blc-org/A-secret-data-repo huggingface dataset:
Molecule SMILES: CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1
Description: The molecule is a member of the class of sulfamides that is sulfamide in which the hydrogens attached to one of the nitrogens are replaced by methyl groups, while those attached to the other nitrogen are replaced by a phenyl and a [dichloro(fluoro)methyl]sulfanediyl group. A fungicide introduced in 1965 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. It has a role as an acaricide and an antifungal agrochemical. It is a member of sulfamides, an organofluorine compound, an organochlorine compound and a phenylsulfamide fungicide. It derives from a sulfamide.
Molecule SMILES: CO/N=C(\C([O-])=N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(=N)[nH]1
Description: The molecule is the monocarboxylic acid anion formed by deprotonating ceftizoxime at the carboxyl oxygen. It is a conjugate base of a ceftizoxime.
Molecule SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
Description: The molecule is a steroid glucuronide anion that is the conjugate base of epitestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It derives from an epitestosterone. It is a conjugate base of an epitestosterone 17-O-(beta-D-glucuronide).
Molecule SMILES: CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O
Description: The molecule is an organic heterotricyclic compound that is 2H,5H-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4(3H)-dione 6,6-dioxide substituted at positions 3 and 5 by pyridin-2-yl and methyl groups respectively. A prodrug of piroxicam, it is used for the relief of pain and inflammation in musculoskeletal disorders such as rheumatoid arthritis and osteoarthritis. It has a role as a prodrug, a non-steroidal anti-inflammatory drug, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic, a platelet aggregation inhibitor and a hepatotoxic agent. It is a member of pyridines and an organic heterotricyclic compound. It derives from a piroxicam.
Molecule SMILES: CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC
Description: The molecule is a phosphatidylcholine 13:0 in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. It derives from a heptanoic acid and a hexanoic acid.
Molecule SMILES: CCCCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O
Description: The molecule is a HETE that is (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoic acid bearing a hydroxy substituent at position 15. It has a role as a mouse metabolite. It derives from an icosa-5,8,11,13-tetraenoic acid. It is a conjugate acid of a (5Z,8Z,11Z,13E)-15-HETE(1-).
Molecule SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC([O-])=N[C@@H](CCCCN)C(O)=N[C@H](C)C([O-])=N[C@H](C)C(=O)O)C(=O)O)[C@H]1N=C(C)[O-]
Description: The molecule is the ion of overall charge -3 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine.
Molecule SMILES: O=C(O)[C@@H]1CCCNC1
Description: The molecule is the (R)-enantiopmer of nipecotic acid. It is an enantiomer of a (S)-nipecotic acid. It is a tautomer of a (R)-nipecotic acid zwitterion.
Molecule SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)C[C@H](O)[C@@H]2C1=CC(=O)OC1
Description: The molecule is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 16beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a hydride of a 5beta-cardanolide.
Molecule SMILES: CCC/C=C1\OC(=O)c2ccccc21
Description: The molecule is a gamma-lactone that is phthalide substituted by a butylidene group at position 3. Isolated from Ligusticum porteri, it exhibits hypoglycemic activity. It has a role as a metabolite, a hypoglycemic agent and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of 2-benzofurans and a gamma-lactone. It derives from a 2-benzofuran-1(3H)-one.
Molecule SMILES: C[C@@H](O)CCCCC/C=C/C(=O)O
Description: The molecule is an (omega-1)-hydroxy fatty acid that is trans-2-decenoic acid in which the hydrogen at the 9-pro-R position is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
Molecule SMILES: O=CN(O)CCCP(=O)(O)O
Description: The molecule is propylphosphonic acid in which one of the hydrogens at position 3 is substituted by a formyl(hydroxy)amino group. An antibiotic obtained from Streptomyces lavendulae, it specifically inhibits DXP reductoisomerase (EC 1.1.1.267), a key enzyme in the non-mevalonate pathway of isoprenoid biosynthesis. It has a role as an antimicrobial agent, an EC 1.1.1.267 (1-deoxy-D-xylulose-5-phosphate reductoisomerase) inhibitor and a bacterial metabolite. It is a member of phosphonic acids and a hydroxamic acid.
Molecule SMILES: C=C(CC/C=C\C=C\CC(C)CC(=O)CC(O)CN=C(O)CC(C)OC(=N)O)CC(C)C/C(C)=C/C(=O)O
Description: The molecule is a fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a carbamate ester, a fatty acid derivative, a monocarboxylic acid and a monocarboxylic acid amide.
Molecule SMILES: N[C@@H](Cc1cccc(F)c1)C(=O)O
Description: The molecule is a phenylalanine derivative that is L-phenylalanine in which the hydrogen at position 3 on the benzene ring is replaced by a fluoro group. It is a L-phenylalanine derivative, a non-proteinogenic L-alpha-amino acid and a member of monofluorobenzenes.
Molecule SMILES: COc1cc(O)cc(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)CC/C=C(\C)CCC=C(C)C)c1O
Description: The molecule is a 2-methoxy-6-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-nonaprenyl. It is a 2-methoxy-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC
Description: The molecule is a straight-chain alkane comprising of 26 carbon atoms. It has a role as a volatile oil component and a plant metabolite.
Molecule SMILES: C[C@@H](O)CCCCCCC(=O)O
Description: The molecule is an (omega-1)-hydroxy fatty acid that is nonanoic acid in which the 8-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a nonanoic acid.
Molecule SMILES: CCCC/C=C/CCCCCCCCCCCC(=O)O
Description: The molecule is an octadecenoic acid with a trans-double bond at position C-13. It has a role as a human metabolite. It is a fatty acid 18:1 and an octadecenoic acid.
Molecule SMILES: C=CC[S@](=O)C[C@H](N)C(=O)O
Description: The molecule is an L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by an (S)-allylsulfinyl group. It has a role as a plant metabolite, an antioxidant, a cardioprotective agent, a neuroprotective agent and an antimicrobial agent. It is a non-proteinogenic alpha-amino acid, a L-cysteine derivative, a L-alanine derivative, a sulfoxide and an olefinic compound. It is a tautomer of an alliin zwitterion.
Molecule SMILES: O=c1c(-c2ccc([O-])cc2O)coc2cc(O)cc(O)c12
Description: The molecule is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2'-hydroxygenistein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2'-hydroxygenistein.
Molecule SMILES: CC(O)=N[C@@H]1[C@@H](O)[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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4N=C(C)O)[C@@H](O)[C@H](O[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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4N=C(C)O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]1O
Description: The molecule is an amino oligosaccharide that is a tetradecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.
Molecule SMILES: N=C(O)CCC([NH3+])C(=O)O
Description: The molecule is an alpha-amino-acid cation that is the conjugate acid of glutamine, arising from protonation of the amino group. It is a conjugate acid of a glutamine.
Molecule SMILES: O=C(O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)O
Description: The molecule is an N-acyl-L-tyrosine obtained by replaceing one of the amino hydrogens with a sulfo group. It derives from a sulfamic acid.
Molecule SMILES: COc1c(C(C)C)ccc2c1CCC1C(C)=C(C(=O)O)CCC21C
Description: The molecule is a tricyclic diterpenoid with formula C21H28O3, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a monomethoxybenzene and an alpha,beta-unsaturated monocarboxylic acid.
Molecule SMILES: Nc1ccccc1C(=O)O
Description: The molecule is an aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system. It has a role as a water-soluble vitamin, a mouse metabolite and a human metabolite. It is a conjugate acid of an anthranilate.
Molecule SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)ccc2O1
Description: The molecule is a tocotrienol that is chroman-6-ol substituted by a methyl group at position 2 and a farnesyl group at position 2. It has a role as a plant metabolite.
Molecule SMILES: O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
Description: The molecule is a myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 4, 5 and 6 as well as a diphospho group at position 3. It derives from a myo-inositol. It is a conjugate acid of a 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate(13-).
Molecule SMILES: CC(C)(N)C(=O)O
Description: The molecule is a rare, non-protein amino acid and end-product of pyrimidine metabolism, excreted in urine and found in some antibiotics of fungal origin. With the exception of a few bacteria, it is non-metabolisable, and therefore used in bioassays. It derives from a propionic acid and an isobutyric acid.
Molecule SMILES: O=C(O)CC(O)=Nc1ccc(Cl)c(Cl)c1
Description: The molecule is a dicarboxylic acid monoamide that is the mono-(3,4-dichloroanilide) of malonic acid. It is a monocarboxylic acid, a dicarboxylic acid monoamide and a dichlorobenzene. It derives from a malonamic acid. It is a conjugate acid of a N-(3,4-dichlorophenyl)malonamate.
Molecule SMILES: CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Description: The molecule is the pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of beta-amyrin. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a beta-amyrin.
Molecule SMILES: C[C@H]1C[C@@]1(N)C(=O)O
Description: The molecule is a non-proteinogenic alpha-amino acid that is 1-aminocyclopropanecarboxylic acid carrying an additional methyl substituent at position 2 on the cyclopropane ring. It is a member of cyclopropanes and a non-proteinogenic alpha-amino acid.
Molecule SMILES: CCCCCCCCCCCC(=O)[O-]
Description: The molecule is a medium-chain fatty acid anion that is the conjugate base of dodecanoic acid (lauric acid); major species at pH 7.3. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a straight-chain saturated fatty acid anion, a medium-chain fatty acid anion, a fatty acid anion 12:0 and an omega-methyl fatty acid anion. It is a conjugate base of a dodecanoic acid.
Molecule SMILES: CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1)n1cncn1
Description: The molecule is a member of the class of triazoles that is 1,2,4-triazole which is substituted at position 1 by a 1-(p-chlorophenyl)-3-hydroxy-4,4-dimethylpent-1-en-2-yl group. It is a member of monochlorobenzenes, a secondary alcohol and a member of triazoles.
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
Description: The molecule is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.
Molecule SMILES: CNCCc1c[nH]c2cccc(OP(=O)(O)O)c12
Description: The molecule is a tryptamine alkaloid that is N-methyltryptamine carrying an additional phosphoryloxy substituent at position 4. It has a role as a hallucinogen and a fungal metabolite. It is an organic phosphate, a tryptamine alkaloid and a secondary amino compound. It derives from a tryptamine. It is a conjugate acid of a baeocystin(1-).
Molecule SMILES: Cc1ccc(S(=O)(=O)OCCC2CC(C)(C)OC2=O)cc1
Description: The molecule is a butan-4-olide having a 2-(tosyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a tosylate ester.
Molecule SMILES: COc1cc(O)c2c(=O)c3c(O)cc(C)cc3oc2c1
Description: The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 8, a methoxy group at position 3 and a methyl group at position 6. It has been isolated from Microdiplodia species. It has a role as a metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
Molecule SMILES: CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC([O-])=NCC(=O)O)OO
Description: The molecule is a monocarboxylic acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine.
Molecule SMILES: COc1ccc(-c2coc3cc(O)ccc3c2=O)c(O)c1
Description: The molecule is a member of the class of 4'-methoxyisoflavones that is formononetin with a hydroxy group at the 2'position. It has a role as an anti-inflammatory agent. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from a formononetin. It is a conjugate acid of a 2'-hydroxyformononetin(1-).
Molecule SMILES: CCCCCOC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O
Description: The molecule is a galactoglycerolipid that consists of 3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol in which the glycerol portion is alkylated at position 1 by a pentyl group.
Molecule SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O
Description: The molecule is an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre. It has a role as an epitope.
Molecule SMILES: C/C=C\c1cc(OC)c(OC)cc1OC
Description: The molecule is a phenylpropanoid that is benzene substituted by methoxy groups at positions 1, 2 and 4 and a propen-1-yl group at position 5. It has been isolated from Acorus. It has a role as a plant metabolite. It is a phenylpropanoid and a member of methoxybenzenes.
Molecule SMILES: O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
Description: The molecule is a nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinopyranose. It is a conjugate base of an UDP-beta-L-arabinopyranose.
Molecule SMILES: C=C1/C(=C\C=C2/CCC[C@]3(COC(C)=O)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Description: The molecule is a hydroxycalciol that is calcitriol with an acetoxy group at C-18. It has a role as a metabolite. It is a triol, a member of D3 vitamins and a hydroxycalciol. It derives from a calcitriol.
Molecule SMILES: COc1cc([C@@H](O)[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC
Description: The molecule is a member of benzodioxoles, an aromatic ether, a gamma-lactone, a member of benzyl alcohols and a secondary alcohol. It derives from a gamma-butyrolactone.
Molecule SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC(=O)O
Description: The molecule is an O-acyl-L-carnitine in which the acyl group is specified as hexadecanedioyl. It is an O-(15-carboxypentadecanoyl)carnitine and an O-acyl-L-carnitine. It is a conjugate acid of an O-hexadecanedioyl-L-carnitine(1-).
Molecule SMILES: [N-]=[N+]=NCCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO[C@H]5O[C@H](CO[C@H]6O[C@H](CO[C@H]7O[C@H](CO)[C@@H](O)[C@@H]7O)[C@@H](O[C@H]7O[C@H](CO[C@H]8O[C@H](CO)[C@@H](O)[C@@H]8O)[C@@H](O)[C@@H]7O)[C@@H]6O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Description: The molecule is an oligosaccharide derivative that consists of the dodecasaccharide alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man linked at the reducing end glycosidically to a 6-azidohexyl group. It is an oligosaccharide derivative, a glycoside and an azide. It contains an alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man-yl group.
Molecule SMILES: CC(O)=N[C@@H]1[C@@H](O)[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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O7)[C@H]6O)[C@H](O)[C@H]5N=C(C)O)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5N=C(C)O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@H]1O
Description: The molecule is an amino oligosaccharide that is a branched dodecasaccharide derivative comprising N-acetylneuraminic acid, D-galactose, N-acetyl-D-glucosamine and D-mannoseD residues linked as shown. It constitutes the N-glycan moiety in human thyroglobulin. It is an amino oligosaccharide, a N-glycan derivative and a glucosamine oligosaccharide.
Molecule SMILES: CCCCCCCCCCCCCC(=O)[O-]
Description: The molecule is a long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 14:0, a 2-saturated fatty acid anion, an omega-methyl fatty acid anion and a 2,3-saturated fatty acid(1-). It is a conjugate base of a tetradecanoic acid.
Molecule SMILES: O=C(O)C=C(CC(=O)O)C(=O)O
Description: The molecule is a tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3. It is a conjugate acid of an aconitate(3-).
Molecule SMILES: CN=C(O)Oc1cc(C)c(C)c(C)c1
Description: The molecule is a carbamate ester that consists of 3,4,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb. It has a role as an agrochemical and an insecticide. It derives from a 3,4,5-trimethylphenol.
Molecule SMILES: CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCC
Description: The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with octanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid, a polyacyl alpha,alpha-trehalose derivative and an octanoate ester. It derives from an alpha,alpha-trehalose.
Molecule SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@H](CO)[C@@H](O)[C@@H]1O
Description: The molecule is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp.
Molecule SMILES: CC(O)=NC1C(OP(=O)(O)O)OC(CO)C(O)C1O
Description: The molecule is a hexosamine phosphate having the phospho group at the 1-position. It is a conjugate acid of a N-acetyl-D-hexosamine 1-phosphate(2-).
Molecule SMILES: CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
Description: The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of butan-1-ol. It is a carboxylic ester, an organofluorine compound, a member of pyridines and an aromatic ether. It derives from a 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid and a butan-1-ol.
Molecule SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
Description: The molecule is a member of phytosterols, an ergostanoid, a 9xi-episterol and a Delta(7)-sterol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.
Molecule SMILES: O=C(O)/C=C/c1c[nH]c2ccccc12
Description: The molecule is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by an indol-3-yl group. It is an alpha,beta-unsaturated monocarboxylic acid and a member of indoles. It derives from an acrylic acid. It is a conjugate acid of an (E)-3-(indol-3-yl)acrylate(1-).
Molecule SMILES: CNCCOP(=O)(O)O
Description: The molecule is the O-phospho derivative of N-methylethanolamine. It derives from a N-methylethanolamine. It is a conjugate acid of a N-methylethanolaminium phosphate(1-).
Molecule SMILES: CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
Description: The molecule is the maleic acid salt of carbinoxamine. An ethanolamine-type antihistamine, used for treating hay fever, as well as mild cases of Parkinson's disease. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antiparkinson drug. It contains a carbinoxamine.
Molecule SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12
Description: The molecule is a steroid glucosiduronic acid that is calcidiol in which the hydroxy hydrogen at position 25 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of D3 vitamins and a steroid glucosiduronic acid. It derives from a calcidiol. It is a conjugate acid of a calcidiol 25-O-(beta-D-glucuronate).