mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12CCC(C)=C(CC\C(C)=C\Cc3cc(ccc3O)C(O)=O)[C@@]1(C)CCCC2(C)C</smiles> is A meroterpenoid that is 4,4,7,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by a (3E)-5-(5-carboxy-2-hydroxyphenyl)-3-methylpent-3-en-1-yl moiety at position 8. It is isolated from the marine sponge Acanthodendrilla and exhibits inhibitory activity against the enzyme mitogen-activated protein kinase-activated protein kinase 2 (EC 2.7.11.1). It has the role of metabolite. It has the role of protein kinase inhibitor. It has the role of anti-inflammatory agent. It is also related to or classified as octahydronaphthalenes, monohydroxybenzoic acid, meroterpenoid, carbobicyclic compound.
The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)[C@H](N)c1ccc(O)cc1</smiles> is A dipeptide consisting of N-butyl-L-serinamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen. A synthetic determinant of cefadroxil, it is a promising tool for determining in vitro cross-reactivity to cefadroxil in amoxicillin-allergic patients. It is also related to or classified as dipeptide . It is also related to or classified as L-serine derivative.
The molecule <smiles>CCC(/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)OO)O</smiles> is an icosanoid that is (6E,8Z,11Z,14Z,16E)-icosa-6,8,11,14,16-pentaenoic acid substituted at positions 5S and 18 by hydroperoxy and hydroxy groups respectively. It has a role as a human xenobiotic metabolite. It is a lipid hydroperoxide and a hydroperoxy(hydroxy)icosapentaenoic acid. It is a conjugate acid of a (5S)-hydroperoxy-18-hydroxy-EPE(1-).
The molecule <smiles>C[C@H]1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)/C=C/[C@@H](C1=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)C</smiles> is a cytochalasan alkaloid found in Aspergillus clavatus. It has a role as an Aspergillus metabolite. It is a cytochalasan alkaloid, an organic heterotricyclic compound, an enone, a gamma-lactam, a cyclic ketone and a macrocycle.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCO</smiles> is a fatty alcohol that is 1-dodecanol substituted by methyl groups at positions 3, 7 and 11. Metabolite observed in cancer metabolism. It has a role as a human metabolite and a plant metabolite. It is an alkyl alcohol, a fatty alcohol and a primary alcohol.
The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](O)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CC(O)CCC(CC)C)O)C(=O)O</smiles> is Squalestatin W2. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>COC=1C=C(C=CC1O)/C=C/C(=N/CCC(CN)O)/O</smiles> is N-(4-amino-3-hydroxybutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[O-]P(=O)=O</smiles> is trioxidophosphate(1-). It is also related to or classified as phosphorus oxoanion, monovalent inorganic anion.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C</smiles> is N-[(4R,7S,8S)-5-[cyclopentyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(C[C@H](O)[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CCC(=C)C(C)C</smiles> is A tetracyclic triterpenoid that is 24-methylidenelanosta-7,9(11)-diene substituted by hydroxy groups at positions 3 and 15 (3beta,15alpha stereoisomer). Isolated from Polyalthia suberosa, it exhibits anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV agent. It is also related to or classified as diol . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)[C@H](N)c1ccc(O)cc1</smiles> is A dipeptide consisting of N-butyl-L-alaninamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen. It is also related to or classified as dipeptide . It is also related to or classified as L-alanine derivative.
The molecule <smiles>CC(C)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7-methyloctanoic acid. It derives from a 7-methyloctanoic acid. It is a conjugate acid of a 7-methyloctanoyl-CoA(4-).
The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A linear trisaccharide consisting of three D-mannose units joined by alpha-(1->2)-linkages. It is also related to or classified as mannotriose, (1->2)-alpha-D-mannooligosaccharide.
The molecule <smiles>C[C@@H]1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C</smiles> is a cyclic ether that is 16,17-dihydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one substituted by methyl groups at positions 2 and 10R, and by cyano, amino and fluoro groups at positions 3, 7 and 12 respectively. It is a small molecule inhibitor of ALK and ROS1 kinase developed by Pfizer for the treatment of ALK-positive non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of pyrazoles, a member of monofluorobenzenes, an aromatic ether, a nitrile, a member of benzamides, an azamacrocycle, an aminopyridine, a cyclic ether and an organic heterotetracyclic compound.
The molecule <smiles>C1=CC(C=C2[C@]1([C@@]3([C@@](CC2)([C@]4([C@](C[C@@H]3O)([C@]([C@@H](C4)C)(C(CO)=O)O)C)[H])[H])F)C)=O</smiles> is A fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by hydroxy groups at positions 11, 17 and 21, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of  glucocorticoids. It has the role of anti-inflammatory drug. It has the role of antineoplastic agent. It has the role of xenobiotic. It has the role of immunosuppressive agent. It has the role of adrenergic agent. It has the role of antiemetic. It has the role of environmental contaminant.    It is also related to or classified as 11beta-hydroxy steroid .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-oxo steroid, fluorinated steroid.
The molecule <smiles>C(CO)(CO)O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO</smiles> is A glucosylglycerol consisting of a beta-D-glucosyl residue attached at position 2 of glycerol via a glycosidic bond. It has the role of Arabidopsis thaliana metabolite. It has the role of human blood serum metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as glucosylglycerol.
The molecule <smiles>C[C@@H]1CCC([C@@H](CCC(O)=O)[C@]1(C)Cc1c[nH]c2ccccc12)=C(C)C</smiles> is A  terpenoid indole alkaloid that is 1H-indole substituted by cyclohexylmethyl ring at position 3 which in turn is substituted by additional methyl groups at positions 2 and 3, a propan-2-ylidene group at position 6 and a 2-carboxyethyl group at position 1. Isolated from   Greenwayodendron suaveolens, it exhibits antibacterial activity. It has the role of metabolite. It has the role of antibacterial agent. It is also related to or classified as monocarboxylic acid, sesquiterpenoid, terpenoid indole alkaloid.
The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)[C@H](N)c1ccccc1</smiles> is A dipeptide consisting of N-butyl-L-cysteinamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen. It is also related to or classified as dipeptide . It is also related to or classified as L-cysteine derivative.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)C2=NC=CS2)NC=O</smiles> is an aromatic ketone in which the two substituents attached to the carbonyl group are 2-formamidophenyl and thiazol-2-yl. It has a role as a metabolite. It is a member of 1,3-thiazoles and an aromatic ketone. It derives from a 2-formylphenylformamide.
The molecule <smiles>Oc1ccc(O)nc1</smiles> is A dihydroxypyridine that is pyridine substituted by hydroxy groups at positions 2 and 5. It has the role of mouse metabolite. It is also related to or classified as dihydroxypyridine.
The molecule <smiles>C([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O</smiles> is a lyxonate that is the conjugate base of D-lyxonic acid, obtained by the deprotonation of the carboxy group. It is a conjugate base of a D-lyxonic acid. It is an enantiomer of a L-lyxonate.
The molecule <smiles>[H][C@@]12CC(=O)N3c4ccccc4[C@]45C[C@@H](N6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H])C1=C[C@@]2([H])[C@@]3([H])C[C@]4([H])N(CC[C@@]44c5ccccc5N(C1=O)[C@@]24[H])C\C3=C\CO</smiles> is A bisindole alkaloid with a strychnine substructure isolated from the roots of Strychnos icaja and has been shown to exhibit antiplasmodial activity. It has the role of metabolite. It has the role of antiplasmodial drug. It is also related to or classified as primary alcohol . It is also related to or classified as ring assembly, bisindole alkaloid.
The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)[C@H](N)c1ccccc1</smiles> is A dipeptide consisting of N-butyl-L-serinamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen. It is also related to or classified as L-serine derivative.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]</smiles> is a pyrimidine 2',3'-dideoxyribonucleoside compound having a 3'-azido substituent and thymine as the nucleobase. It has a role as an antiviral drug, an antimetabolite and a HIV-1 reverse transcriptase inhibitor. It is a pyrimidine 2',3'-dideoxyribonucleoside and an azide.
The molecule <smiles>CN1CCC(=C2C3=C(C=CC=N3)CCC4=CC=CC=C24)CC1.C(=C\\C(=O)O)\\C(=O)O.C(=C\\C(=O)O)\\C(=O)O</smiles> is the dimaleate salt of azatadine. It has a role as a H1-receptor antagonist and an anti-allergic agent. It contains an azatadine.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O)O)O</smiles> is a linear amino trisaccharide comprising an N-glycoloyl-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 has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H][C@]12C[C@]3([H])N(C\C1=C\C)[C@]([H])(C[C@@]31c3ccccc3N3C(=O)CC=C2[C@@]13[H])[C@]1([H])C(=O)N2c3ccccc3[C@]34CCN5CC6=CCO[C@]1([H])[C@]([H])([C@@]6([H])C[C@@]35[H])[C@]24[H]</smiles> is A  bisindole alkaloid with a strychnine substructure isolated from the roots of Strychnos icaja and has been shown to exhibit antiplasmodial activity. It has the role of metabolite. It has the role of antiplasmodial drug. It is also related to or classified as ring assembly, bisindole alkaloid.
The molecule <smiles>[H][C@]12CC[C@@]3(C)CCC[C@](O)(C3)[C@]1([H])CC2(C)C</smiles> is A carbotricyclic compound that is tricyclo[6.3.1.0(2,5)]dodecane which is substituted by a hydroxy group at position 1 and by methyl groups at positions 4, 4, and 8 (the  1S,2R,5S,8R-diastereoisomer). It has the role of bacterial metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as sesquiterpenoid, carbotricyclic compound.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3CCOCC3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)C</smiles> is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions and in which the hydroxy group at position 20 has been converted to the corresponding beta-D-xylopyranosyl-beta-D-glucopyranoside. It has a role as an antineoplastic agent and a plant metabolite. It is a ginsenoside, a tetracyclic triterpenoid, a beta-D-glucoside, a disaccharide derivative and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a (20S)-protopanaxadiol. It derives from a hydride of a dammarane.
The molecule <smiles>CCCCCCCCCC1=COC2(C1=O)CC(C(O2)(CC(=O)O)C(=O)O)C(=O)O</smiles> is an oxaspiro compound that is 1,6-dioxaspiro[4.4]non-2-en-4-one substituted by a carboxymethyl group at position 2, carboxy groups at positions 2 and 3, an oxo group at position 9 and a nonyl group at position 8. Isolated from the culture broth of the fungus Talaromyces trachyspermus, it exhibits inhibitory activity against the enzyme heparanase. It has a role as a fungal metabolite and an EC 3.2.1.166 (heparanase) inhibitor. It is an oxaspiro compound and a tricarboxylic acid.
The molecule <smiles>[H][C@]12CC[C@](C)(O)[C@@H](CC3=CC(=O)C=C(OC)C3=O)[C@]1(C)CC[C@@]1([H])[C@]3(C)CCC[C@]21COC3=O</smiles> is A diterpenoid that is 15,17-epoxypodocarpan-15-one substituted by a hydroxy group at position 13, methyl groups at positions 8 and 13 and a (5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl group at position 14 (the 13alpha,14beta stereoisomer). Isolated from the marine sponge Petrosia corticata, it exhibits  antineoplastic activity. It has the role of antineoplastic agent. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as diterpenoid .  It is also related to or classified as tertiary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as enol ether . It is also related to or classified as p-quinones, meroterpenoid.
The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)[C@H](N)c1ccccc1</smiles> is A dipeptide consisting of N-butyl-L-alaninamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen. It is also related to or classified as dipeptide . It is also related to or classified as L-alanine derivative.
The molecule <smiles>CC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETrE that is (5Z,8Z,11Z)-icosatrienoic acid substituted at position 19 by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a HETrE and an (omega-1)-hydroxy fatty acid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 19-HETrE(1-).
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CCN)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside that is 2'-deoxyuridine in which the hydrogen at position 5 has been replaced by a 2-aminoethyl group. It is a thymidine hypermodification replacing 30% of thymidine in the DNA of the Pseudomonas phage M6. It is a pyrimidine 2'-deoxyribonucleoside and a primary amino compound. It derives from a 2'-deoxyuridine.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O</smiles> is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactofuranoside. It is a glycoside and a glycosylgalactose. It derives from a beta-D-galactose and a beta-D-galactofuranose.
The molecule <smiles>[Zn+2].S1C(=N[C@](C1)(C(=O)[O-])C)C([C@@H](O)[C@H]2N([C@@H]([C@@H]3N=C(C4=C([O-])C=CC=C4CCCCC)SC3)SC2)C)(C)C</smiles> is Micacocidin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCOC(=O)\C=C(C)\C=C\C=C(C)\C=C\c1c(C)cc(OC)c(C)c1C</smiles> is etretinate. It has the role of keratolytic drug. It is also related to or classified as ethyl ester . It is also related to or classified as retinoid . It is also related to or classified as enoate ester .
The molecule <smiles>[H][C@@]12CC[C@H](C)[C@@]3(C)Cc4c(OC)ccc(O)c4O[C@@]13CCCC2(C)C</smiles> is A sesquiterpenoid that is 1,2,3,4,4a,5,6,7,7a,8-decahydrobenzo[d]xanthene substituted by a hydroxy group at position 12, methyl groups at positions 4, 4, 7 and 7a and a methoxy group at position 9 (the 4aS,7S,7aR,13aS stereoisomer). Isolated from  Strongylophora hartmani, it exhibits activity against the influenza virus. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor.  It is also related to or classified as phenols . It is also related to or classified as sesquiterpenoid, aromatic ether, organic heterotetracyclic compound.
The molecule <smiles>C[C@H]1O[C@H](O)[C@H](O)[C@H]([C@H]1O)N(C)C</smiles> is A hexosamine having a 3-dimethylamino-3,6-dideoxy-alpha-D-galactose structure, the amino sugar constituent of ravidomycin and other antibiotics. It is also related to or classified as hexosamine .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It is a 1,2-diacyl-sn-glycerol and a 1-oleoyl-2-palmitoylglycerol.
The molecule <smiles>O=C(O)[C@H]1[C@H](C/C=C\CCCCCC)C1</smiles> is Toblerol C. It is also related to or classified as carboxylic acid . It is also related to or classified as cyclopropanes.
The molecule <smiles>C(CO)N(CCO)CCS(=O)(=O)O</smiles> is a Good's buffer substance, pKa = 7.15 at 20 ℃. It is a BES and an amino sulfonic acid. It is a conjugate acid of a 2-[bis(2-hydroxyethyl)amino]ethanesulfonate. It is a tautomer of a 2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate.
The molecule <smiles>OC(=O)CCC(O)(CC(O)=O)C(O)=O</smiles> is homocitric acid. It is a conjugate acid of homocitrate(1-). It is also related to or classified as tricarboxylic acid.
The molecule <smiles>COc1c(C)c(C[C@@H](C)O)c2[nH]c3ccccc3c2c1OC</smiles> is A carbazole alkaloid that is 9H-carbazole substituted by a methyl group at position 2, methoxy groups at positions 3 and 4 and a (2S)-2-hydroxypropyl group at position 1. Isolated from mycelial solid culture of Streptoverticillium morookaense, it exhibits antifungal activity. It has the role of metabolite. It has the role of antifungal agent.  It is also related to or classified as secondary alcohol . It is also related to or classified as aromatic ether, carbazole alkaloid.
The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)Cc1cccs1</smiles> is A cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and 2-thienylacetic acid.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as thiophenes, L-cysteine derivative.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=NC=CS3)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]([C@@H](CO)O)O)C(=O)[O-]</smiles> is a member of the class of ribonates that is the conjugate base of 2-deoxy-D-ribonic acid. It has a role as a human metabolite. It is a conjugate base of a 2-deoxy-D-ribonic acid.
The molecule <smiles>OC[C@H](COP(O)(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A glucosylglycerol phosphate consisting of sn-glycerol 3-phosphate having a beta-D-glucosyl residue attached at position 2. It is a conjugate acid of 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate(2-). It is also related to or classified as glucosylglycerol phosphate.
The molecule <smiles>C/C(=C\\CC/C(=C/C(=O)[O-])/C)/CC[C@@H]1C(O1)(C)C</smiles> is a polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of juvenile hormone III acid; major species at pH 7.3. It is a conjugate base of a juvenile hormone III acid.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[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]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 6 by a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 3 by a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>[H]C(=O)[C@H](F)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is 2-deoxy-2-fluoro-aldehydo-D-glucose. Its functional parent is aldehydo-D-glucose. It is also related to or classified as aldehyde . It is also related to or classified as 2-deoxy-2-fluoro-D-glucose .
The molecule <smiles>C[C@@H](O)CSCCS(O)(=O)=O</smiles> is (R)-2-hydroxypropyl-CoM. It is a conjugate acid of (R)-2-hydroxypropyl-CoM(1-). It is also related to or classified as 2-hydroxypropyl-CoM .
The molecule <smiles>CC(=O)c1cc(C)[nH]c(=O)c1</smiles> is A pyridone that is pyridin-2(1H)-one substituted by an acetyl group at position 4 and a methyl group at position 6. It is isolated from the fermentation broth of Streptomyces sp. KORDI-3238 and exhibits moderate cytotoxicity against a number of human cancer cell lines. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It is also related to or classified as pyridone, methyl ketone, aromatic ketone.
The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)Cc1cccs1</smiles> is A L-serine derivative obtained by formal condensation between N-butyl-L-serinamide and 2-thienylacetic acid.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as thiophenes, L-serine derivative.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCC(=O)O</smiles> is a C16 fatty acid having a (Z)-double bond at the 7-position; marker of early life stage mortality in trout and of physiologically active autotrophic bacteria in complex microbial communities. It is a conjugate acid of a (7Z)-hexadecenoate.
The molecule <smiles>C[C@H](C(=O)N[C@H](C)C(=O)[O-])[NH3+]</smiles> is a dipeptide zwitterion that is the zwitterionic form of D-alanyl-D-alanine arising from migration of a proton from the OH of the carboxy terminus to the amino terminus. It has a role as an Escherichia coli metabolite. It is a tautomer of a D-alanyl-D-alanine.
The molecule <smiles>CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@@H]1C)C)OC)C</smiles> is (5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-14-(1-oxopropylamino)-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.