mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)oc(cc4=O)-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that is luteolin  substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of metabolite. It has the role of antibacterial agent. Its functional parent is luteolin. It is also related to or classified as neohesperidoside .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as trihydroxyflavone, disaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 40:4 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.
The molecule <smiles>COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1</smiles> is an antibiotic isolated from various Streptomyces species. It interferes with protein and DNA synthesis by inhibiting peptidyl transferase or the 80S ribosome system. It has the role of anticoronaviral agent. It has the role of antimicrobial agent. It has the role of antiparasitic agent. It has the role of antineoplastic agent. It has the role of protein synthesis inhibitor. It has the role of DNA synthesis inhibitor. It has the role of bacterial metabolite. It is also related to or classified as organonitrogen heterocyclic antibiotic, monohydroxypyrrolidine.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A glycosylglucose consisting of a beta-D-xylopyranose residue and a D-glucopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-xylose. Its functional parent is D-glucopyranose. It is also related to or classified as glycosylglucose.
The molecule <smiles>CC(=CCN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@@]4([C@H]3O)O)C=C(C)C)C</smiles> is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi via a tryptophan-proline diketopiperazine intermediate. It has a role as a mycotoxin. It is an organic heteropentacyclic compound and an indole alkaloid.
The molecule <smiles>CCCCCC(=O)NCC(=O)c1ccc(O)cc1</smiles> is N-[2-(4-Hydroxyphenyl)-2-oxoethyl]hexanamide. It has the role of metabolite. It is also related to or classified as acetophenones.
The molecule <smiles>[H]\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(CO)[C@@]2([H])Cc1c3[nH]c2ccccc12</smiles> is an indole alkaloid that is sarpagan bearing a hydroxy group at position 17. Its functional parent is sarpagan. It is also related to or classified as primary alcohol . It is also related to or classified as indole alkaloid, tertiary amino compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O)O</smiles> is an amino disaccharide consisting of N-acetylneuraminic acid and D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a member of neuraminic acids, an amino disaccharide and a member of acetamides.
The molecule <smiles>CS(=O)C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F</smiles> is a member of the class of imidazoles carrying 4-methylsulfinylphenyl, 4-pyridyl and 4-fluorophenyl substituents at positions 2, 4 and 5 respectively. An inhibitor of mitogen-activated protein kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, a Hsp90 inhibitor, a neuroprotective agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of imidazoles, a member of monofluorobenzenes, a member of pyridines and a sulfoxide.
The molecule <smiles>C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)CC(C)C)CC(=O)N)CO)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N5CCC[C@H]5C(=O)N)O</smiles> is a 32-membered heterodetic cyclic peptide comprising the sequence Cys-Ser-Asn-Leu-Ser-Thr-Cys-Val-Leu-Gly-Lys-Leu-Ser-Gln-Glu-Leu-His-Lys-Leu-Gln-Thr-Tyr-Pro-Arg-Thr-Asn-Thr-Gly-Ser-Gly-Thr-Pro-NH2 cyclised by a disulfide bridge between the two Cys residues at positions 1 and 7. It has a role as a metabolite and a bone density conservation agent. It is a heterodetic cyclic peptide, a polypeptide and a peptide hormone.
The molecule <smiles>CC(C)CCC(=O)NCC(=O)c1ccc(O)cc1</smiles> is N-[2-(4-Hydroxyphenyl)-2-oxoethyl]-4-methylpentanamide. It has the role of metabolite. It is also related to or classified as acetophenones.
The molecule <smiles>C1=CC=C(C(=C1)[N+](=O)[O-])OCC(=O)O</smiles> is a monocarboxylic acid comprising acetic acid substituted at the alpha carbon with a 2-nitrophenoxy group. It is a monocarboxylic acid, a C-nitro compound and an aromatic ether.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC=2C=CC=CC2O)CO</smiles> is A beta-D-glucoside that is beta-D-glucopyranose in which the hydroxy group at position 1R is substituted by a (2-hydroxybenzyl)oxy group. It is isolated from the flowers of Filipendula ulmaria. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as phenols . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=CC=N3)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-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>CCCCCCCC/C=C\\CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having (11Z)-eicoseneoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
The molecule <smiles>CSCCCCCC/C=N/O</smiles> is a 7-(methylsulfanyl)heptanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and a 7-(methylsulfanyl)heptanal oxime.
The molecule <smiles>CC(C)CC(=O)N\C=C\c1ccc(O)cc1</smiles> is N-[(E)-2-(4-Hydroxyphenyl)ethenyl]-3-methylbutanamide. It has the role of metabolite. It is also related to or classified as styrenes.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO</smiles> is an L-gulofuranose in which the anomeric centre has beta- configuration. It is also related to or classified as L-gulofuranose .
The molecule <smiles>C[C@H]1CC[C@H]2[C@H](C2(C)C)/C=C(/C(=O)/C=C/[C@@]3([C@@H](O3)C(=O)C1)C)\\C</smiles> is a macrocyclic diterpenoid isolated from the soft coral Sinularia microclavata and has been shown to exhibit cytotoxic activities against tumor cell lines. It has a role as an antineoplastic agent and a coral metabolite. It is a diterpenoid, a macrocycle, an enone and an epoxide.
The molecule <smiles>[H]C(=O)C(\CC(O)=O)=C/C=C(\O)C(O)=O</smiles> is 5-formyl-2-hydroxyhepta-2,4-dienedioic acid. It is a conjugate acid of 5-formyl-2-hydroxyhepta-2,4-dienedioate. It is also related to or classified as muconic semialdehyde.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1CCC(=O)O1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-oxo-furan-2-acetic acid. Its functional parent is adipoyl-CoA. It is also related to or classified as acyl-CoA . It is also related to or classified as gamma-lactone .
The molecule <smiles>C[C@H](CN)C(=O)O</smiles> is the (R)-enantiomer of 3-aminoisobutyric acid. It is a conjugate acid of a (R)-3-aminoisobutyrate. It is an enantiomer of a (S)-3-aminoisobutyric acid. It is a tautomer of a (R)-3-aminoisobutyric acid zwitterion.
The molecule <smiles>CC(=O)NCC(=O)c1ccc(O)cc1</smiles> is N-[2-(4-Hydroxyphenyl)-2-oxoethyl]acetamide. It has the role of metabolite. It is also related to or classified as acetophenones.
The molecule <smiles>C1=C(C=[N+](C=C1C(=O)S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O</smiles> is an acyclic mixed acid anhydride obtained by condensation of one of the carboxy group of pyridinium-3-sulfanylcarbonyl-5-carboxylic acid mononucleotide with the phosphste group of AMP. It is an acyclic mixed acid anhydride, an adenosine 5'-phosphate and a pyridine nucleotide. It derives from an adenosine 5'-monophosphate and a pyridinium-3,5-biscarboxylic acid mononucleotide. It is a conjugate acid of a 1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate(3-).
The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N6CCOCC6C#N)O</smiles> is a member of morpholines, a nitrile, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an antineoplastic agent. It derives from a doxorubicin.
The molecule <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SSS[C@H]([C@H](C(N3O2)=O)N(C4=O)C)C5=C(O)C(OC)=C(OC)C=C5</smiles> is Penigainamide A. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@@H](NC(=O)C)P(=O)(O)O</smiles> is a member of the class of acetamides obtained by formal condensation of acetic acid with the amino group of (S)-(1-aminoethyl)phosphonic acid. It is a member of acetamides and a member of phosphonic acids. It derives from a (S)-(1-aminoethyl)phosphonic acid. It is a conjugate acid of a [(S)-1-acetamidoethyl]phosphonate(1-).
The molecule <smiles>CCCC(=O)NCC(=O)c1ccc(O)cc1</smiles> is N-[2-(4-Hydroxyphenyl)-2-oxoethyl]butanamide. It has the role of metabolite. It is also related to or classified as acetophenones.
The molecule <smiles>COC1=CC(=CC(=C1[O-])O)C(=O)O</smiles> is a member of the class of benzoates that results from the removal of a proton from the carboxylic acid group of 3-O-methylgallic acid. It derives from a gallate. It is a conjugate base of a 3-O-methylgallic acid.
The molecule <smiles>OC([C@H]([C@H](CC)C)N[C@H]1[C@@]2([C@@]([C@@]3([C@]4([C@](O2)([C@H](O)C3)[H])OC4)C)([C@@H](C(=O)C1C)O)CO)[H])=O</smiles> is DON-10-isoleucine. Its functional parent is deoxynivalenol. Its functional parent is L-isoleucine. It is also related to or classified as trichothecene .
The molecule <smiles>CCOC1=CC=CC(=C1)C(=O)O</smiles> is an ethoxybenzoic acid carrying an ethoxy substituent at position 3. It derives from a benzoic acid. It is a conjugate acid of a 3-ethoxybenzoate.
The molecule <smiles>CC(C)CC(=O)NCC(=O)c1ccc(O)cc1</smiles> is N-[2-(4-Hydroxyphenyl)-2-oxoethyl]-3-methylbutanamide. It has the role of metabolite. It is also related to or classified as acetophenones.
The molecule <smiles>C(CC(=O)N[C@@H](CS)C(=O)NCCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is the conjugate base of L-gamma-glutamyl-L-cysteinyl-beta-alanine having an anionic carboxy terminus and a zwitterionic gamma-glutamyl residue; major species at pH 7.3. It is a conjugate base of a L-gamma-glutamyl-L-cysteinyl-beta-alanine.
The molecule <smiles>O=C1OC2=C3C(=O)[C@H](OC(=O)C)[C@@H]([C@]3(CC[C@]4(C2=C1[C@@H](O)CC4)C)C)C(C)C</smiles> is Guanacastepene N. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(=O)CC(=O)CC(O)=O</smiles> is A dioxo monocarboxylic acid comprising hexanoic acid with the two oxo groups placed at the 3- and 5-positions. It is a conjugate acid of triacetate(1-). It is also related to or classified as dioxo monocarboxylic acid, beta-diketone.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O</smiles> is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and (11Z)-icosenoyl respectively. It has a role as a human metabolite. It derives from an (11Z)-icos-11-enoic acid and an all-cis-8,11,14,17-icosatetraenoic acid.
The molecule <smiles>[H][C@]12O[C@@]1(C(=C)CO)C(=O)C=C1[C@@H](CC[C@H](C)[C@@]21C)OC(=O)C(O)(CO)CC(C)CC(C)C(C)O</smiles> is xylarenone E. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=C(NC(=C3C4=CNC5=CC=CC=C54)C(=O)O)C(=O)O</smiles> is a pyrroledicarboxylic acid that is pyrrole-2,5-dicarboxylic acid in which the hydrogens at positions 3 and 4 have been replaced by indol-3-yl groups. It has a role as a bacterial metabolite. It is a member of indoles and a pyrroledicarboxylic acid. It is a conjugate acid of a chromopyrrolate(2-).
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)CO[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-L-fucopyanosyl derivatives, respectively. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
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,9R)-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>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](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O</smiles> is a tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine units in a linear sequence, all joined by beta-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(C)C1=C(C(=O)C2=C(C1=O)[C@@]3(C[C@@H]4[C@](C2)(O3)CCCC4(C)C)O)OC</smiles> is a tetracyclic diterpenoid isolated from Dracocephalum komarovii and has been shown to exhibit trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a tetracyclic diterpenoid, a bridged compound, a lactol and a member of p-quinones.
The molecule <smiles>[H][C@]12O[C@@]1(C(=C)CO)C(=O)C=C1[C@@H](CC[C@H](C)[C@@]21C)OC(=O)C(O)(CO)CC(C)CC(C)CC</smiles> is Xylarenone D. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>Cc1c(O)ccc2c(O)c(N)c(=O)oc12</smiles> is A hydroxycoumarin that is 4,7-dihydroxycoumarin bearing additional amino and methyl substituents at positions 3 and 8 respectively. It has the role of metabolite. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>C[C@@H]1[C@H](C(=O)O[C@H]1[C@@H]2[C@H]([C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=CC(=O)C=C[C@]56C)C(=O)O2)C)C</smiles> is a withanolide that is 18,22:23,26-diepoxyergosta-1,4-diene substituted by oxo groups at positions 3, 18 and 26. It has been isolated from a Formosan soft coral Paraminabea acronocephala. It has a role as a coral metabolite. It is a gamma-lactone, an enone, an ergostanoid and a withanolide.
The molecule <smiles>[H]C(=O)N(CC1=Nc2c(NC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is the 10-formyl derivative of dihydrofolic acid. It is a conjugate acid of 10-formyldihydrofolate(2-). It is also related to or classified as dihydrofolic acids.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3</smiles> is N-[(5R,6S,9R)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. 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]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)CO)O)O)O)O)O</smiles> is an anthocyanidin 3-O-beta-D-sambubioside having delphinidin as the anthocyanidin component. It has a role as a metabolite and an apoptosis inducer. It derives from a delphinidin.
The molecule <smiles>[H][C@]12O[C@@]1(C(=C)CO)C(=O)C=C1[C@@H](CC[C@H](C)[C@@]21C)OC(=O)C(C)CC(C)CC(C)CC</smiles> is Xylarenone C, (rel)-. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C1O[C@]21[C@]3([C@@]4([C@@](C=C(C)C([C@H]4O)=O)(O[C@@]2([C@H](OS(=O)(=O)O)C3)[H])[H])CO)C</smiles> is DON-3-sulfate. Its functional parent is deoxynivalenol. It is also related to or classified as trichothecene .
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)O)N</smiles> is dianion of ADP-L-glycero-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of an ADP-L-glycero-D-manno-heptose.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(C)O[C@@]12C(C)=O</smiles> is A cyclic ketal that is the 16alpha,17alpha-acetonide derivative of algestone. It has the role of anti-inflammatory drug. Its functional parent is algestone.  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 20-oxo steroid, cyclic ketal.
The molecule <smiles>[H]C(=O)N(CC1CNC2=C(N1)C(=O)NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A form of tetrahydrofolate that acts as a donor of formyl groups in anabolism. In these reactions 10-formyltetrahydrofolic acid is used as a substrate in formyltransferase reactions, which is important in purine biosynthesis. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of 10-formyltetrahydrofolate(2-). It is also related to or classified as formyltetrahydrofolic acid.
The molecule <smiles>[Mg++].[O-]C([O-])=O</smiles> is A magnesium salt with formula CMgO3. Its hydrated forms, particularly the di-, tri-, and tetrahydrates occur as minerals. It has the role of fertilizer. It has the role of antacid. It is also related to or classified as organic magnesium salt, magnesium salt, carbonate salt, one-carbon compound.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC(=O)COP(=O)(O)O</smiles> is a 1-acylglycerone 3-phosphate in which the acyl group is specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1-linoleoylglycerone 3-phosphate(2-).
The molecule <smiles>[H][C@]12O[C@@]1(C(=C)CO)C(=O)C=C1[C@H](O)CC[C@H](C)[C@@]21C</smiles> is xylarenone A, (rel)-. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>COC(=O)C[C@H]1C2=CC(=C(C=C2OC3=C1C4=C(C[C@H]([C@H](O4)C5=CC(=C(C=C5)O)O)O)C(=C3)O)O)O</smiles> is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthene substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy groups at positions 3, 5, 9 and 10 and a 2-methoxy-2-oxoethyl group at position 12 (the 2R,3R,12S stereoisomer). It is isolated from the barks of Trichilia catigua and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is an extended flavonoid, an organic heterotetracyclic compound, a polyphenol, a methyl ester and a member of catechols.
The molecule <smiles>S1[C@]2(N(C)C([C@@]1(NC2=O)CO)=O)CC3=CC=CC=C3</smiles> is 1-demethylhyalodendrin tetrasulfide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1ccc(cc1OC)-c1cc(=O)c2c(O)c(OC)c(O)cc2o1</smiles> is A trimethoxyflavone that is flavone substituted by hydroxy groups at C-5 and C-7 and methoxy groups at C-6, C-3' and C-4' respectively. Isolated from Citrus reticulata and Salvia tomentosa, it exhibits anti-inflammatory, anti-ulcer and antineoplastic activities. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of anti-ulcer drug. It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It has the role of anti-inflammatory agent. It is also related to or classified as trimethoxyflavone, dihydroxyflavone.
The molecule <smiles>C([C@H](C(=O)C(=O)[O-])O)OP(=O)([O-])[O-]</smiles> is trianion of (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid arising from deprotonation of both the carboxyl and phosphate functions. It is an organophosphate oxoanion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid.
The molecule <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(=O)c4ccccc4)[C@@]4([H])[C@@H](OC(=O)CC)[C@@H](C)C[C@]4(O)C(=O)[C@@](C)(OC(C)=O)[C@]3([H])[C@@]1([H])C2(C)C</smiles> is Premyrsinol-3-propanoate-5-benzoate-7,13,17-triacetate. It has the role of metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>[H]C(=CC([H])=C(O)C(O)=O)C(=O)C([H])=CC(O)=O</smiles> is 2-hydroxy-6-oxonona-2,4,7-trienedioic acid. It is a conjugate acid of 2-hydroxy-6-oxonona-2,4,7-trienedioate. It is also related to or classified as nonatrienedicarboxylic acid.
The molecule <smiles>COC1=C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O</smiles> is a glycosyloxyflavone that is 4',5,7-trihydroxy-3-methoxyflavone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a dihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative, a beta-D-glucoside and a glycosyloxyflavone. It derives from a kaempferol.
The molecule <smiles>COC(=O)c1c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c2c1C</smiles> is tetracenomycin F1 methyl ester. Its functional parent is tetracenomycin F1. It is also related to or classified as methyl ester . It is also related to or classified as tetracenecarboxylate ester.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group attached to the mannose residue and a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3 It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0).
The molecule <smiles>CC1=CC(=CC(=C1C(=O)OCC(=O)C[C@H](C)O)O)O</smiles> is a benzoate ester obtained by the formal condensation of o-orsellinic acid with (4S)-1,4-dihydroxypentan-2-one. Isolated from Chaetomium globosum, it exhibits cytotoxic activity towards cancer cell lines. It has a role as a metabolite, a Chaetomium metabolite and an antineoplastic agent. It is a benzoate ester and a member of resorcinols. It derives from an o-orsellinic acid.