jablonkagroup/chebi_20 huggingface dataset:
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]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O
The molecule is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. It has been isolated from Vicia faba and Lotus edulis. It has a role as a plant metabolite. It is a quercetin O-glycoside, an alpha-L-rhamnoside, a beta-D-galactoside and a trihydroxyflavone.
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)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O
The molecule is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)[O-]
The molecule is a flavonoid oxoanion that is the conjugate base of formononetin, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a formononetin.
SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
The molecule is a cholanic acid conjugate anion. It has a role as a human metabolite. It is a conjugate base of a taurolithocholic acid.
SMILES: COC1=CC(=C2C(=C1)C=C3C[C@H](OC(=O)C3=C2O)CC(=O)OC)O
The molecule is a naphthopyran that is 3,4-dihydro-naphtho[2,3-c]pyran-1-one which is sustituted by a 2-methoxy-2-oxoethyl group at position 3, a methoxy group at position 7, and hydroxy groups at positions 9 and 10 (the 3S enantiomer). It is produced by the fungus Paecilomyces variotii, isolated from the larvae of the mountain pine beetle Dendroctonus ponderosae. The biological precursor of viriditoxin. It has a role as a fungal metabolite. It is a heptaketide, a member of phenols, a methyl ester, a delta-lactone and a naphtho-alpha-pyrone.
SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O
The molecule is a flavone C-glycoside that consists of chrysoeriol carrying alpha-L-arabinosyl and beta-L-arabinosyl groups at positions 6 and 8 respectively It has a role as a plant metabolite. It is a trihydroxyflavone, a polyphenol, a monomethoxyflavone and a flavone C-glycoside. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone.
SMILES: C[NH+]1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4.CS(=O)(=O)[O-]
The molecule is the methanesulfonate salt of benzatropine. An acetylcholine receptor antagonist, it is used in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments. It has a role as an antiparkinson drug, a parasympatholytic and an anticoronaviral agent. It contains a benzatropine.
SMILES: C1C=C(OC1=O)CC(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid. It has a role as a bacterial metabolite. It is a conjugate base of a 5-oxo-4,5-dihydro-2-furylacetic acid.
SMILES: C1=CC=C(C(=C1)C=O)C=O
The molecule is a dialdehyde in which two formyl groups are attached to adjacent carbon centres on a benzene ring. It has a role as an epitope. It is a dialdehyde and a member of benzaldehydes.
SMILES: CCCCCC1=C(C(=CC(=C1OC2=CC(=CC3=C2C(=O)OC3(CCCC)O)OC)O)O)C(=O)O
The molecule is a member of the class of 2-benzofurans that is 3-butyl-3-hydroxy-2-benzofuran-1(3H)-one substituted by a 3-carboxy-4,6-dihydroxy-2-pentylphenoxy group and a methoxy group at positions 4 and 6, respectively. It is a metabolite isolated from the Sumatran lichen, Stereocaulon halei. It has a role as a radical scavenger and a lichen metabolite. It is an aromatic ether, a member of phenols, a member of benzoic acids and a member of 2-benzofurans.
SMILES: CC(C)(CO)C(C(=O)NCCC(=O)[O-])O
The molecule is a monocarboxylic acid anion that is the conjugate base of pantothenic acid, obtained by deprotonation of the carboxy group. It has a role as an algal metabolite. It is a conjugate base of a pantothenic acid.
SMILES: CCCCOC(=O)CCCCCCCC=C
The molecule is a fatty acid ester obtained by the formal condensation of butan-1-ol with caproleic acid. It has a role as a metabolite. It is a fatty acid ester and an olefinic compound. It derives from a dec-9-enoic acid and a butan-1-ol.
SMILES: C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O.Cl
The molecule is a hydrochloride that is the monohydrochloride salt of benserazide. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide hydrochloride has no antiparkinson actions when given alone. It has a role as an antiparkinson drug, an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor and a dopaminergic agent. It contains a benserazide(1+).
SMILES: C(=C\\N)\\C(=O)OO
The molecule is the peracid of (Z)-3-aminoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and an enamine. It derives from an acrylic acid.
SMILES: C1CCC(CC1)NCCS(=O)(=O)O
The molecule is an alkanesulfonic acid that is cyclohexanamine in which one of the amino hydrogens is substituted by a 2-sulfoethyl group. It is used as a buffer (pH range of 8.6-10.0) for studying pH-dependent processes in enzymology. It has a role as a Good's buffer substance. It is an alkanesulfonic acid and a secondary aliphatic amine.
SMILES: C[C@H]1CCCCC[C@@H](C(=O)[C@@H](CC(=O)O1)O)O
The molecule is a hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1a. It has a role as a metabolite. It is a hexaketide, a secondary alpha-hydroxy ketone and a macrolide.
SMILES: CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]
The molecule is an aryl dialkyl phosphate where both the alkyl groups are ethyl and the aryl group is 4-nitrophenyl. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a mouse metabolite. It is an aryl dialkyl phosphate and an organophosphate insecticide.
SMILES: C([C@H]([C@H](C(=O)CC(=O)[O-])O)O)O
The molecule is the conjugate base of 3-dehydro-2-deoxy-D-gluconic acid; major species at pH 7.3. It is a conjugate base of a 3-dehydro-2-deoxy-D-gluconic acid.
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]([C@H]([C@H]2O)OP(=O)([O-])[O-])O)O)O)CO)O)O
The molecule is dianion of 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate arising from deptonation of both OH groups of the phosphate. It is a conjugate base of a 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate.
SMILES: C/C(=C\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\CCCC(O)(C)C)/C)/C)/C)\\C)\\C)/CCCC(O)(C)C
The molecule is a carotenol having the structure of 1,1',2,2'-tetrahydro-psi,psi-carotene with hydroxy functions at the 1 and 1' positions. It is a carotenol, a tertiary alcohol and a diol.
SMILES: CCCCCCC/C=C/C(=O)O
The molecule is a 2-decenoic acid having its double bond in the trans configuration. It is an intermediate metabolite in the fatty acid synthesis. It has a role as a human metabolite. It is a conjugate acid of a (2E)-decenoate.
SMILES: CC[C@@H](C)[C@@H](C(=O)O)N
The molecule is an optically active form of alloisoleucine having L-(2S,3R)-configuration. It has a role as a human metabolite. It is a non-proteinogenic L-alpha-amino acid and an alloisoleucine. It is an enantiomer of a D-alloisoleucine. It is a tautomer of a L-alloisoleucine zwitterion.
SMILES: CC[C@@H](C(=O)N)N1CCCC1=O
The molecule is a pyrrolidinone and carboxamide that is N-methylpyrrolidin-2-one in which one of the methyl hydrogens is replaced by an aminocarbonyl group, while another is replaced by an ethyl group (the S enantiomer). An anticonvulsant, it is used for the treatment of epilepsy in both human and veterinary medicine. It has a role as an anticonvulsant, an environmental contaminant and a xenobiotic.
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])[O-]
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-myristoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphate.
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)CCCCCCCCCCC(=O)[O-])O
The molecule is an acyl-CoA oxoanion that is the pentaanion of dodecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of a dodecanedioyl-CoA.
SMILES: C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)[O-])CO)O)O)O)(CO)O
The molecule is an organic anion that is the major structure of apiin at pH 7.3. It is a conjugate base of an apiin.
SMILES: CC[NH+](CC)CCOC(=O)C1(CCCCC1)C2CCCCC2.[Cl-]
The molecule is the hydrochloride salt of dicyclomine. An anticholinergic, it is used to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has a role as an antispasmodic drug and a muscarinic antagonist. It contains a dicyclomine.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)O)O)O)O)O
The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, alpha-L-arabinopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is a member of acetamides and an amino trisaccharide.
SMILES: [SH3+]
The molecule is a sulfur hydride, a sulfonium compound and an onium cation. It is a conjugate acid of a hydrogen sulfide.
SMILES: C1CC(=O)[C@@H]([C@H]1CC(=O)[O-])C/C=C\\CCO
The molecule is a 5-oxo monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a jasmonate(1-). It is a conjugate base of a 12-hydroxyjasmonic acid.
SMILES: CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)(C(=O)O)O)O
The molecule is a member of the class of neuraminic acids that is N-acetylneuraminic acid in which the hydroxy group at position 9 has been glycosylated by a beta-D-galactopyranosyl group. It is a member of neuraminic acids and a beta-D-galactoside. It derives from a N-acetylneuraminic acid.
SMILES: CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C
The molecule is a piperidinecarboxamide obtained by formal condensation of the carboxy group of N-butylpipecolic acid with the amino group of 2,6-dimethylaniline. It is a piperidinecarboxamide, an aromatic amide and a tertiary amino compound. It is a conjugate base of a 1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium.
SMILES: CC(=O)C1=NCCC1
The molecule is a pyrroline that is 1-pyrroline in which the hydrogen at position 2 is replaced by an acetyl group. It is an aroma and flavour compound present in jasmine rice and basmati rice. It is responsible for the 'popcorn' aroma in a large variety of cereal and food products. It is one of the key odourants of the crust of bread and considered to be responsible for the cracker-like odour properties. In bread, it is primarily generated during baking but amounts are influenced by ingredient composition and fermentation conditions. It has a role as a metabolite, a flavouring agent and a Maillard reaction product. It is a methyl ketone, a pyrroline and an acylimine.
SMILES: C[C@@H]1C(=O)C(=O)C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O
The molecule is a dTDP-sugar having 3,4-didehydro-2,6-dideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose(2-).
SMILES: C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)C(=O)O.Cl
The molecule is a hydrochloride salt obtained by reaction of carmoxirole with one equivalent of hydrochloric acid. Selective, peripherally acting dopamine D2 receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo. It has a role as a dopamine agonist, an antihypertensive agent and a platelet aggregation inhibitor. It contains a carmoxirole(1+).
SMILES: C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)OC(=O)/C=C/C8=CC=CC=C8)OC(=O)C)O
The molecule is a steroid saponin isolated from Ornithogalum saundersiae and Galtonia candicans and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester and a cinnamate ester. It derives from a trans-cinnamic acid.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCCCC)[O-])[O-]
The molecule is a cardiolipin 72:4(2-) that is the dianion formed from tetraoleoyl cardiolipin by loss of an electron from each of the phospho groups; major species at pH 7.3. It is a conjugate base of a tetraoleyl cardiolipin.
SMILES: C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)CCC(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O
The molecule 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, a macrocycle and a secondary alpha-hydroxy ketone.
SMILES: CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)O)N
The molecule is a tripeptide formed from L-valine, L-tyrosine and L-valine residues joined in sequence. It has a role as a metabolite.
SMILES: CC(=C)[C@H]1C[C@H]2[C@@H](C[C@]1(C)C=C)OC(=O)C2=C
The molecule is a sesquiterpene lactone that is hexahydro-1-benzofuran-2(3H)-one substituted by a methyl group at position 6, methylene group at position 3, isopropenyl group at position 5 and a vinyl group at position 6. Isolated from Inula helenium and Rudbeckia laciniata, it exhibits antiproliferative activity. It has a role as a metabolite and an antineoplastic agent.
SMILES: CC(=CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)N)C
The molecule is an L-tyrosine derivative in which the phenolic hydrogen is replaced by a dimethylallyl group. It is a tautomer of a 4-O-dimethylallyl-L-tyrosine zwitterion.
SMILES: C1=CC(=CC=C1/C=C/C(=O)O)O
The molecule is a coumaric acid in which the hydroxy substituent is located at C-4 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 4-coumarate.
SMILES: CCCC1=CC(=C(C=C1)OC2=CC(=CC(=C2O)OC)C(CC)O)OC
The molecule is a member of the class of phenols that is phenol substitutedpby a methoxy group at position 2, a 1-hydroxypropyl group at position 4 and a 2-methoxy-4-propylphenoxy group at position 6 respectively. It is a phenylpropanoid, a secondary alcohol and a member of guaiacols.
SMILES: CC(=CCC1=C(C(=CC(=C1)C(=O)O)O)O)C
The molecule is benzoic acid substituted with hydroxy groups at C-3 and -4 and with a polyprenyl chain of unspecified length at C-5. It is a conjugate acid of a 3,4-dihydroxy-5-polyprenylbenzoate.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3CCC(=O)C4
The molecule is a 3-oxo steroid that is estr-5(10)-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 17. It is a 3-oxo steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.
SMILES: CC1=NCCC2=C1NC3=C2C=CC(=C3)OC
The molecule is a harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7 and has been reduced across the 3,4 bond. It has a role as a oneirogen. It derives from a hydride of a harman.
SMILES: C([C@H](COP(=O)(O)O)O)O
The molecule is an sn-glycerol 3-phosphate having unsubstituted hydroxy groups. It has a role as a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glycerol 1-phosphate and a member of sn-glycerol 3-phosphates. It derives from a glycerol. It is a conjugate acid of a sn-glycerol 3-phosphate(2-). It is an enantiomer of a sn-glycerol 1-phosphate.
SMILES: CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C5=C(C=C4O)O[C@H](C5)C(=C)C)O)C
The molecule 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 a role as a metabolite and a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.
SMILES: C1=CC=NC(=C1)C(=O)O
The molecule is a pyridinemonocarboxylic acid in which the carboxy group is located at position 2. It is an intermediate in the metabolism of tryptophan. It has a role as a MALDI matrix material and a human metabolite. It is a conjugate acid of a picolinate.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
The molecule is a chondroitin sulfate in which the site of sulfation is carbon 6 of the N-acetylgalactosamine (GalNAc) sugar. It is a conjugate acid of a chondroitin 6'-sulfate anion.
SMILES: CC1=C2C=CC=C(C2=C(C3=C1C=C4C=C(C(=C(C4=C3O)[O-])C(=O)N)O)O)O
The molecule is a phenolate anion that is the conjugate base of 6-methylpretetramide, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 6-methylpretetramide.
SMILES: CCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
SMILES: CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCC(=O)O)O)O
The molecule is a prostanoid that is prostaglandin F2alpha which is lacking two methylenes in the carboxyalkyl chain and in which the hydroxy group at position 15 has been oxidised to the corresponding ketone. It has a role as a metabolite. It is a prostanoid, an oxo monocarboxylic acid, an enone and a secondary alcohol.
SMILES: CCCCCCCCCCCCCCCCCC[C@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O
The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S)-2,4-dimethyldocos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
SMILES: C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O
The molecule is a beta-D-glucoside, a furonaphthodioxole and an organic heterotetracyclic compound. It has a role as an antineoplastic agent and a DNA synthesis inhibitor. It derives from a podophyllotoxin and a 4'-demethylepipodophyllotoxin.
SMILES: CC1=C(N(C2=NC(=NC(=O)C2=N1)N)C[C@@H]([C@@H]([C@@H](CO)O)O)O)C
The molecule is a member of the family of pteridines that is 2-amino-6,7-dimethyl-4-oxo-4,8-dihydropteridine in which the hydrogen at position 8 is replaced by a D-ribityl group. It derives from a ribitol.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CC/C=C\\CCCC(=O)O
The molecule is an octadecatetraenoic acid having four double bonds located at positions 5, 9, 12 and 15 (the all-cis-isomer). It has a role as an algal metabolite and a plant metabolite.
SMILES: C1C(C=CC=C1C(=O)O)N
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is cyclohexa-1,3-diene-1-carboxylic acid carrying an amino group at position 5. It is a gamma-amino acid and an alpha,beta-unsaturated monocarboxylic acid.
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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[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)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)NC(=O)C)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O
The molecule is a branched amino heptasaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by (1->3)-linkages with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino decasaccharide.
SMILES: C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CSC([N-]2)[C@H]3CSC(=N3)C4=CC=CC=C4O)O)C(=O)O.[Fe]
The molecule is an iron coordination entity consisting of iron(III) coordinated as a 1:1 complex by three nitrogen electron pairs and three negatively charged oxygen atoms of yersiniabactin with a distorted octahedral coordination. It has a role as a bacterial metabolite and a virulence factor. It contains an iron(3+) and a yersiniabactin(1-).
SMILES: COCC(=O)O
The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a methoxy group. It has a role as a human xenobiotic metabolite, an apoptosis inducer, a mutagen and an antineoplastic agent. It is a monocarboxylic acid and an ether. It derives from an acetic acid. It is a conjugate acid of a methoxyacetate.
SMILES: C1[C@H]([C@@H]([C@H](C1=O)C/C=C\\CCCC(=O)O)/C=C/[C@H](CCCCCO)O)O
The molecule is a prostaglandin E derivative that is prostaglandin E2 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It is a prostaglandins E, a secondary allylic alcohol, a primary alcohol and a triol. It derives from a prostaglandin E2. It is a conjugate acid of a 20-hydroxyprostaglandin E2(1-).
SMILES: C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C
The molecule is a daphnane-type orthoester diterpene with potential cholesterol-lowering activity, found exclusively in plants of the family Thymelaeaceae. It is a diterpene alkaloid, an ortho ester, an epoxide and a tertiary alpha-hydroxy ketone. It derives from a daphnane.
SMILES: C1=CC(=CC(=C1)C(F)(F)F)/C=C/C(=O)O
The molecule is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the meta-position. It is a member of cinnamic acids, a member of styrenes and a member of (trifluoromethyl)benzenes. It derives from a trans-cinnamic acid.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32
The molecule is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#28 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#28 and a (3R,15R)-3,15-dihydroxypalmitic acid.