jablonkagroup/chebi_20 huggingface dataset:
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)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)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OP(=O)([O-])OC)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol. It is a conjugate base of a 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol.
SMILES: C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)(C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
The molecule is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCC(C)CC)O
The molecule is a sphingomyelin obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a tetracosanoic acid.
SMILES: C=C1CC1C[C@@H](C(=O)O)N
The molecule is a diastereoisomeric mixture of (2S,4R)- and (2S,4S)- hypoglycin A, found in the edible part of the fruit of the Ackee, Blighia sapida (where the 2S,4R diastereoisomer is more dominant (17% d.e.) than its 2S,4S counterpart) as well as in the sycamore maple tree (Acer pseudoplatanus). It has a role as a phytotoxin. It contains a (2S,4S)-hypoglycin A and a (2S,4R)-hypoglycin A.
SMILES: [N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.O.[Cr+3]
The molecule is a hydrate that is the heptahydrate form of chromium trinitrate. It is a hydrate, a chromium coordination entity and an inorganic nitrate salt. It contains a chromium trinitrate.
SMILES: C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)C[C@@H](C(=O)O)N)/CO
The molecule is the L-enantiomer of lupinic acid. It is a lupinic acid, a L-alanine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-lupinate. It is a tautomer of a L-lupinic acid zwitterion.
SMILES: C1=CC2=CSC=C2C=C1
The molecule is a benzothiophene in which the benzene ring is fused to the thiophene ring across positions 3 and 4. It is a benzothiophene and a member of 2-benzothiophenes.
SMILES: CC1=C(C(=CC2=C(C(=C(N2)O)C)CCC(=O)O)NC1=CC3=NC(=O)C(=C3C=C)C)CCC(=O)O
The molecule is a tripyrrole that is an oxidized metabolite of bilirubin, in which methyl groups are present at positions 2, 7 and 13 with a vinyl group at position 3. It derives from a hydride of a tripyrrin.
SMILES: CCCCCCCCCCCCCCCCCCC(C(=O)[O-])O
The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyarachidic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an icosanoate. It is a conjugate base of a 2-hydroxyarachidic acid.
SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@H]([C@H](CO2)[C@H](C3=CC(=C(C=C3)O)OC)O)CO)O
The molecule is a lignan that consists of a tetrahudrofuran substituted by a 4-hydroxy-3-methoxyphenyl group at position 5, a hydroxymethyl group at position 4 and a hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 3. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a tetrol, a member of oxolanes and a member of guaiacols.
SMILES: CCCCC(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)O
The molecule is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyhexanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxyhexanoyl-CoA.
SMILES: C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\C=O)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=O)\\C)\\C
The molecule is an apo carotenoid, the dialdehyde formed from 4,4'-diapolycopene. It is an apo carotenoid, a dialdehyde and an enal. It derives from a hydride of a 4,4'-diapolycopene.
SMILES: C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.Cl.Cl
The molecule is a hydrochloride resulting from the reaction of 3,6-diaminoacridine with 2 mol eq. of hydrogen chloride. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent and an intercalator. It contains a 3,6-diaminoacridine(2+).
SMILES: CC1=C(C(=O)C(=C(C1=O)OC)OC)C/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
The molecule is a ubiquinone whose structure comprises a 2,3-dimethoxy-5-methylbenzoquinone nucleus (common to all ubiquinones) and a side chain of eight isoprenoid units. It has a role as a biomarker.
SMILES: C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which one of the nitrogens is substituted by a piperidin-4-yl group, which in turn is substituted on the nitrogen by a 4,4-bis(p-fluorophenyl)butyl group. It has a role as a H1-receptor antagonist, a serotonergic antagonist, a first generation antipsychotic, an antidyskinesia agent and a dopaminergic antagonist. It is a member of benzimidazoles, an organofluorine compound and a heteroarylpiperidine.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)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)CO)O)O)O)CO)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(=O)C)O)NC(=O)C)O)O)O
The molecule is a branched seven-membered glucosamine oligosaccharide consisting of a beta-D-galactosyl-(1->4)-D-glucose moiety with the galactosyl residue having a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl group attached at the 3-position and an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl group at the 6-position.
SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@]4(C5=CC(=C(C=C5CCN4)O)OC)O)OC)O
The molecule is an isoquinoline alkaloid that is emetan substituted by methoxy groups at positions 7' and 11 and hydroxy groups at positions 1', 6' and 10'. Isolated from Psychotria klugii, it exhibits antileishmanial and antiplasmodial activities. It has a role as a metabolite, an antileishmanial agent and an antiplasmodial drug. It is an isoquinoline alkaloid, a pyridoisoquinoline, an isoquinolinol and a tertiary alcohol. It derives from a hydride of an emetan.
SMILES: CCCCCCCCCCCCOC[C@@H](COC(=O)CCCC(=O)OC1=C(C2=C(C=C1)N=C3C=CC(=O)C=C3O2)C)OCCCCCCCCCCCC
The molecule is a diester obtained by formal condensation of the carboxy groups of glutaric acid with the hydroxy groups of (S)-1,2-di-O-dodecanylglycerol and 7-hydroxy-6-methylphenoxazin-3-one. It is a diester, an ether lipid and a phenoxazine. It derives from a glutaric acid. It is an enantiomer of a (R)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester.
SMILES: COC1=C(C=CC(=C1)C[C@@H](CO)[C@H](CO)C(C2=CC(=C(C=C2)O)OC)O)O
The molecule is a polyphenol that is (-)-secoisolariciresinol carrying an additional hydroxy substituent at position 7. It is a polyphenol, a member of methoxybenzenes, a triol and a lignan. It derives from a (-)-secoisolariciresinol.
SMILES: C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(C)C)O
The molecule is a triterpenoid that is ethane in which each carbon has been substituted by a (1R,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl group. It has a role as a plant metabolite. It is a triterpenoid, a secondary alcohol, a diol and an olefinic compound.
SMILES: CCCCCCCCCC(=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
The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxolauroyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-oxolauroyl-CoA.
SMILES: CC1=C([C@@](CC[C@@H]1O)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (4S)-4,16-dihydroxyretinoic acid. It is a conjugate base of a (4S)-4,16-dihydroxyretinoic acid.
SMILES: C1=C(SC=N1)C(=O)N
The molecule is a 1,3-thiazole in which the only substituent is an aminocarbonyl group at position 5. It is a member of 1,3-thiazoles and a monocarboxylic acid amide.
SMILES: C1CC(=CN([C@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
The molecule is a tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 5,6-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 6, having (S)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADH. It is a conjugate base of a (S)-NADHX(1+). It is a conjugate acid of a (S)-NADHX(1-).
SMILES: C[NH2+]CCCC(=O)[O-]
The molecule is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of 4-(methylamino)butyric acid. It is a tautomer of a 4-(methylamino)butyric acid.
SMILES: COC1=CC(=CC(=C1O)O)C(=O)CC2=C(C(=CC=C2)O)C(=O)O
The molecule is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 2 and a 2-(3,4-dihydroxy-5-methoxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is an aromatic ketone, a member of catechols, a monohydroxybenzoic acid and a member of guaiacols.
SMILES: CCCCC/C=C\\C=C\\C(=O)CCCCCCCC(=O)[O-]
The molecule is a octadecanoid anion that is the conjugate base of 9-oxo-ODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an octadecanoid anion, an oxo fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 9-oxo-ODE.
SMILES: CC(C)C(=O)OCC(C)C(C(C)(C)C)O
The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of isobutyric acid with the 1-hydroxy group of 2,4,4-trimethylpentane-1,3-diol. It has a role as a human urinary metabolite and a plant metabolite. It is a carboxylic ester, a volatile organic compound and a secondary alcohol. It derives from an isobutyric acid.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#10 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a bhas#10, a (3R,8R)-3,8-dihydroxynonanoic acid and an icas#10.
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)O[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)O
The molecule is a linear amino trisaccharide consisting of alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-glucosamine residues linked in a (2->3) and (1->4) sequence. It is a glucosamine oligosaccharide and a trisaccharide derivative.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)[O-])O)O)O)O)O)O
The molecule is a carbohydrate acid anion that is the conjugate base of cellobionic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a cellobionic acid.
SMILES: CN1/C(=C/C2=CC=[N+](C3=CC=CC=C23)CCC[N+](CCC[N+](CCC[N+]4=CC=C(C5=CC=CC=C45)/C=C/6\\SC7=CC=CC=C7N6C)(C)C)(C)C)/SC8=CC=CC=C18
The molecule is the tetracation of ToTo-1 dye. It has a role as a fluorochrome. It is a quinolinium ion, a benzothiazolium ion, a cyanine dye and a quaternary ammonium ion.
SMILES: C1=CC=C2C=C3C=C4C=C5C=C6C=C7C=C8C=C9C=CC=CC9=CC8=CC7=CC6=CC5=CC4=CC3=CC2=C1
The molecule is an acene that consists of nine ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of nonacenes.
SMILES: CC1(CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)OC)O)O
The molecule is a naphtho-gamma-pyrone that is fonsecin in which the hydroxy group at position 8 (meta to the methoxy group) has been converted to the corresponding methyl ether. Found in Aspergillus fonsecaeus. It has a role as an Aspergillus metabolite. It is a naphtho-gamma-pyrone, an aromatic ether, a member of phenols and a cyclic hemiketal. It derives from a fonsecin.
SMILES: CCCCCC1=C(C=C(C=C1)C)O
The molecule is a phenol having the structure of m-cresol substituted at the 6-position with an amyl group. It has a role as an antiseptic drug. It derives from a m-cresol.
SMILES: CCCCCCCCCCCC(=O)OC(C)C
The molecule is a fatty acid ester obtained by the formal condensation of carboxy group of dodecanoic acid with propan-2-ol. A metabolite found in human saliva. It has a role as a human metabolite. It is a fatty acid ester and an isopropyl ester. It derives from a dodecanoic acid.
SMILES: C(C=O)C(CO)C(=O)O
The molecule is a 4-oxo monocarboxylic acid that is 4-oxobutanoic acid which is substituted by a hydroxymethyl group at position 2. It is a 4-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid and an alpha-CH2-containing aldehyde. It derives from a butyric acid. It is a conjugate acid of a 2-(hydroxymethyl)-4-oxobutanoate.
SMILES: C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CCC1=C)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C
The molecule is a pentacyclic triterpenoid that is ursa-12,20(30)-diene substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23. It is a phytoalexin isolated from the peel of unripe kiwi fruit Actinidia deliciosa. It has a role as a metabolite and a phytoalexin. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.
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](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6OCCCCCC(=O)OC)C)NC=O)O)C)NC=O)O)C)NC=O)O)C)NC=O)O)C)NC=O)O)O)O)NC=O
The molecule is a glycoside consisting of a linear hexasaccharide of N-formyl-alpha-D-perosamine residues linked (1->2) throughout, and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group used to facilitate conjugation to proteins. It is a glycoside, a methyl ester and a hexasaccharide derivative.
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
The molecule is a pyrimidine ribonucleoside 5'-triphosphate and a cytidine 5'-phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a CTP(4-) and a CTP(3-).
SMILES: CN1CCCC1=O
The molecule is a member of the class of pyrrolidine-2-ones that is pyrrolidin-2-one in which the hydrogen attached to the nitrogen is replaced by a methyl group. It has a role as a polar aprotic solvent. It is a N-alkylpyrrolidine, a lactam and a member of pyrrolidin-2-ones.
SMILES: C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](C=O)O)O)O
The molecule is a ketoaldonic acid obtained by oxidation of the 8-hydroxy group of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid to the corresponding aldehyde. It is a ketoaldonic acid and an aldehyde. It is a conjugate acid of a (7R)-6-deoxy-D-manno-oct-7-ulosuronate.
SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
The molecule is the oxidised form of nicotinamide adenine dinucleotide found in all living cells. In metabolism, NAD(+) is involved in redox reactions, carrying electrons from one reaction to another. It has a role as an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a NAD(P)(+) and a NAD. It derives from a deamido-NAD(+). It is a conjugate acid of a NAD zwitterion and a NAD(1-).
SMILES: C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]24C[C@H]([C@@]5([C@@]3(CC[C@@H](C5)OS(=O)(=O)O)CO4)O)O)C
The molecule is a steroid sulfate that is 5alpha-cholestane with a double bond at position 22, hydroxy groups at positions 5 and 6, a bridged oxolane between positions 8 and 19 and a sulfate group at position 3. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It is a steroid sulfate, a bridged compound, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid, a diol and a cyclic ether. It is a conjugate acid of a eurysterol B(1-). It derives from a hydride of a 5alpha-cholestane.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCOS(=O)(=O)[O-]
The molecule is an organosulfate oxoanion that is the conjugate base of (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl hydrogen sulfate.
SMILES: CC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O
The molecule is an 18-HEPE that consists of (5Z,8Z,11Z,14Z,16E)-icosapentaenoic in which the 18-hydroxy group has R-configuration. It has a role as a mouse metabolite and an anti-inflammatory agent. It is a conjugate acid of a 18(R)-HEPE(1-). It is an enantiomer of a 18(S)-HEPE.
SMILES: CC1=C([C@@H]2CC(CC[C@@]2(CC1)C)(C)C)CC/C=C(\\C)/CC[C@@H]3C(=C)CC[C@@H](C3(C)C)O
The molecule is a tricyclic triterpenoid formed probably by cyclisation of (3S)-2,3-epoxy-2,3-dihydrosqualene to form an olean-13-yl cation with subsequent cleavage of the 8-14 and 9-10 bonds. It is a tricyclic triterpenoid and a member of octahydronaphthalenes.
SMILES: CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2
The molecule is a member of the class of morpholines that is morpholine substituted at the nitrogen atom by a 3-(4-butoxyphenoxy)propyl group. It has a role as a local anaesthetic. It is a member of morpholines and an aromatic ether.
SMILES: CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C
The molecule is an N-arylpiperazine in which the aryl group is specified as 2-[(2,4-dimethylphenyl)sulfanyl]phenyl. Used (as its hydrobromide salt) for treatment of major depressive disorder. It has a role as an antidepressant, an anxiolytic drug, a serotonergic agonist and a serotonergic antagonist. It is a N-arylpiperazine and an aryl sulfide. It is a conjugate base of a vortioxetine(1+).
SMILES: CC1=CC=C(CC1)C(C)C
The molecule is one of three isomeric monoterpenes differing in the positions of their two double bonds (beta- and gamma-terpinene being the others). In alpha-terpinene the double bonds are at the 1- and 3-positions of the p-menthane skeleton. It has a role as a volatile oil component and a plant metabolite. It is a monoterpene and a cyclohexadiene.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O
The molecule is a purine 2'-deoxyribonucleoside 5'-monophosphate having guanine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-monophosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a 2'-deoxyguanosine 5'-monophosphate(2-). It is an enantiomer of a 9-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)guanine. It is a tautomer of a 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])[O-]
The molecule is a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphate.
SMILES: CC(=O)C1=CC(=C(C(=C1)OC)OC(=O)C)OC
The molecule is a phenyl acetate obtained by the formal condensation of the phenolic group of acetosyringone with acetic acid. It is a member of acetophenones, a dimethoxybenzene and a member of phenyl acetates. It derives from an acetosyringone.
SMILES: CCCCCCCC(C)O
The molecule is a secondary alcohol that is nonane substituted by a hydroxy group at position 2. It has a role as a volatile oil component, a pheromone and a plant metabolite. It derives from a hydride of a nonane.
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C
The molecule is a 20-oxo steroid that is pregnenolone carrying an additional hydroxy substituent at the 7alpha-position. It has a role as a rat metabolite, a marine metabolite, a nootropic agent and a dopaminergic agent. It is a 20-oxo steroid, a 3beta-hydroxy-Delta(5)-steroid, a C21-steroid and a 7alpha-hydroxy steroid. It derives from a pregnenolone.
SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N)O
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-threonine. It derives from a L-tryptophan and a L-threonine.
SMILES: C1=C(NC=[NH+]1)CC(C(=O)[O-])[NH3+]
The molecule is an alpha-amino-acid cation. It is a conjugate base of a histidinium(2+). It is a conjugate acid of a histidine.
SMILES: CC1=C([C@]2(CCC(=O)C([C@@H]2CC1=O)(C)C)C)CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C
The molecule is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as an antibacterial agent and a plant metabolite. It is a cyclic terpene ketone, a triterpenoid, a secondary alcohol and a member of octahydronaphthalenes.
SMILES: CC[C@H](C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=C(O2)C(C)(C)O
The molecule is a furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 2-methylbutanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and a tertiary alcohol.
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)C4=CCCC=C4)O
The molecule is a 2-enoyl-CoA. It derives from a cyclohexa-1,5-diene-1-carboxylic acid and a coenzyme A. It is a conjugate acid of a cyclohexa-1,5-diene-1-carbonyl-CoA(4-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)O)O)NC(=O)C)O
The molecule is an amino trisaccharide composed of 2-acetamido-4-O-sulfo-beta-D-galactopyranosyl, 2-acetamido-beta-D-glucopyranosyl, and alpha-D-mannopyranose residues coupled in sequence by (1->4) and (1->2) glycosidic bonds. It is an oligosaccharide sulfate, an amino trisaccharide and a member of acetamides.