mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CC=C[C@@]23[C@@]1([C@H]([C@@H]([C@H](O2)O)C)C(=O)CC3)C</smiles> is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava, and has been shown to exhibit neuroprotective activity. It has a role as a neuroprotective agent and a coral metabolite. It is a cyclic ether, an organic heterotricyclic compound, a cyclic ketone, a secondary alcohol and a sesquiterpenoid.
The molecule <smiles>CC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1</smiles> is 1,2-bis(4-hydroxyphenyl)propan-2-ol. It has the role of mouse metabolite. It is also related to or classified as phenols . It is also related to or classified as secondary alcohol .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CC5=CC6=C(C=C5)OCO6</smiles> is N-[(5S,6R,9R)-8-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@]4([H])CCC5=C(C(=O)OC5)[C@@]4(C)[C@H](O)C[C@]3([H])[C@@]1(C)CCC[C@@]2(C)CO</smiles> is A scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as primary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as terpene lactone, organic heteropentacyclic compound, scalarane sesterterpenoid.
The molecule <smiles>C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is A three-membered deoxy oligosaccharide which has a 6-deoxy-N-acetyl-D-glucosamine unit at the reducing end with an alpha-D-galactosyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide, deoxy oligosaccharide derivative.
The molecule <smiles>C/C(=N\\N=C(N)N)/C=N/N=C(N)N.Cl.Cl</smiles> is a hydrochloride obtained by combining mitoguazone with two molar equivalents of hydrochloric acid. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor. It contains a mitoguazone(2+).
The molecule <smiles>C[C@]1([C@@H](CC(=O)O1)O)C[C@](C)(CCCCCCCC/C=C/C=C/C2=CC=CC=C2)O</smiles> is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradeca-11,13-dien-1-yl group at position 5 and a methyl group at position 5 (the 4R,5R stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a butan-4-olide and a diol.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <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](OC([C@@H]([C@H]3O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)O)CO)CO)O)O)O)O)O</smiles> is a tetrasaccharide that is lactose in which the hydroxy groups at the 2 and 2' positions have been glycosylated by alpha-L-fucosyl groups. It derives from a 2'-fucosyllactose and an alpha-L-fucose.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@]4([H])CCC5=C(C(=O)OC5)[C@@]4(C)[C@H](O)C[C@]3([H])[C@@]1(C)CCC[C@]2(C)CO</smiles> is A scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as primary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as terpene lactone, organic heteropentacyclic compound, scalarane sesterterpenoid.
The molecule <smiles>CC(=O)N[C@@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)OC1O</smiles> is A three-membered deoxy oligosaccharide which has a 2-acetamido-2,3-dideoxy-D-ribo-hexose unit at the reducing end with an alpha-D-galactosyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide, deoxy oligosaccharide derivative.
The molecule <smiles>S(OC=1C=C2OC(=C(OC)C(=O)C2=C(O)C1O)C3=CC(O)=C(O)C=C3)(O)(=O)=O</smiles> is Quercetagetin 3-methyl ether 7-O-sulfate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CC(O)CO</smiles> is the simplest member of the class of propane-1,2-diols, consisting of propane in which a hydrogen at position 1 and a hydrogen at position 2 are substituted by hydroxy groups. A colourless, viscous, hygroscopic, low-melting (-59degreeC) and high-boiling (188degreeC) liquid with low toxicity, it is used as a solvent, emulsifying agent, and antifreeze. It has the role of protic solvent. It has the role of allergen. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite.  It is also related to or classified as glycol . It is also related to or classified as propane-1,2-diols.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H](COP(=O)(O)O)[C@H]([C@H](CO)O)O)CO)O)O</smiles> is a disaccharide phosphate consisting of 2-O-(N-acetyl-beta-D-glucosaminyl)ribitol phosphorylated at O-1 of the ribitol residue; a ligand epitope of Staphylococcus aureus. It has a role as an epitope. It derives from a 4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-ribitol.
The molecule <smiles>[H][C@@]1(C[C@H](O)NC(=N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)CCCN)=C\NC(N)=O</smiles> is A cyclic peptide antibiotic produced by the actinomycete Streptomyces puniceus, used in the treatment of tuberculosis. It has the role of antitubercular agent. It is also related to or classified as heterodetic cyclic peptide, peptide antibiotic.
The molecule <smiles>NC(CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C(O)=O</smiles> is 2-(3-amino-3-carboxypropyl)-L-histidine. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-histidine derivative.
The molecule <smiles>OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@H]1O</smiles> is 2-deoxy-2-fluoro-D-galactopyranose. Its functional parent is D-galactopyranose. It is also related to or classified as 2-deoxy-2-fluorohexopyranose .
The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@]4([H])CCC5=C(C(=O)OC5)[C@@]4(C)[C@H](O)C[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is A scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as terpene lactone, organic heteropentacyclic compound, scalarane sesterterpenoid.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked beta(1->3), at the reducing end. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NS(=O)(=O)O)O)OC2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O)O</smiles> is a disaccharide consisting of L-threo-hex-4-enopyranuronose and 2-(sulfoamino)-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a 4,5-dehydro-D-glucuronic acid.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)O</smiles> is a D-galactosamine 1-phosphate in which the anomeric centre has alpha configuration. It is a tautomer of an alpha-D-galactosamine 1-phosphate zwitterion.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A linear trisaccharide consisting of three D-mannose units joined by alpha-(1->2)- and alpha-(1->6)-linkages. It is also related to or classified as mannotriose.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C</smiles> is N-[(4S,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C[C@@H](CCC(COO)=C1CC[C@@H]2C)C(C)=C</smiles> is A guaiane sesquiterpenoid that is guaia-1(10),11-diene substituted by a alpha-hydroperoxy group at position 15. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has the role of metabolite. It has the role of trypanocidal drug. It is also related to or classified as guaiane sesquiterpenoid.
The molecule <smiles>CCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1</smiles> is an organic cation that is the conjugate acid of fingolimod. It is a conjugate acid of fingolimod. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C=CC(=C2)CC=C)O)/C=C/C=O</smiles> is a lignan that consists of cinnamaldehyde substituted by a methoxy group at position 2 and a 4-allylphenolic group at position 5. Isolated from Magnolia obovata, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a lignan, a monomethoxybenzene, an enal and a member of hydroxybiphenyls. It derives from an (E)-cinnamaldehyde.
The molecule <smiles>CC(=O)N[C@@H](CCC=O)C(O)=O</smiles> is A glutamic semialdehyde that is L-glutamate 5-semialdehyde in which one of the hydrogens of the amino group has been replaced by an acetyl group. Its functional parent is L-glutamic 5-semialdehyde. It is a conjugate acid of 2-acetamido-5-oxopentanoate. It is also related to or classified as acetamides, glutamic semialdehyde.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 3-sn-phosphatidyl-L-serine compound with a palmitoyl group at the 1-position and an oleoyl group at the 2-position. It derives from a glycerol.
The molecule <smiles>CC(O)COP(O)(O)=O</smiles> is A hydroxyalkyl phosphate consisting of propane-1,2-diol having a phosphate group at the 1-position. Its functional parent is propane-1,2-diol. It is a conjugate acid of 2-hydroxypropyl phosphate(2-). It is also related to or classified as hydroxyalkyl phosphate.
The molecule <smiles>C1CCC(CC1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)NC(=O)C3=CC4=CC=CC=C4N3</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-cyclohexyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.53 muM). It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is an indolecarboxamide, a member of pyrrolidin-2-ones, an aldehyde, a secondary carboxamide and an oligopeptide.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C[C@@H](CCC(=C)[C@@]1(CC[C@@H]2C)OO)C(C)=C</smiles> is A guaiane sesquiterpenoid that is guaia-10(15),11-diene substituted by a alpha-hydroperoxy group at position 1. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has the role of metabolite. It has the role of trypanocidal drug. It is also related to or classified as peroxol . It is also related to or classified as guaiane sesquiterpenoid.
The molecule <smiles>Cl.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1</smiles> is the hydrochloride salt of 2-amino-2-[2-(4-octylphenyl) ethyl]-1,3-propanediol (fingolimod). It has the role of immunosuppressive agent. It has the role of prodrug. It has the role of sphingosine-1-phosphate receptor agonist. It is also related to or classified as hydrochloride.
The molecule <smiles>CCCCCOCCOC(=O)C</smiles> is an acetate ester that is ethyl acetate substituted by a pentyloxy group at position 2. It has a role as a metabolite. It is an acetate ester and an ether.
The molecule <smiles>C/C(=C\\C=C\\C(=C\\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)[O-])OC(=O)C)C)C)\\C)/C=C/C(C(C)(C)O)OC</smiles> is an oxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid C. It is a conjugate base of a globostellatic acid C.
The molecule <smiles>CCCCCCCCCCCCCC/C=C/C(=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](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O</smiles> is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a heptadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
The molecule <smiles>CC1CCC(CC1O)C(C)=C</smiles> is A p-menthane monoterpenoid that is the dihydro derivative of  carveol. It has the role of acaricide. It has the role of volatile oil component. It has the role of plant metabolite. Its functional parent is carveol.  It is also related to or classified as secondary alcohol . It is also related to or classified as p-menthane monoterpenoid.
The molecule <smiles>[H][C@@]12C[C@@H](CC[C@@](C)(OO)C1=CC[C@@H]2C)C(C)=C</smiles> is A guaiane sesquiterpenoid that is guaia-1,11-diene substituted by a alpha-hydroperoxy group at position 10. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has the role of metabolite. It has the role of trypanocidal drug. It is also related to or classified as peroxol . It is also related to or classified as guaiane sesquiterpenoid.
The molecule <smiles>[H]C(=O)Nc1cc(ccc1O)[C@H](O)C[NH2+][C@@H](C)Cc1ccc(OC)cc1</smiles> is an ammonium ion resulting from the protonation of the non-formylated amino group of (S,S)-formoterol. It is a conjugate acid of (S,S)-formoterol. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31</smiles> is an organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(methylamino)propylidene group at position 5. It is an active metabolite of amitriptyline. It has a role as a drug metabolite, an antidepressant, an adrenergic uptake inhibitor, an analgesic, an antineoplastic agent and an apoptosis inducer. It is an organic tricyclic compound and a secondary amine. It derives from an amitriptyline. It derives from a hydride of a dibenzo[a,d][7]annulene.
The molecule <smiles>CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O</smiles> is a morphinane alkaloid found in the opium poppy, Papaver somniferum var. album; has analgesic, anti-tussive and anti-diarrhoeal properties. It has a role as an opioid analgesic, an antitussive, an opioid receptor agonist, a prodrug, a xenobiotic, an environmental contaminant and a drug allergen. It is an organic heteropentacyclic compound and a morphinane alkaloid. It derives from a morphine. It is a conjugate base of a codeine(1+).
The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an N-acylneuraminic acid where the N-acyl group is specified as acetyl. It has the role of antioxidant. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It has the role of mouse metabolite. It has the role of bacterial metabolite. It has the role of human metabolite. It is a conjugate acid of N-acetylneuraminate. It is also related to or classified as N-acetylneuraminic acids.
The molecule <smiles>CC\\1=C(C2=C(/C1=C\\C3=CC=C(C=C3)C(C)C)C=CC(=C2)F)CC(=O)O</smiles> is a sulindac-based non-steroidal anti-inflammatory drug. It has a role as a non-steroidal anti-inflammatory drug. It derives from an acetic acid.
The molecule <smiles>C(=O)(NC=1C=C2C(C=3C(C2)=CC=CC3)=CC1)C</smiles> is the parent of the class of 2-acetamidofluorenes, being an ortho-fused polycyclic arene that consists of 9H-fluorene bearing an acetamido substituent at position 2. It is a carcinogenic and mutagenic derivative of fluorene. It has the role of mutagen. It has the role of carcinogenic agent. It has the role of epitope. It has the role of antimitotic. It is also related to or classified as 2-acetamidofluorenes.
The molecule <smiles>O=C(N[C@H]([C@H](O)[C@H](C(=O)O)CC)C(C)C)/C=[N+](/OC)\[O-]</smiles> is Nitracidomycin B. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)C(C)(O)C(O)=O</smiles> is A derivative of butyric acid having methyl, hydroxy and oxo substituents at the 2-, 2- and 3-positions respectively. It has the role of mouse metabolite. Its functional parent is butyric acid. It is a conjugate acid of 2-acetyllactate. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as 3-oxo monocarboxylic acid, 2-hydroxy monocarboxylic acid.
The molecule <smiles>CCCCCCCC(O)\C=C/C#CC#CC(O)C=C</smiles> is Seselidiol. It has the role of metabolite. It is also related to or classified as long-chain fatty alcohol .
The molecule <smiles>NC(=O)CCOCCOCCOCCOCCOCCNC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> is A tetrapeptide that consists of four piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine bearing a polyether moiety at its carboxy terminus.    It is also related to or classified as polyether . It is also related to or classified as tetrapeptide . It is also related to or classified as furans, indoles, C-nitro compound.
The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H](C(OC3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H](C(OC5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)O)O)CO)C(=O)O</smiles> is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4)-HexA-GlcNSO3(6SO4). It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
The molecule <smiles>C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)O)O</smiles> is a steroid lactone that is card-20(22)-enolide substituted by hydroxy groups at positions 3, 5, 11, 14 and 19. It has a role as a metabolite. It is a steroid lactone, a butenolide and a hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.
The molecule <smiles>CC1=C(C2=CC=CC=C2C(=C1)O)O</smiles> is a naphthalene-1,4-diol having a methyl substituent at the 2-position. It is a member of naphthalenediols, a member of methylnaphthalenes and a naphthohydroquinone. It derives from a naphthalene-1,4-diol.
The molecule <smiles>C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O</smiles> is an iodothyronine compound having iodo substituents at the 3-, 3'- and 5-positions. Although some is produced in the thyroid, most of the 3,3',5-triiodo-L-thyronine in the body is generated by mono-deiodination of L-thyroxine in the peripheral tissues. Its metabolic activity is about 3 to 5 times that of L-thyroxine. The sodium salt is used in the treatment of hypothyroidism. It has a role as a thyroid hormone, a human metabolite and a mouse metabolite. It is an iodophenol, a 2-halophenol and an iodothyronine. It is a conjugate acid of a 3,3',5-triiodo-L-thyroninate. It is a tautomer of a 3,3',5-triiodo-L-thyronine zwitterion.
The molecule <smiles>[H][C@]1(OC(=O)[C@H](O)[C@@H]1O)[C@H](C)O</smiles> is A five-membered rhamnonolactone having L-configuration. Its functional parent is rhamnonic acid. It is also related to or classified as rhamnonolactone.
The molecule <smiles>O1C(OC=2C(C(=O)CCC3=CC=CC=C3)=C(O)C=C(O)C2)C(O)C(O)C(O)C1C(O)=O</smiles> is 6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CCCCN)N)=O)[C@H]3O</smiles> is an L-lysyl ester obtained by formal condensation of the carboxy group of L-lysine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as L-lysyl ester, purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate.
The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(N1CCOCC1)N1CCOCC1</smiles> is 2-(perfluorohexyl)ethyl dimorpholinophosphinate. It has the role of nonionic surfactant. It is also related to or classified as organofluorine compound . It is also related to or classified as morpholines, phosphinamidate.
The molecule <smiles>C1=CC2=CC3=CC=CC3=CC2=C1</smiles> is an indacene that consists of a benzene ring having two fused cyclopentane rings in a rectilinear arrangement. It is an indacene and a member of s-indacenes.
The molecule <smiles>C(CCCCCCCCCC(O)C(C(OC[C@H]1OC([C@@H]([C@H]([C@@H]1O)O)O)O)=O)CCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCC/C=C/CCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCCCCC)C)=O</smiles> is A mycolate ester formed by esterification of (21E)-3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21-enoic acid with the 6-OH of D-glucose; produced by Mycobacterium phlei. It is also related to or classified as monosaccharide derivative, mycolate ester.