic compound, a secondary alcohol, an olefinic compound and an epoxide.


The molecule <smiles>[H][C@@]12Cc3ccc4OCOc4c3CN1CCc1cc3OCOc3cc21</smiles> <smiles>[H][C@@]12Cc3ccc4OCOc4c3CN1CCc1cc3OCOc3cc21</smiles> is A berberine alkaloid isolated from the plants of the family papaveraceae. It has the role of plant metabolite . It is also related to or classified as an (S)-7,8,13,14-tetrahydroprotoberberine  . It is also related to or classified as organic heterohexacyclic compound , berberine alkaloid .


The molecule <smiles>[H][C@@]12C(=O)[C@H](O)[C@@H](C)[C@]3(CC[C@]4(COC=C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C</smiles> <smiles>[H][C@@]12C(=O)[C@H](O)[C@@H](C)[C@]3(CC[C@]4(COC=C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C</smiles> is Isopreleosibirone. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is the organophosphate oxoanion that is the tetraanion formed from 3-oxohexanoyl-CoA by loss of two protons from the 5'-diphospho linkage and two protons from the 3'-phospho group; major micropspecies at pH 7.3. It is a conjugate base of a 3-oxohexanoyl-CoA.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=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](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A trimeric branched amino oligosaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by (1->3)-linkages. It has the role of epitope . It is also related to or classified as amino oligosaccharide .


The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,5-dinitro-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid, a member of phenols and a C-nitro compound. It derives from a pyruvic acid and a 2,6-dinitrophenol.


The molecule <smiles>CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2</smiles> is a member of the class of barbiturates taht is barbituric acid substituted at N-1 by methyl and at C-5 by methyl and cyclohex-1-enyl groups. It derives from a barbituric acid.


The molecule <smiles>[O-]C(=O)C(=O)Cc1c[nH]c2ccccc12</smiles> <smiles>[O-]C(=O)C(=O)Cc1c[nH]c2ccccc12</smiles> is A indol-3-yl carboxylic acid anion that is the conjugate base of 3-(indol-3-yl)pyruvic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as indol-3-yl carboxylic acid anion .


The molecule <smiles>[H][C@@]12[C@H](O)C(=O)[C@@H](C)[C@]3(CC[C@@]4(COC=C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C</smiles> <smiles>[H][C@@]12[C@H](O)C(=O)[C@@H](C)[C@]3(CC[C@@]4(COC=C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C</smiles> is 13-epi-Preleosibirone. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C1=CC(=CC=C1CC(=O)C(=O)[O-])N</smiles> is a 2-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 3-(4-aminophenyl)pyruvic acid. Major species at pH 7.3. It derives from a pyruvate. It is a conjugate base of a 3-(4-aminophenyl)pyruvic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(=N1)c1ccccc1O)C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(O)C1=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(=N1)c1ccccc1O)C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(O)C1=O</smiles> is A cyclic hydroxamic acid secreted by Mycobacterium tuberculosis which is lipid-soluble and acts as a siderophore. It has the role of siderophore .  It is also related to or classified as carboxylic ester  .  It is also related to or classified as lactam  . It is also related to or classified as cyclic hydroxamic acid , 1,3-oxazoles .


The molecule <smiles>CCC(CC[C@@H](/C=C/[C@@H]1[C@H](C2CC(C2)O1)C/C=C\\CCCC(=O)[O-])O)O</smiles> is a thromboxane anion that is the conjugate base of 18-hydroxycarbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a thromboxane anion. It derives from a carbocyclic thromboxane A2(1-). It is a conjugate base of a 18-hydroxycarbocyclic thromboxane A2.


The molecule <smiles>COc1ccc2c(CC(O)=O)cc(=O)oc2c1</smiles> <smiles>COc1ccc2c(CC(O)=O)cc(=O)oc2c1</smiles> is 7-methoxycoumarin-4-acetic acid. It has the role of fluorochrome . Its functional parent is coumarin . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>[H][C@@]12[C@H](O)C(=O)[C@@H](C)[C@]3(CC[C@]4(COC=C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C</smiles> <smiles>[H][C@@]12[C@H](O)C(=O)[C@@H](C)[C@]3(CC[C@]4(COC=C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C</smiles> is Preleosibirone A, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C1(=CC=C2NC(C(C2=C1)=O)=O)OC</smiles> <smiles>C1(=CC=C2NC(C(C2=C1)=O)=O)OC</smiles> is 5-Methoxyisatin. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>CC(=O)OC1=CC=C(C=C1)C=O</smiles> is an acetate ester that is phenyl acetate substituted by a formyl group at position 4. It is a member of benzaldehydes and a member of phenyl acetates.


The molecule <smiles>CC(=O)NCCCCN</smiles> is an N-monoacetylalkane-alpha,omega-diamine that is the N-monoacetyl derivative of putrescine. It has a role as a metabolite and a mouse metabolite. It is a N-monoacetylalkane-alpha,omega-diamine and a N-substituted putrescine. It is a conjugate base of a N-acetylputrescinium.


The molecule <smiles>C[C@H]1CNCCCN1S(=O)(=O)C2=CC=CC3=C2C(=CN=C3)C</smiles> is a member of the class of isoquinolines that is the sulfonamide formed by the formal condensation of the sulfo group of 4-methylisoquinoline-5-sulfonic acid with the 1-amino group of (S)-2-methyl-1,4-diazepane. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of isoquinolines and a N-sulfonyldiazepane. It is a conjugate base of a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(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\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the trianion of ditrans,polycis-tetradecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a ditrans,polycis-tetradecaprenyl diphosphate.


The molecule <smiles>COc1ccc(c(C\C=C(/C)CCC=C(C)C)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> <smiles>COc1ccc(c(C\C=C(/C)CCC=C(C)C)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> is A  tetrahydroxyflavone that is flavonol substituted by additional hydroxy groups at positions 5, 7 and 3', a methoxy group at position 4' and a geranyl group at position 2'. It has been isolated from the twigs of Morus nigra. It has the role of plant metabolite . Its functional parent is flavonol . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as flavonols  . It is also related to or classified as tetrahydroxyflavone  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-).


The molecule <smiles>C[C@@H]([NH3+])C(=O)O[C@H](C)C([O-])=O</smiles> <smiles>C[C@@H]([NH3+])C(=O)O[C@H](C)C([O-])=O</smiles> is A zwitterion obtained by transfer of a proton from the carboxylic acid group to the amino group of D-alanyl-(R)-lactic acid. The major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N</smiles> is a kanamycin that is kanamycin B in which the 3''-amino group has been replaced by a hydroxy group. It derives from a kanamycin B. It is a conjugate base of a 3''-deamino-3''-hydroxykanamycin B(4+).


The molecule <smiles>[NH4+].S(=O)([O-])([S-])=O.[NH4+]</smiles> <smiles>[NH4+].S(=O)([O-])([S-])=O.[NH4+]</smiles> is an inorganic ammonium salt composed of ammonium and thiosulfate ions in a 2:1 ratio. It is used in the leaching of gold and silver, as a fertilizer and as a photographic fixing salt. It has the role of herbicide safener . It has the role of bleaching agent . It has the role of fertilizer . It has the role of reducing agent . It is also related to or classified as inorganic ammonium salt .


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)NCCSCC(=O)O)O</smiles> is an S-alkyl-CoA having carboxymethyl as the S-alkyl component. It has a role as a Brassica napus metabolite and an EC 2.3.3.1 [citrate (Si)-synthase] inhibitor.


The molecule <smiles>OC1=CC(=O)C=CC1=O</smiles> <smiles>OC1=CC(=O)C=CC1=O</smiles> is the simplest member of the class of 2-hydroxy-1,4-benzoquinones, that is 1,4-benzoquinone in which a single hydrogen is replaced by a hydroxy group. It has the role of mouse metabolite . It is a conjugate acid of 3,6-dioxocyclohexa-1,4-dien-1-olate . It is also related to or classified as monohydroxy-1,4-benzoquinones  .


The molecule <smiles>CC(C)=CCc1c(O)cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c1O</smiles> <smiles>CC(C)=CCc1c(O)cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c1O</smiles> is A tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7, 2' and 4' and prenyl groups at positions 3 and 6. Isolated from Morus nigra, it exhibits antibacterial and cytotoxic activities. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as tetrahydroxyflavone  .


The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO)C)CO</smiles> is a withanolide saponin that consists of 3-hydroxy-22,26-epoxyergosta-5,24-diene substituted by additonal hydroxy groups at positions 19 and 27, oxo groups at positions 1 and 26 and a beta-D-glucopyranosyl residue at position 3 via a glycodic linkage. It has been isolated from Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a withanolide saponin, a 19-hydroxy steroid, a 27-hydroxy steroid, a delta-lactone, a beta-D-glucoside, a monosaccharide derivative and an ergostanoid.


The molecule <smiles>C1=CC(=CC=C1CCNC(=O)CCCS)O[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)C(=O)O)O)OS(=O)(=O)O)O)O</smiles> is a beta-D-galactoside that is the 4-[2-(4-sulfanylbutanamido)ethyl]phenyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH(2-).


The molecule <smiles>ONc1ccccc1</smiles> <smiles>ONc1ccccc1</smiles> is an  N-substituted amine that is a derivative of aniline in which one of the amino hydrogen atoms is replaced with a hydroxy substituent. It is also related to or classified as N-substituted amine .


The molecule <smiles>CCO[C@@H]1CC(=O)[C@@]2([C@@H]1[C@@H](C[C@H]3[C@H]([C@@H]2O)C(=C)C(=O)O3)C)C</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 an ether, a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C[C@@]12Oc3cc(O)cc(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc21</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C[C@@]12Oc3cc(O)cc(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc21</smiles> is an organic heterotetracyclic compound that is 5a,10a-dihydro-11H-[1]benzofuro[3,2-b]chromen-11-one substituted by hydroxy groups at positions 1, 3, 8 and 10a and a triprenyl group at position 5a. It has been isolated from   Morus nigra. It has the role of plant metabolite . It is also related to or classified as polyphenol , organic heterotetracyclic compound , extended flavonoid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-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>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OC3=CC=C(C=C3)[N+](=O)[O-])O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate that is the mono-p-nitrophenyl ester of thymidine 5'-monophosphate. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate, a C-nitro compound and an aryl phosphate. It derives from a dTMP.


The molecule <smiles>C[C@@H](N)C(=O)O[C@H](C)C(O)=O</smiles> <smiles>C[C@@H](N)C(=O)O[C@H](C)C(O)=O</smiles> is A D-alanyl ester that results from the formal condensation of the alcoholic hydroxy group of (2R)-lactic acid with the carboxylic acid group of D-alanine. Its functional parent is (R)-lactic acid . It is also related to or classified as depsipeptide  . It is also related to or classified as D-alanyl ester  .


The molecule <smiles>C(=C\\C(=O)O)\\C(=C/C(=O)O)\\Cl</smiles> is a 3-chloromuconic acid that is cis,cis-muconic acid substituted by a chloro substituent at position 3. It derives from a cis,cis-muconic acid. It is a conjugate acid of a 3-chloro-cis,cis-muconate(2-).


The molecule <smiles>COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c2O[C@@H](Cc12)C(C)(O)CCC=C(C)C</smiles> <smiles>COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c2O[C@@H](Cc12)C(C)(O)CCC=C(C)C</smiles> is A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy group at position 3 and a 6-hydroxy-2-methylhept-2-en-6-yl substituted tetrahydrofuran ring across positions 5' and 6'. It has been isolated from Morus nigra. It has the role of plant metabolite . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as trihydroxyflavone , extended flavonoid .


The molecule <smiles>C[Si](C)(C)O[C@@H]1CSSC[C@@H]1O[Si](C)(C)C</smiles> is a member of the class of dithianes that is 1,2-dithiane substituted at positions 4 and 5 by trimethylsilyloxy groups. It is a member of dithianes, an organic disulfide and a silyl ether. It derives from a hydride of a 1,2-dithiane.


The molecule <smiles>COc1cc(oc(=O)c1)[C@@H]1O[C@H]1c1ccccc1</smiles> <smiles>COc1cc(oc(=O)c1)[C@@H]1O[C@H]1c1ccccc1</smiles> is A pyranone that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3-phenyloxiran-2-yl group at position 6 (the 2R,3S stereoisomer). Isolated from Didymocarpus aurantiacus and Piper rusbyi, it exhibits antileishmanial activity. It has the role of metabolite . It has the role of antileishmanial agent . It is also related to or classified as epoxide  .  It is also related to or classified as ether  . It is also related to or classified as 2-pyranones .


The molecule <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)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)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC(=O)[C@@H](C)CC)OC(=O)/C=C/C5=CC=CC=C5)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)OC(=O)[C@@H](C)CC)C)O[C@@H]7[C@H]([C@H]([C@H](O[C@H]7O1)C)O)O)O</smiles> is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative and a resin glycoside. It derives from a trans-cinnamic acid, a (S)-2-methylbutyric acid and a jalapinolic acid.


The molecule <smiles>[113Cd]</smiles> <smiles>[113Cd]</smiles> is the isotope of cadmium with relative atomic mass 112.904401, 12.2 atom percent natural abundance and nuclear spin 1/2. It is also related to or classified as cadmium atom  .


The molecule <smiles>NC(=O)C(=C/c1ccc(o1)[N+]([O-])=O)\c1ccco1</smiles> <smiles>NC(=O)C(=C/c1ccc(o1)[N+]([O-])=O)\c1ccco1</smiles> is A member of the class of acrylamides that is acrylamide which is substituted at positions 2 and 3 by 2-furyl and 5-nitro-2-furyl groups, respectively (the trans isomer). Formerly used as a food preservative, it was withdrawn from the market following suspicions of carcenogenicity. It is also related to or classified as primary carboxamide  . It is also related to or classified as acrylamides , nitrofuran antibiotic , C-nitro compound .


The molecule <smiles>CC(C)=CCc1c(oc2c(c(O)cc(O)c2c1=O)C(C)(C)C=C)-c1ccc(O)cc1O</smiles> <smiles>CC(C)=CCc1c(oc2c(c(O)cc(O)c2c1=O)C(C)(C)C=C)-c1ccc(O)cc1O</smiles> is A  tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7, 2' and 4', a prenyl group at position 3 and a 3-methylbut-1-en-3-yl group at position 8.  It has been isolated from the twigs of Morus nigra and has been found to promote adipogenesis. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as tetrahydroxyflavone  .


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)NC(C)C</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)NC(C)C</smiles> is N-[(3R,9R,10S)-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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is a methyl glycoside that is beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and an amino disaccharide. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.


The molecule <smiles>CC(C)=CCC\C(CO)=C\Cc1cc(O)ccc1O</smiles> <smiles>CC(C)=CCC\C(CO)=C\Cc1cc(O)ccc1O</smiles> is A polyprenylhydroquinone consisting of hydroquinone in which the hydrogen at position 2 is substituted by a (2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dien-1-yl group. Its functional parent is geranylhydroquinone .  It is also related to or classified as terpenoid  . It is also related to or classified as polyprenylhydroquinone .


The molecule <smiles>C1=CC2=C(C(=C1)O)NC=C2C[C@@H](C(=O)O)N</smiles> is an optically active form of 7-hydroxytryptophan having L-configuration. It is a 7-hydroxytryptophan, a non-proteinogenic L-alpha-amino acid and a L-tryptophan derivative.


The molecule <smiles>NC(=N)NC(=N)N(C)C.Cl</smiles> <smiles>NC(=N)NC(=N)N(C)C.Cl</smiles> is A hydrochloride resulting from the reaction of metformin with one molar equivalent of hydrogen chloride. It has the role of hypoglycemic agent . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as hydrochloride .


The molecule <smiles>Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl</smiles> <smiles>Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl</smiles> is A chlorophenylethane that is 1,1,1-trichloro-2,2-diphenylethane substituted by additional chloro substituents at positions 4 of the phenyl substituents. It is a commonly used organochlorine insecticide. It has the role of endocrine disruptor . It has the role of bridged diphenyl acaricide . It has the role of carcinogenic agent . It has the role of persistent organic pollutant . Its functional parent is 4,4'-dichlorodiphenylmethane . Its functional parent is 1,1,1-trichloro-2,2-diphenylethane . It is also related to or classified as chlorophenylethane , organochlorine insecticide , monochlorobenzenes , benzenoid aromatic compound .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA, a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA(4-).


The molecule <smiles>COC(=O)CCCCCC(=O)N(O)CCCCC(NC(=O)C1COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCN(O)C1=O</smiles> <smiles>COC(=O)CCCCCC(=O)N(O)CCCCC(NC(=O)C1COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCN(O)C1=O</smiles> is A carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is both lipid- and water-soluble and acts as a siderophore. It has the role of siderophore .  It is also related to or classified as methyl ester  .  It is also related to or classified as lactam  . It is also related to or classified as cyclic hydroxamic acid , 1,3-oxazoles .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC2=CC=C(C=C2)F)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-[3-(4-fluorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is arachidic acid acid in which the 19-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from an icosanoic acid.


The molecule <smiles>C[C@H]1Oc2cc(O)c3c(oc(-c4ccc(O)cc4O)c(CC=C(C)C)c3=O)c2C1(C)C</smiles> <smiles>C[C@H]1Oc2cc(O)c3c(oc(-c4ccc(O)cc4O)c(CC=C(C)C)c3=O)c2C1(C)C</smiles> is A  furochromene that is 8,9-dihydro-4H-furo[2,3-h]chromen-4-one substituted by a 2,4-dihydroxyphenyl group at position 2, a hydroxy group at position 5, methyl groups at positions 8, 9 and 9 and a prenyl group at position 3. It has been isolated from the twigs of Morus nigra and has been found to promote adipogenesis. It has the role of plant metabolite . It is also related to or classified as trihydroxyflavone , furochromene , extended flavonoid .


The molecule <smiles>CC[C@@H](C(/C=C/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O</smiles> is a member of the class of resolvins that is (5Z,8Z,11Z,13E,15E)-icosapentaenoic acid which is substituted at positions 17 and 18 by hydroxy groups (the 17,18S stereoisomer). It has a role as an anti-inflammatory agent. It is a resolvin, a secondary allylic alcohol, a diol and a hydroxy polyunsaturated fatty acid.


The molecule <smiles>[H]\C(C(C)C)=N\O</smiles> <smiles>[H]\C(C(C)C)=N\O</smiles> is A 2-methylpropanal oxime in which the oxime double bond has Z geometry. It is also related to or classified as 2-methylpropanal oxime  .


The molecule <smiles>CC1=CC=C(C=C1)NC(=O)C</smiles> is a member of the class of toluenes that is 4-aminotoluene in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. It is a member of toluenes and a member of acetamides. It derives from a p-toluidine.


The molecule <smiles>O=C(Nc1cccnc1)c1cc(cc(c1)C(=O)Nc1cccnc1)C(=O)Nc1cccnc1</smiles> <smiles>O=C(Nc1cccnc1)c1cc(cc(c1)C(=O)Nc1cccnc1)C(=O)Nc1cccnc1</smiles> is A tricarboxylic acid triamide resulting from the formal condensation of the each carboxy group or benzene-1,3,5-tricarboxylic acid with the primary amino group of a molecule of 3-aminopyridine. Its functional parent is benzene-1,3,5-tricarboxylic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tricarboxylic acid triamide .


The molecule <smiles>C1=COC(=C1)C(=O)OC2=CN=CC(=C2)Br</smiles> <smiles>C1=COC(=C1)C(=O)OC2=CN=CC(=C2)Br</smiles> is 5-Bromopyridin-3-yl furan-2-carboxylate. It has the role of anticoronaviral agent . Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1</smiles> <smiles>ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1</smiles> is A chlorophenylethylene that is ethylene substituted by two 4-chlorophenyl groups at position 1 and two chlorine atoms at position 2. It has the role of human xenobiotic metabolite . It has the role of persistent organic pollutant . It is also related to or classified as chlorophenylethylene , monochlorobenzenes .


The molecule <smiles>CC(=C)C(O)CC\C(C)=C\CC\C(C)=C\C[C@@]12Oc3cc(O)cc(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc21</smiles> <smiles>CC(=C)C(O)CC\C(C)=C\CC\C(C)=C\C[C@@]12Oc3cc(O)cc(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc21</smiles> is an extended flavonoid that is 5a,10a-dihydro-11H-[1]benzofuro[3,2-b]chromen-11-one substituted by hydroxy groups at positions 1, 3, 8 and 10a and a 3-hydroxy-2,6,10-trimethyldodeca-1,6,10-trien-12-yl group at position 5a. It has been isolated from the twigs of Morus nigra. It has the role of plant metabolite . It is also related to or classified as polyphenol , organic heterotetracyclic compound , extended flavonoid .


The molecule <smiles>C1=CC2=C(C=C1O)C(=CN2)CC=O</smiles> is an aldehyde that is acetaldehyde substituted by a 5-hydroxyindol-3-yl group. It has a role as a mouse metabolite and a human metabolite. It is a member of hydroxyindoles and an indoleacetaldehyde.


The molecule <smiles>[H]\C(C(C)C)=N/O</smiles> <smiles>[H]\C(C(C)C)=N/O</smiles> is A 2-methylpropanal oxime in which the oxime double bond has E geometry. It is also related to or classified as 2-methylpropanal oxime  .


The molecule <smiles>C[C@H](C[C@@H](CC(C)(C)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 12-hydroxy steroid, a 25-hydroxy steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 23-hydroxy steroid. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>CC(=C)[C@@H]1Cc2c(O1)cc(O)c1C(=O)[C@@]3(O)Oc4cc(O)ccc4[C@@]3(CC=C(C)C)Oc21</smiles> <smiles>CC(=C)[C@@H]1Cc2c(O1)cc(O)c1C(=O)[C@@]3(O)Oc4cc(O)ccc4[C@@]3(CC=C(C)C)Oc21</smiles> is an extended flavonoid that is the 2S*-diastereomer of nigrasin E. It has been isolated from the twigs of Morus nigra. It has the role of plant metabolite . It is also related to or classified as polyphenol , organic heteropentacyclic compound , extended flavonoid .


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


The molecule <smiles>C1=CC(=CC=C1CC(=O)O)Cl</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-chlorophenyl group. It has a role as a xenobiotic metabolite. It is a monocarboxylic acid and a member of monochlorobenzenes. It derives from an acetic acid. It is a conjugate acid of a 4-chlorophenylacetate.


The molecule <smiles>CC(C)[C@H](N(O)O)C([O-])=O</smiles> <smiles>CC(C)[C@H](N(O)O)C([O-])=O</smiles> is an N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-valine. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as N,N-dihydroxy-alpha-amino-acid anion .


The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)CC[C@@H]([C@@H](/C(=C1)/C)O)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)NC(=O)C)CO)O)O)O)O)O</smiles> is a branched amino octasaccharide comprising a linear pentasaccharide chain of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and D-glucose residues linked sequentially (2->6), (1->4), (1->6) and (1->4), to the galactose residue nearer to the reducing end is also linked (1->3) a linear alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl trisaccharide unit. It is an amino octasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(=C)[C@H]1Cc2c(O1)cc(O)c1C(=O)[C@@]3(O)Oc4cc(O)ccc4[C@@]3(CC=C(C)C)Oc21</smiles> <smiles>CC(=C)[C@H]1Cc2c(O1)cc(O)c1C(=O)[C@@]3(O)Oc4cc(O)ccc4[C@@]3(CC=C(C)C)Oc21</smiles> is an extended flavonoid that is 1,2,6a,11b-tetrahydro-6H-[1]benzofuro[3,2-b]furo[2,3-h]chromene substituted by hydroxy groups at positions 5, 6a and 9, a prenyl group at position 11b, a prop-1-en-2-yl group at position 2 and an oxo group at position 6. It has been isolated from the twigs of Morus nigra. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as polyphenol , organic heteropentacyclic compound , extended flavonoid .


The molecule <smiles>[H]\C(C=C)=C(/O)C([O-])=O</smiles> <smiles>[H]\C(C=C)=C(/O)C([O-])=O</smiles> is A 2-hydroxypenta-2,4-dienoate in which the double bond between positions 2 and 3 has E- (cis-) geometry. It is also related to or classified as 2-hydroxypenta-2,4-dienoate  . It is also related to or classified as 2-hydroxy fatty acid anion  .


The molecule <smiles>CSCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a thia-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 5-(methylsulfanyl)-N-(sulfooxy)pentanimidoyl group attached to the anomeric sulfur. It is a thia-alkylglucosinolic acid and an organic sulfide. It is a conjugate acid of a glucoerucin(1-).


The molecule <smiles>CC(C)[C@H](N(O)O)C(O)=O</smiles> <smiles>CC(C)[C@H](N(O)O)C(O)=O</smiles> is an N,N-dihydroxy amino acid that is derived from L-valine. It is a conjugate acid of N,N-dihydroxy-L-valinate . It is also related to or classified as N,N-dihydroxy-alpha-amino acid , L-valine derivative .


The molecule <smiles>CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC</smiles> is a phthalate ester that is the bis(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. It has a role as an apoptosis inhibitor, an androstane receptor agonist and a plasticiser. It is a phthalate ester and a diester.


The molecule <smiles>C=1(C=C(C=NC1)Cl)OC(C2=CSC=N2)=O</smiles> <smiles>C=1(C=C(C=NC1)Cl)OC(C2=CSC=N2)=O</smiles> is 5-Chloropyridin-3-yl thiazole-4-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> <smiles>COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> is 2-hexaprenyl-6-methoxy-1,4-benzoquinone. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 2-methoxy-6-all-trans-polyprenyl-1,4-benzoquinone .


The molecule <smiles>CC(C)=CC[C@]12Oc3cc4O[C@H](Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21)C(C)(C)O</smiles> <smiles>CC(C)=CC[C@]12Oc3cc4O[C@H](Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21)C(C)(C)O</smiles> is an extended flavonoid  that is the 2R*-diastereomer of nigrasin C. It has been isolated from the twigs of Morus nigra. It has the role of plant metabolite . It is also related to or classified as polyphenol , organic heteropentacyclic compound , extended flavonoid .


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)CCCCCCCCCCCCCCO)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-hydroxypentadecanoic acid. It is a long-chain fatty acyl-CoA, an omega-hydroxy fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 15-hydroxypentadecanoic acid. It is a conjugate acid of a 15-hydroxypentadecanoyl-CoA(4-).


The molecule <smiles>COc1cc(OC)c2c(O)c3[C@@H](C)O[C@@H](C)Cc3cc2c1</smiles> <smiles>COc1cc(OC)c2c(O)c3[C@@H](C)O[C@@H](C)Cc3cc2c1</smiles> is Karwinaphthol B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)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)NC(=O)C</smiles> is the organophosphate oxoanion that at pH 7.3 is the major microspecies present of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine.


The molecule <smiles>C1C(NC(=O)NC1=O)C(=O)O</smiles> is a pyrimidinemonocarboxylic acid that results from the base-catalysed cyclisation of N(alpha)-carbethoxyasparagine. It is a secondary amide, a monocarboxylic acid, a pyrimidinemonocarboxylic acid and a N-acylurea. It derives from an orotic acid. It is a conjugate acid of a dihydroorotate.


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-N-acetyl-D-mannosamine; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C12=C(C(C(C3=CC=C(O)C=C3)=CO1)=O)C(=CC(=C2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C([O-])=O)O)O)O)OC)[O-]</smiles> <smiles>C12=C(C(C(C3=CC=C(O)C=C3)=CO1)=O)C(=CC(=C2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C([O-])=O)O)O)O)OC)[O-]</smiles> is prunetin-C(8)-beta-D-glucuronide(2-). It is also related to or classified as beta-D-glucuronoside(1-)  . It is also related to or classified as phenolate  .


The molecule <smiles>CC(C)=CC[C@]12Oc3cc4O[C@@H](Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21)C(C)(C)O</smiles> <smiles>CC(C)=CC[C@]12Oc3cc4O[C@@H](Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21)C(C)(C)O</smiles> is an extended flavonoid that is 2,3,5a,10b-tetrahydro-5H-[1]benzofuro[3,2-b]furo[3,2-g]chromene substituted by hydroxy groups at positions 4, 5a and 8, a 2-hydroxypropan-2-yl group at position 2, a prenyl group at position 10b and an oxo group at position 5. It has been isolated from the twigs of Morus nigra. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as polyphenol , organic heteropentacyclic compound , extended flavonoid .


The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydroxanthen-9-yl)benzoic acid. It has a role as a fluorescent dye. It contains an erythrosin(2-).


The molecule <smiles>CC(C)[C@H](NO)C([O-])=O</smiles> <smiles>CC(C)[C@H](NO)C([O-])=O</smiles> is A monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-valine.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as hydroxylamines , N-hydroxy-alpha-amino-acid anion .


The molecule <smiles>C[C@H](CCCC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](CCC4=C)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of calcidiol 25-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a calcidiol. It is a conjugate base of a calcidiol 25-O-(beta-D-glucuronide).


The molecule <smiles>Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1</smiles> <smiles>Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1</smiles> is A galloyl-beta-D-glucose compound having five galloyl groups in the 1-, 2-, 3-, 4- and 6-positions. It has the role of geroprotector . It has the role of antineoplastic agent . It has the role of radical scavenger . It has the role of hepatoprotective agent . It has the role of radiation protective agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is a conjugate acid of 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose(1-) . It is also related to or classified as galloyl beta-D-glucose , gallate ester .


The molecule <smiles>CC(C)=CC[C@]12Oc3cc4OC(C)(C)[C@@H](O)Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21</smiles> <smiles>CC(C)=CC[C@]12Oc3cc4OC(C)(C)[C@@H](O)Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21</smiles> is an extended flavonoid that is the 3S*-diastereomer of nigrasin A. It has been isolated from the twigs of Morus nigra. It has the role of plant metabolite . It is also related to or classified as polyphenol , organic heteropentacyclic compound , extended flavonoid .


The molecule <smiles>C1=CC=C(C=C1)C2=NNN=C2C3=CC=CC=C3</smiles> is a member of the class of triazoles that is 2H-1,2,3-triazole carrying two phenyl substituents at positions 4 and 5. It is a triazole and a ring assembly. It derives from a 2H-1,2,3-triazole.


The molecule <smiles>CC(C)[C@H](NO)C(O)=O</smiles> <smiles>CC(C)[C@H](NO)C(O)=O</smiles> is an N-hydroxyamino acid that is derived from L-valine. It is a conjugate acid of N-hydroxy-L-valinate . It is also related to or classified as N-hydroxy-alpha-amino-acid  . It is also related to or classified as hydroxy-L-valine , hydroxylamines .


The molecule <smiles>CN1C=NC(=C1C[C@@H](C(=O)O)N(C)C)S</smiles> is a L-histidine derivative that is N,N-dimethyl-L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. It has a role as a marine metabolite, an antioxidant and a radical scavenger. It is an aryl thiol and a L-histidine derivative. It is a tautomer of an ovothiol C zwitterion.


The molecule <smiles>S1[C@]2(NC(=O)[C@](SC)(CO)NC2=O)CC=3[C@H]1[C@@H](O)C=CC3</smiles> <smiles>S1[C@]2(NC(=O)[C@](SC)(CO)NC2=O)CC=3[C@H]1[C@@H](O)C=CC3</smiles> is Spirogliotoxin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCC[N+](C)(C)C.[Br-]</smiles> is a quarternary ammonium cation having one dodecyl and three methyl substituents around the central nitrogen. It has a role as a surfactant. It is a quaternary ammonium salt and a bromide salt. It contains a dodecyltrimethylammonium ion.


The molecule <smiles>CC(C)=CC[C@]12Oc3cc4OC(C)(C)[C@H](O)Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21</smiles> <smiles>CC(C)=CC[C@]12Oc3cc4OC(C)(C)[C@H](O)Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21</smiles> is an extended flavonoid that is 3,4,6a,11b-tetrahydro-2H,6H-[1]benzofuro[3,2-b]pyrano[3,2-g]chromene substituted by hydroxy groups at positions 3, 5, 6a and 9, geminal methyl groups at positions 2, an oxo group at position 6 and a prenyl group at position 11b. It has been isolated from the twigs of Morus nigra. It has the role of plant metabolite . It is also related to or classified as polyphenol , organic heteropentacyclic compound , extended flavonoid .


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


The molecule <smiles>C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1</smiles> is a phenanthroline. It has a role as an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor and an EC 2.7.1.1 (hexokinase) inhibitor.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]1CO)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]1CO)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> is A carbohydrate acid derivative anion obtained by deprotonation of the carboxy group of GM1 ganglioside. It is also related to or classified as alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-)  . It is also related to or classified as ganglioside GM1/1b(1-) .


The molecule <smiles>COS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of methyl sulfate; major species at pH 7.3. It is a conjugate base of a methyl sulfate.


The molecule <smiles>CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)O)C</smiles> is a monocarboxylic acid amide formed between benzylpenicillin and benzylamine. It has a role as an allergen. It is a thiazolidinemonocarboxylic acid and a monocarboxylic acid amide. It contains a benzylpenicilloyl group. It derives from a benzylamine and a benzylpenicillin.


The molecule <smiles>C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C</smiles> is a 17beta-hydroxyandrostan-3-one that has beta- configuration at position 5. It is a metabolite of testosterone. It has a role as an androgen, a mouse metabolite, a vasodilator agent and a human metabolite. It is a 17beta-hydroxyandrostan-3-one and a 3-oxo-5beta-steroid.


The molecule <smiles>CC(C)(Cl)[C@H](Br)CC[C@@](Cl)(CBr)C(Cl)=C</smiles> <smiles>CC(C)(Cl)[C@H](Br)CC[C@@](Cl)(CBr)C(Cl)=C</smiles> is halomon is a polyhalogenated monoterpene first isolated from the marine red algae Portieria hornemannii. It has the role of antineoplastic agent . It has the role of marine metabolite . It has the role of algal metabolite .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organobromine compound  . It is also related to or classified as monoterpenoid .


The molecule <smiles>COc1c(C)c(CCCCCCCCCCSSCCCCCCCCCCc2oc(=O)c(OC)c(OC)c2C)oc(=O)c1OC</smiles> <smiles>COc1c(C)c(CCCCCCCCCCSSCCCCCCCCCCc2oc(=O)c(OC)c(OC)c2C)oc(=O)c1OC</smiles> is an organic disulfide that is didecyl disulfide in which the hydrogens of the terminal methyl groups are replaced by 3,4-dimethoxy-5-methyl-2H-pyran-2-ones groups respectively. It has been isolated from the marine sponge of the genus Plakortis. It has the role of animal metabolite . It is also related to or classified as ether  . It is also related to or classified as polyketide  . It is also related to or classified as organic disulfide  . It is also related to or classified as 2-pyranones .


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1</smiles> is A galloyl-beta-D-glucose compound having four galloyl groups in the 1-, 2-, 3- and 6-positions. It is also related to or classified as galloyl beta-D-glucose , gallate ester .


The molecule <smiles>C1C=COC2=CC=CC=C21</smiles> is a simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 2 and 3. It is a chromene and an organic heterobicyclic compound. It is a tautomer of a 2H-chromene.


The molecule <smiles>OC(=O)CCCCCCCC=O</smiles> <smiles>OC(=O)CCCCCCCC=O</smiles> is A medium-chain oxo-fatty acid that is the 9-oxo derivative of nonanoic acid. It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor . Its functional parent is nonanoic acid . It is a conjugate acid of 9-oxononanoate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as aldehydic acid , omega-oxo fatty acid .


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)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OCC(CO)O)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 6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl comprises the oligosaccharide component and the polyprenyl chain consists of eleven prenyl units. It is a conjugate acid of a 6-O-(1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl undecaprenyl diphosphate(3-).


The molecule <smiles>C1=CNC=C1C(=O)O</smiles> is a pyrrolecarboxylic acid that is 1H-pyrrole substituted by a carboxy group at position 3. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite.


The molecule <smiles>C[C@@]1(CCCC2=C1C=CC=3C4=C(C(C(C23)=O)=O)C(=CO4)C)C(OC)=O</smiles> <smiles>C[C@@]1(CCCC2=C1C=CC=3C4=C(C(C(C23)=O)=O)C(=CO4)C)C(OC)=O</smiles> is Methyl tanshinonate. It has the role of anticoronaviral agent . It is also related to or classified as abietane diterpenoid .


The molecule <smiles>COc1c(C)c(CCCCCCCCCCS(C)=O)oc(=O)c1OC</smiles> <smiles>COc1c(C)c(CCCCCCCCCCS(C)=O)oc(=O)c1OC</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(methylsulfinyl)decyl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has the role of animal metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as ether  . It is also related to or classified as polyketide  . It is also related to or classified as 2-pyranones .


The molecule <smiles>CC[NH3+]</smiles> is an ammonium ion resulting from the protonation of the nitrogen of ethylamine. The conjugate acid of ethylamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ethylamine.


The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A kanamycin that is kanamycin A in which the 3''-amino group is replaced by a hydroxy group. Its functional parent is kanamycin A . It is also related to or classified as kanamycins .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)[O-])O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)O</smiles> is a carbohydrate acid derivative anion obtained via global deprotonation of the carboxy and sulfo groups of heparosan-N-sulfate D-glucuronic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion, an organic sulfamate oxoanion, a carboxylic acid anion and a heparosan D-glucuronic acid zwitterion. It is a conjugate base of a heparosan-N-sulfate D-glucuronic acid.


The molecule <smiles>[C@H]1(O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]1O)O)N2C(NC(C=N2)=O)=O</smiles> <smiles>[C@H]1(O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]1O)O)N2C(NC(C=N2)=O)=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 6-azauridine 5'-monophosphate. Major species at pH 7.3. It has the role of antineoplastic agent . It has the role of EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CN(C)C(=N)NC(N)=N</smiles> <smiles>CN(C)C(=N)NC(N)=N</smiles> is A member of the class of guanidines that is biguanide the carrying two methyl substituents at position 1. It has the role of geroprotector . It has the role of hypoglycemic agent . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is biguanide . It is also related to or classified as guanidines .


The molecule <smiles>Oc1ccc(O)c(O)c1</smiles> <smiles>Oc1ccc(O)c(O)c1</smiles> is A benzenetriol carrying hydroxy groups at positions 1, 2 and 4. It has the role of mouse metabolite . It is also related to or classified as benzenetriol .


The molecule <smiles>C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)Cl)Cl</smiles> is a phenylurea that is urea in which one of the hydrogens of each amino group is replaced by a 4-chlorophenyl group. It is a member of phenylureas and a member of monochlorobenzenes.


The molecule <smiles>N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O</smiles> <smiles>N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O</smiles> is A kanamycin that is kanamycin A in which the 6'-amino group is replaced by a hydroxy group. Its functional parent is kanamycin A . It is also related to or classified as kanamycins .


The molecule <smiles>C(CCCCCCC/C=C\C/C=C\CCCCC)(=O)O[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O</smiles> <smiles>C(CCCCCCC/C=C\C/C=C\CCCCC)(=O)O[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O</smiles> is A triacylglycerol 52:3 in which the acyl groups at positions 1, 2 and 3 are specified as palmitoyl, linoleoyl and oleoyl respectively. It has the role of mouse metabolite . It has the role of Caenorhabditis elegans metabolite . It is also related to or classified as 1,3-diacyl-2-linoleoylglycerol  . It is also related to or classified as triacyl-sn-glycerol  . It is also related to or classified as triacylglycerol 52:3  . It is also related to or classified as linoleoyl containing 1,2,3-triacyl-sn-glycerol  .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C</smiles> is a 3-oxo Delta(4)-steroid that is 3-oxochol-4-en-24-oic acid carrying an additional 7alpha-hydroxy substituent. It has a role as a human urinary metabolite. It is a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid, a cholenoic acid and a bile acid. It derives from a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. It is a conjugate acid of a 7alpha-hydroxy-3-oxochol-4-en-24-oate.


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]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid anion that is the conjugate base of allodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an allodeoxycholic acid.


The molecule <smiles>C=1N(C(C(=CC1)NC(=O)OC(C)(C)C)=O)[C@@H](CC2CC2)C(N[C@@H](C[C@H]3C(NCC3)=O)[C@H](C(NCC=4C=CC=CC4)=O)O)=O</smiles> <smiles>C=1N(C(C(=CC1)NC(=O)OC(C)(C)C)=O)[C@@H](CC2CC2)C(N[C@@H](C[C@H]3C(NCC3)=O)[C@H](C(NCC=4C=CC=CC4)=O)O)=O</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of (2S)-2-{3-[(tert-butoxycarbonyl)amino]-2-oxopyridin-1(2H)-yl}-3-cyclopropylpropanoic acid with the primary amino group of (2R,3S)-3-amino-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide. It is an inhibitor of SARS-CoV-2 main protease. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It has the role of antiviral agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tert-butyl ester  .   It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as pyridone , cyclopropanes .


The molecule <smiles>COc1c(C)c(CCCCCCCCCCSC)oc(=O)c1OC</smiles> <smiles>COc1c(C)c(CCCCCCCCCCSC)oc(=O)c1OC</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(methylsulfanyl)decyl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has the role of antineoplastic agent . It has the role of animal 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 polyketide  . It is also related to or classified as 2-pyranones .


The molecule <smiles>Oc1cccc(O)c1O</smiles> <smiles>Oc1cccc(O)c1O</smiles> is A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3. It has the role of plant metabolite . It is also related to or classified as phenolic donor  . It is also related to or classified as benzenetriol .


The molecule <smiles>CC(C)(C)C(/C(=C\\C1=C(C=C(C=C1)Cl)Cl)/N2C=NC=N2)O</smiles> is a member of the class of triazoles that is 4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol substituted at position 1 by a 2,4-dichlorophenyl group. It is a dichlorobenzene, an olefinic compound, a secondary alcohol and a member of triazoles.


The molecule <smiles>[O-]C(=O)c1ccccc1C1=C2C=C(I)C(=O)C(I)=C2OC2C1C=C(I)C([O-])=C2I</smiles> <smiles>[O-]C(=O)c1ccccc1C1=C2C=C(I)C(=O)C(I)=C2OC2C1C=C(I)C([O-])=C2I</smiles> is A benzoate obtained by deprotonation of the carboxy and phenol groups of erythrosin. It is also related to or classified as benzoates , phenolate 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/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)C</smiles> is trianion of all-trans-octaprenyl diphosphate arising from deprotonation of all three diphosphate OH groups; major species at pH 7.3 It is a conjugate base of an all-trans-octaprenyl diphosphate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is the pentaanion of 2-carboxytetracosanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 2-carboxytetracosanoyl-CoA.


The molecule <smiles>NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an anionic fluorescent dye derived from 4-amino-1,8-naphthalimide. It has the role of fluorochrome . Its functional parent is 4-amino-1,8-naphthalimide . It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>COc1c(C)c(CCCCCCCCCCSC(C)=O)oc(=O)c1OC</smiles> <smiles>COc1c(C)c(CCCCCCCCCCSC(C)=O)oc(=O)c1OC</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(acetylsulfanyl)decyl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has the role of antineoplastic agent . It has the role of animal metabolite . It is also related to or classified as ether  . It is also related to or classified as polyketide  . It is also related to or classified as thioester  . It is also related to or classified as 2-pyranones .


The molecule <smiles>C1=CSC(=C1)C(=O)OC2=CC=CN=C2</smiles> <smiles>C1=CSC(=C1)C(=O)OC2=CC=CN=C2</smiles> is Pyridin-3-yl thiophene-2-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as thiophenecarboxylic acid .


The molecule <smiles>C1=C(C=C(OC1=O)CCCCCCCCCCCCCCO)O</smiles> is a 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 14-hydroxytetradecyl group. It is a 6-alkyl-4-hydroxy-2H-pyran-2-one and a primary alcohol.


The molecule <smiles>OCC(O)CS(O)(=O)=O</smiles> <smiles>OCC(O)CS(O)(=O)=O</smiles> is an alkanesulfonic acid obtained by the formal substitution of one of the methyl hydrogens of propane-1,2-diol by a sulfonic acid group. It has the role of metabolite . It is a conjugate acid of 3-sulfopropanediol(1-) . It is also related to or classified as propane-1,2-diols , alkanesulfonic acid .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O)O)O</smiles> is a trisaccharide that is beta-D-galactopyranosyl-(1->2)-alpha-D-glucopyranoside in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative.


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@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O</smiles> is a kaempferol O-glucoside that is kaempferol attached to a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue at position 3 via a glycosidic linkage. It has been isolated from the leaves of Solanum campaniforme. It has a role as a metabolite, a radical scavenger and a plant metabolite. It is a rutinoside, a trihydroxyflavone, a disaccharide derivative and a kaempferol O-glucoside.


The molecule <smiles>O=C1C=CC=CC1=O</smiles> <smiles>O=C1C=CC=CC1=O</smiles> is A benzoquinone resulting from the formal oxidation of catechol. It is also related to or classified as 1,2-benzoquinones  . It is also related to or classified as benzoquinone  .


The molecule <smiles>[H]C(=C([H])c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1</smiles> <smiles>[H]C(=C([H])c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1</smiles> is 3,3'-dimethoxystilbene-4,4'-diol. Its functional parent is stilbene-4,4'-diol . It is also related to or classified as stilbenol  .


The molecule <smiles>COc1c(O)c(C)c(C\C=C(/C)CCCCCCCCc2ccccc2)oc1=O</smiles> <smiles>COc1c(O)c(C)c(C\C=C(/C)CCCCCCCCc2ccccc2)oc1=O</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 3, a hydroxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-11-phenylundec-2-en-1-yl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has the role of antineoplastic agent . It has the role of animal metabolite . It is also related to or classified as ether  . It is also related to or classified as polyketide  . It is also related to or classified as 2-pyranones .


The molecule <smiles>C[NH+]1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)O)OC</smiles> is an ammonium ion derivative resulting from the protonation of the amino group of (S)-codamine. The major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-codamine.


The molecule <smiles>CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO</smiles> <smiles>CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO</smiles> is A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate that has R configuration at the chiral centre. It is also related to or classified as (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate  .


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


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O</smiles> is a 17beta-hydroxy steroid, being 17beta-estradiol methoxylated at C-2. It has a role as an antineoplastic agent, an antimitotic, a metabolite, a human metabolite, a mouse metabolite and an angiogenesis modulating agent. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from a 17beta-estradiol.


The molecule <smiles>O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O</smiles> <smiles>O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O</smiles> is 2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid. Its functional parent is D-glucuronic acid . It is a conjugate acid of 2-(beta-D-glucopyranosyluronate)-D-glucuronate(2-) . It is also related to or classified as glycosylglucose , glucuronic acids .


The molecule <smiles>COc1c(O)c(C)c(C\C=C(/C)CCCCCCc2ccccc2)oc1=O</smiles> <smiles>COc1c(O)c(C)c(C\C=C(/C)CCCCCCc2ccccc2)oc1=O</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 3, a hydroxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as ether  . It is also related to or classified as polyketide  . It is also related to or classified as 2-pyranones .


The molecule <smiles>CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)OC)OC</smiles> is a phenyl acetate obtained by the formal condensation of the carboxy group of acetic acid with the hydroxy group of methyl ferulate. It is a cinnamate ester, a monomethoxybenzene and a member of phenyl acetates. It derives from a ferulic acid.


The molecule <smiles>CC\C=C/C\C=C/C=C/C(CCCCCCCC([O-])=O)OO</smiles> <smiles>CC\C=C/C\C=C/C=C/C(CCCCCCCC([O-])=O)OO</smiles> is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is also related to or classified as hydroperoxyoctadecatrienoate .


The molecule <smiles>CC(=O)O[C@@H]1C[C@@]2([C@H](C(=O)C[C@](O2)(C)C=C)[C@@]3([C@@H]1C(CC[C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)(C)C)C)C</smiles> is a diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy group at position 6, an epoxy group between positions 8 and 13 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. It has a role as a metabolite and a muscle relaxant. It is a beta-D-glucoside, an acetate ester, a cyclic ether, a cyclic ketone, a diterpene glycoside and a labdane diterpenoid.


The molecule <smiles>COc1c(C)c(C\C=C(/C)CCCCCCc2ccccc2)oc(=O)c1OC</smiles> <smiles>COc1c(C)c(C\C=C(/C)CCCCCCc2ccccc2)oc(=O)c1OC</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has the role of animal metabolite . It is also related to or classified as ether  . It is also related to or classified as polyketide  . It is also related to or classified as 2-pyranones .


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> <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,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]-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>C([C@@H](C(=O)[O-])[NH3+])S</smiles> is a cysteine zwitterion. It is a conjugate base of a L-cysteinium. It is a conjugate acid of a L-cysteinate(1-). It is an enantiomer of a D-cysteine zwitterion. It is a tautomer of a L-cysteine.


The molecule <smiles>CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC(O)=O)OO</smiles> <smiles>CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC(O)=O)OO</smiles> is A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid which has R-configuration at the chiral centre. It is a conjugate acid of (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate . It is also related to or classified as (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid  .


The molecule <smiles>[B-](F)(F)(F)F</smiles> is a boron fluoride. It is a conjugate base of a tetrafluoroboric acid. It derives from a hydride of a borohydride.


The molecule <smiles>[H]C(C=C)=C(O)C(O)=O</smiles> <smiles>[H]C(C=C)=C(O)C(O)=O</smiles> is A 5-carbon, bis-unsaturated, alpha-hydroxy fatty acid metabolite of the proteobacterium substrate 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (HOPDA). Its functional parent is penta-2,4-dienoic acid . It is a conjugate acid of 2-hydroxypenta-2,4-dienoate . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H](C2=O)O)C)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O</smiles> is a flavone C-glycoside that is luteolin substituted by a 6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-L-ribo-hexopyranos-3-ulosyll residue at position 6. It has been found in Petrorhagia velutina and Cassia occidentalis. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone, a disaccharide derivative and a secondary alpha-hydroxy ketone. It derives from a luteolin.


The molecule <smiles>C[C@@H]1CCC[C@H](CC(C)=O)N1</smiles> <smiles>C[C@@H]1CCC[C@H](CC(C)=O)N1</smiles> is (-)-pinidinone. It has the role of metabolite . It is also related to or classified as citraconoyl group  .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is octadecanoic acid (stearic acid) in which the 17-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a hydroxyoctadecanoic acid.


The molecule <smiles>CC\C=C/C\C=C/C=C/C(CCCCCCCC(O)=O)OO</smiles> <smiles>CC\C=C/C\C=C/C=C/C(CCCCCCCC(O)=O)OO</smiles> is A lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 9 of (10E,12Z,15Z)-octadeca-10,12,15-trienoic acid by a hydroperoxy group. It is a conjugate acid of (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate . It is also related to or classified as hydroperoxyoctadecatrienoic acid .


The molecule <smiles>C1=CC2=C(C(=O)C=CC2=O)C(=C1)O</smiles> is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogen at position 5 has been replaced by a hydroxy group. A plant-derived 1,4-naphthoquinone with confirmed antibacterial and antitumor activities. It has a role as a herbicide.


The molecule <smiles>C=1C(OC2=C(C1)C=C([C@@H](OCC)[C@@H](O)C(O)(C)C)C(=C2)OC)=O</smiles> <smiles>C=1C(OC2=C(C1)C=C([C@@H](OCC)[C@@H](O)C(O)(C)C)C(=C2)OC)=O</smiles> is A member of the class of coumarins that is 7-methoxycoumarin in which the hydrogen at position 6 has been replaced by a 1-ethoxy-2,3-dihydroxy-3-methylbutyl group (the R,R stereoisomer). Originally isolated from the roots of Angelica pubescens, angelol J shows strong inhibitory effects on human platelet aggregation. It has the role of platelet aggregation inhibitor . It has the role of plant metabolite .  It is also related to or classified as diol  . It is also related to or classified as coumarins , aromatic ether .


The molecule <smiles>[H][C@@]12Cc3ccc(OC)c(O)c3CN1CCc1cc(OC)c(O)cc21</smiles> <smiles>[H][C@@]12Cc3ccc(OC)c(O)c3CN1CCc1cc(OC)c(O)cc21</smiles> is A berberine alkaloid isolated from  Corydalis saxicola. 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 berberine alkaloid , organic heterotetracyclic compound .


The molecule <smiles>CCC[C@H]1CCC[C@H](C)N1</smiles> <smiles>CCC[C@H]1CCC[C@H](C)N1</smiles> is (-)-epidihydropinidine. It has the role of metabolite . It is also related to or classified as citraconoyl group  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O</smiles> is a D-mannopyranose in which the anomeric centre has beta-configuration. It has a role as an epitope. It is an enantiomer of a beta-L-mannose.


The molecule <smiles>CCCCC\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO</smiles> <smiles>CCCCC\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO</smiles> is A monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 9(R)-HPODE. It is also related to or classified as 9-HPODE(1-)  .  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as HPODE(1-) .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is beta-amyrin in which one of the hydrogens of the methyl group at position 28 has been replaced by a hydroxy group. It is a plant metabolite found in olive oil as well as in Rhododendron ferrugineum and other Rhododendron species. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a primary alcohol, a secondary alcohol and a diol. It derives from a beta-amyrin.


The molecule <smiles>C(CC[NH2+]CC(=O)[C@@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino-acid cation comprising psicosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3. It is a conjugate acid of a psicosyllysine.


The molecule <smiles>C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H]</smiles> <smiles>C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H]</smiles> is (Z)-24-ethylidenelophenol. It is also related to or classified as Delta(7)-sterol  . It is also related to or classified as 3beta-hydroxy steroid  .


The molecule <smiles>CCC[C@H]1CCC[C@@H](C)N1</smiles> <smiles>CCC[C@H]1CCC[C@@H](C)N1</smiles> is (+)-dihydropinidine. It has the role of metabolite . It is also related to or classified as citraconoyl group  .


The molecule <smiles>OC(=O)c1cc(C(O)=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C(O)=O</smiles> <smiles>OC(=O)c1cc(C(O)=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C(O)=O</smiles> is A pyrroloquinoline having oxo groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions. It has the role of antioxidant . It has the role of cofactor . It has the role of water-soluble vitamin (role) . It has the role of anti-inflammatory agent . It is a conjugate acid of pyrroloquinoline quinone(3-) . It is also related to or classified as orthoquinones , pyrroloquinoline cofactor , tricarboxylic acid .


The molecule <smiles>CC1=CC(=C(C=C1)C(C)C)OS(=O)(=O)O</smiles> is an organic sulfate of thymol. It has a role as a human xenobiotic metabolite. It is a monoterpenoid and an aryl sulfate. It derives from a thymol. It is a conjugate acid of a thymol sulfate(1-).


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O</smiles> is an unsaturated fatty acid anion that is the conjugate base of 5-hydroxy-6E,8Z,11Z,14Z-icosatetraenoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as HETE anion .


The molecule <smiles>CCCCC[C@@H](/C=C/C1=C(C(N(C1=O)CCCC[C@@H](C(=O)O)N)C)C/C=C\\CCCC(=O)O)O</smiles> is an L-lysine derivative that is a gamma-lactam adduct formed between L-lysine and levuloglandin E2 (LGE2). It contains a gamma-lactam ring. It derives from a levuglandin E2.


The molecule <smiles>[H][C@@]12[C@@H](O)[C@@H](CC[C@@]1(C)[C@H](O)CCC2=C)C(C)C</smiles> <smiles>[H][C@@]12[C@@H](O)[C@@H](CC[C@@]1(C)[C@H](O)CCC2=C)C(C)C</smiles> is 1beta,6alpha-dihydroxy-4(14)-eudesmene. It has the role of metabolite . It is also related to or classified as eudesmane sesquiterpenoid .


The molecule <smiles>C1=CC(=O)OC1CC(=O)O</smiles> is a 5-oxo-2-furylacetic acid having the C=C double bond at the 3,4-position. It is a conjugate acid of a 5-oxo-2,5-dihydro-2-furylacetate.


The molecule <smiles>O(C[C@@H]([C@H](O)/C=C/CCCCCCCCCCCCC)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]1O[C@@H]([C@@H](O[C@H]2[C@@H]([C@@H](O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(=O)C)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)CO)O)[H])C([O-])=O)[C@H]([C@H](O2)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@H]6O[C@@H]([C@@H]([C@@H]([C@H]6O)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)NC(C)=O)O)[C@@H]([C@H]1O)O)CO</smiles> <smiles>O(C[C@@H]([C@H](O)/C=C/CCCCCCCCCCCCC)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]1O[C@@H]([C@@H](O[C@H]2[C@@H]([C@@H](O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(=O)C)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)CO)O)[H])C([O-])=O)[C@H]([C@H](O2)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@H]6O[C@@H]([C@@H]([C@@H]([C@H]6O)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)NC(C)=O)O)[C@@H]([C@H]1O)O)CO</smiles> is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GT1b (d18:1/C18:0); major species at pH 7.3. It is also related to or classified as alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(3-)  . It is also related to or classified as anionic ganglioside .


The molecule <smiles>C[C@@H](CC1=CC=CC=C1)[NH+](C)CC2=CC=CC=C2.[Cl-]</smiles> is the hydrochloride salt of benzphetamine. A sympathomimetic agent with properties similar to dextroamphetamine, it is used in the treatment of obesity. It has a role as an adrenergic uptake inhibitor, an appetite depressant, a dopamine uptake inhibitor and a sympathomimetic agent. It contains a benzphetamine.


The molecule <smiles>COc1cc(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O</smiles> <smiles>COc1cc(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O</smiles> is an O-acyl carbohydrate that is beta-D-glucose carrying sinapoyl groups at the 1- and 2-positions. Its functional parent is trans-sinapic acid . Its functional parent is beta-D-glucose . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-leucine, L-alanine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-proline.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\c1ccc(O)c(OC)c1</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\c1ccc(O)c(OC)c1</smiles> is Docosyl trans-ferulate. It has the role of metabolite . It is also related to or classified as hydroxycinnamic acid .


The molecule <smiles>C\C(C(O)=O)=C(/CC(O)=O)C(O)=O</smiles> <smiles>C\C(C(O)=O)=C(/CC(O)=O)C(O)=O</smiles> is A tricarboxylic acid comprising (Z)-but-2-ene having the three carboxy groups at the 1-, 2- and 3-positions. It has the role of Escherichia coli metabolite . It is a conjugate acid of (Z)-but-2-ene-1,2,3-tricarboxylate . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-oleoylglycerone 3-phosphate.


The molecule <smiles>O.Cl.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC</smiles> <smiles>O.Cl.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC</smiles> is A hydrate that is the monohydrate form of metoclopramide monohydrochloride. It has the role of dopaminergic antagonist . It has the role of antiemetic . It has the role of gastrointestinal drug . It is also related to or classified as hydrate , hydrochloride .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\\CCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl group are specified as (Z)-hexadec-1-enyl and hexadecanoyl (palmitoyl) respectively. It is a tautomer of a 1-(hexadec-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>O[C@H](CCCCCC=C)[C@H](O)CC#CC#C[C@@H](O)C=C</smiles> <smiles>O[C@H](CCCCCC=C)[C@H](O)CC#CC#C[C@@H](O)C=C</smiles> is (3S,9R,10R)-gensenoyne C. It has the role of metabolite . It is also related to or classified as long-chain fatty alcohol  .


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)NC(C)C</smiles> <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)NC(C)C</smiles> is 1-[[(3R,9R,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]-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>C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a bond between positions 4 and 6' in beta-configuration. It can be found in grape seeds, in Hibiscus cannabinus (kenaf) root and bark, in apple and in cacao. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin.


The molecule <smiles>CC[NH+](CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC</smiles> <smiles>CC[NH+](CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC</smiles> is an ammonium ion that is obtained by protonation of both the tertiary amino group and the anilino nitrogen of metoclopramide. It is a conjugate acid of metoclopramide(1+) . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>O(P(=O)([O-])[O-])P(=O)([O-])[O-].O(P(=O)([O-])[O-])P(=O)([O-])[O-].O(P(=O)([O-])[O-])P(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]</smiles> <smiles>O(P(=O)([O-])[O-])P(=O)([O-])[O-].O(P(=O)([O-])[O-])P(=O)([O-])[O-].O(P(=O)([O-])[O-])P(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]</smiles> is an iron coordination entity composed from Fe(3+) cations and diphosphate(4-) anions in a 4:3 ratio. It is also related to or classified as iron coordination entity .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O</smiles> is a 2-aminooctadecane-1,3-diol having (2S,3R)-configuration. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, a human metabolite and a mouse metabolite. It is a conjugate base of a sphinganine(1+).


The molecule <smiles>C/C=C(\\C)/C(=O)NCC(C1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34)O</smiles> is an alkaloid that is an enamide obtained by the formal condensation of tiglic acid with 6-(2-amino-1-hydroxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an enamide, an enone, an organic heterotetracyclic compound, a secondary alcohol and a secondary carboxamide. It derives from a tiglic acid.


The molecule <smiles>CCCCCCC[C@@H](O)[C@H](O)CC#CC#C[C@@H](O)C=C</smiles> <smiles>CCCCCCC[C@@H](O)[C@H](O)CC#CC#C[C@@H](O)C=C</smiles> is (3S,9R,10R)-panaxytriol. It has the role of metabolite . It is also related to or classified as long-chain fatty alcohol  .


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 in which the chiral centre at position 16 has S-configuration. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a conjugate acid of a 16(S)-HETE(1-). It is an enantiomer of a 16(R)-HETE.


The molecule <smiles>[O-]C(=O)c1ccccc1C(=O)Nc1cccc2ccccc12</smiles> <smiles>[O-]C(=O)c1ccccc1C(=O)Nc1cccc2ccccc12</smiles> is A monocarboxylic acid anion that is the conjugate base of naptalam; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C(CC(=O)O)C(=O)C(=O)[O-]</smiles> is a dicarboxylic acid monoanion resulting from selective deprotonation of the 1-carboxy group of 2-oxoglutaric acid. It has a role as a fundamental metabolite. It derives from a glutarate(1-). It is a conjugate base of a 2-oxoglutaric acid. It is a conjugate acid of a 2-oxoglutarate(2-).


The molecule <smiles>C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O</smiles> is a hydroxyquinolone that is 3-hydroxyuinolin-2(1H)-one which is substituted at position 4 by a phenyl groups. Isolated from the mycelium of several Penicillium species, it exhibits strong antibiotic activity against M. tuberculosis and also against B. subtilis, S. aureus and S. cerevisiae. It has a role as an antibacterial agent and a Penicillium metabolite.


The molecule <smiles>CCCCCCC[C@H](O)\C=C\C#CC#C[C@@H](O)C=C</smiles> <smiles>CCCCCCC[C@H](O)\C=C\C#CC#C[C@@H](O)C=C</smiles> is (3S,10S)-panaxydiol. It has the role of metabolite . It is also related to or classified as long-chain fatty alcohol  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-38:2 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (11Z,14Z)-eicosadienoyl respectively. It is a phosphatidylcholine O-38:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an (11Z,14Z)-icosadienoic acid.


The molecule <smiles>COc1cccc(OC)c1C(=O)NNC(=O)c1ccccc1O</smiles> <smiles>COc1cccc(OC)c1C(=O)NNC(=O)c1ccccc1O</smiles> is N'-(2-hydroxybenzoyl)-2,6-dimethoxybenzohydrazide. It has the role of EC 3.1.26.13 (retroviral ribonuclease H) inhibitor . Its functional parent is benzohydrazide . It is also related to or classified as carbohydrazide  .


The molecule <smiles>[121Sb]</smiles> <smiles>[121Sb]</smiles> is the stable isotope of antimony with relative atomic mass 120.903818, 57.2 atom percent natural abundance and nuclear spin 5/2. It is also related to or classified as antimony(0)  . It is also related to or classified as antimony atom  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)CO)O)O</smiles> is a linear amino tetrasaccharide consisting of D-glucose at the reducing end having an N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at the 4-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CC[C@H](O)C#CC#CC[C@H](O)[C@@H](O)CCCCCC=C</smiles> <smiles>CC[C@H](O)C#CC#CC[C@H](O)[C@@H](O)CCCCCC=C</smiles> is Panaxjapyne C. It has the role of metabolite . It is also related to or classified as long-chain fatty alcohol  .


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)CNC</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)CNC</smiles> is 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>CCCCCCCCCCC/C=C\\CCCCC(=O)[O-]</smiles> is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of petroselinic acid. The major species at pH 7.3. It is a long-chain fatty acid anion, an unsaturated fatty acid anion and an octadecenoate. It is a conjugate base of a petroselinic acid.


The molecule <smiles>CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O</smiles> <smiles>CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O</smiles> is A member of the class of  barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by prop-2-en-1-yl and pentan-2-yl groups. It has the role of sedative . It has the role of GABA modulator . It has the role of anaesthesia adjuvant . Its functional parent is barbituric acid . It is a conjugate acid of secobarbital(1-) . It is also related to or classified as barbiturates  .


The molecule <smiles>C(=O)([O-])CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]</smiles> <smiles>C(=O)([O-])CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt composed of sodium and nitrilotriacetate ions in a 3:1 ratio. It has the role of carcinogenic agent . It has the role of nephrotoxic agent . It is also related to or classified as organic sodium salt .


The molecule <smiles>NC(=O)NC([NH3+])C([O-])=O</smiles> <smiles>NC(=O)NC([NH3+])C([O-])=O</smiles> is the zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 2-ureidoglycine. It is also related to or classified as amino-acid zwitterion , ureas .


The molecule <smiles>CC1=CCC(C1(C)C)C2=CCCC(C2)CO</smiles> is a primary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.


The molecule <smiles>OC(=O)c1ccccc1-c1c2ccc(O)c([As]3SCCS3)c2oc2c([As]3SCCS3)c(=O)ccc12</smiles> <smiles>OC(=O)c1ccccc1-c1c2ccc(O)c([As]3SCCS3)c2oc2c([As]3SCCS3)c(=O)ccc12</smiles> is fluorescein bis-arsenide. It has the role of fluorochrome . It is also related to or classified as xanthene dye .


The molecule <smiles>CCCCCCCC(O)\C=C\C#CC#CC(O)CC</smiles> <smiles>CCCCCCCC(O)\C=C\C#CC#CC(O)CC</smiles> is Panaxjapyne B. It has the role of metabolite . It is also related to or classified as long-chain fatty alcohol  .


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-[(3R,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>COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a lignan that is (+)-lyoniresinol substituted by a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the root barks of Stemmadenia minima and Lycium chinense, it exhibits antimicrobial activities. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a beta-D-glucoside, a dimethoxybenzene, a lignan, a primary alcohol, a monosaccharide derivative, a polyphenol and a member of tetralins. It derives from a (+)-lyoniresinol.


The molecule <smiles>CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C</smiles> <smiles>CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C</smiles> is A piperidinecarboxamide-based amide-type local anaesthetic (amide caine) in which (S)-N-propylpipecolic acid and 2,6-dimethylaniline are combined to form the amide bond. It has the role of local anaesthetic . It is also related to or classified as ropivacaine  . It is also related to or classified as piperidinecarboxamide .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C</smiles> is a retinoate that is the conjugate base of 9-cis-retinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an antineoplastic agent, a keratolytic drug, a retinoid X receptor agonist and a metabolite. It is a conjugate base of a 9-cis-retinoic acid.


The molecule <smiles>CCCCCCCCCCCCCCC[14C](=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCCCCCCCCCC</smiles> is a (14)C-modified compound that is the 1,2-di-O-palmitoyl-derivative of sn-glycero-3-phosphocholine where both palmitoyl groups have (14)C labels at the C-1 position. It has a role as an epitope. It is a 1,2-diacyl-sn-glycero-3-phosphocholine(1+) and a (14)C-modified compound.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-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>CCCCCCC\C=C/CC#CC#C[C@@H](O)CC</smiles> <smiles>CCCCCCC\C=C/CC#CC#C[C@@H](O)CC</smiles> is Panaxjapyne A. It has the role of metabolite . It is also related to or classified as long-chain fatty alcohol  .


The molecule <smiles>CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z)-henicosapentaenoic acid with the hydroxy group of ethanol.


The molecule <smiles>CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C</smiles> <smiles>CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C</smiles> is the (R)-(+)-enantiomer of bupivacaine(1+). It is a conjugate acid of dextrobupivacaine . It is also related to or classified as 1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium  .


The molecule <smiles>CN1CC2CC3=CC(C4C=C(CCC4=O)CC1CN2)C(=O)CC3</smiles> is an alkaloid comprising of a piperazine and cyclohexenone ring systems. Isolated from Penicillium herquei, it exhibits inhibitory activity against platelet aggregation. It has a role as a platelet aggregation inhibitor and a Penicillium metabolite. It is an alkaloid and a cyclic ketone.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-])O)O</smiles> is the conjugate base of prostaglandin E2; major species at pH 7.3. It has a role as an oxytocic and a human metabolite. It is a conjugate base of a prostaglandin E2.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O</smiles> is a linear amino trisaccharide comprising an N,9-O-diacetyl-alpha-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It is an amino trisaccharide and a glucosamine oligosaccharide.