mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CN=CC=C3</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C=C/C1=C(C(CCC1(C)C)O)CO</smiles> is a retinoid that consists of all-trans-retinoic acid bearing two hydroxy substituents at positions 4 and 18. It is a retinoid, a dihydroxy monocarboxylic acid and a secondary allylic alcohol. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4,18-dihydroxyretinoate.
The molecule <smiles>O=C1OC2=C(C=C(OC)C=3C2=CC=CC3O)C4=C1C=C(C=C)C=C4OC</smiles> is Defucogilvocarcin V. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C=C)(C(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 2-carboxy-2-methylbut-3-en-2-yl group. It is a conjugate acid of a S-(2-carboxy-2-methylbut-3-en-2-yl)glutathione(2-).
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is A tetrasaccharide derivative consisting of D-glucitol having an N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl group attached at the 4-position. Its functional parent is D-glucitol. It is also related to or classified as glucosamine oligosaccharide, tetrasaccharide derivative.
The molecule <smiles>CCC(C)CCC(C)CC(C)C(C)C</smiles> is an alkane that is decane substituted by methyl groups at positions 2, 3, 5 and 8. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a decane.
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4CCCC4</smiles> is cyclopentyl-[(8R,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8R,9R,10S)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([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)O)O)N</smiles> is a dTDP-4-amino-4,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a dTDP-4-amino-4,6-dideoxy-alpha-D-glucose(1-).
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is an N-acetyl-beta-D-glucosaminide having ethyl as the anomeric substituent. It is also related to or classified as N-acetyl-beta-D-glucosaminide .
The molecule <smiles>COC1=CC(=C(C2=C1C(=C3C=COC3=N2)OC)OC)OC</smiles> is a quinoline alkaloid that is furo[2,3-b]quinoline bearing four methoxy substituents at positions 4, 5, 7 and 8. It has a role as a plant metabolite. It is a quinoline alkaloid, an aromatic ether and a furoquinoline.
The molecule <smiles>CC1CCC(=O)O1</smiles> is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a methyl group at position 5. It has been found in the urine samples of humans exposed to n-hexane. It has a role as a flavouring agent and a human xenobiotic metabolite.
The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[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](O)[C@@H]1O</smiles> is A branched mannopentaose consisting of alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannosewhere the mannosyl residue at the non-reducing end has two further alpha-D-mannosyl residues attached at positions 3 and 6 respectively. It is also related to or classified as mannopentaose.
The molecule <smiles>C=1(C(=C(C(=C(C1)C)C(=O)[O-])O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O</smiles> is ilicicolinate B. It is also related to or classified as terpenoid . It is also related to or classified as dihydroxybenzoate .
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol that has myristoyl and linoleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a tetradecanoate ester. It derives from a linoleic acid.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[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</smiles> is A glucotriose consisting of two alpha-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->6) glycosidic bonds. It is also related to or classified as glucotriose.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=N4</smiles> is 1-(2,5-difluorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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[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[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)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[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is a branched amino oligosaccharide that is a heptadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear heptasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCCCCCCCCCCCCCC(C(CCCCCCC/C=C/CCCCCC)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O</smiles> is a trehalose monomycolate comprising alpha,alpha'-trehalose having the mycolate group attached to the 6-position. It is a trehalose monomycolate and a monoacyl alpha,alpha-trehalose.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CN=CC=C3</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=NN=C(C(=O)N1)C2=CC=CC=C2</smiles> is a member of the class of 1,2,4-triazines that is metamitron in which the amino group has been replaced by a hydrogen atom. It is a metabolite of metamitron. It has a role as a marine xenobiotic metabolite. It derives from a metamitron.
The molecule <smiles>[O-][C]=O</smiles> is an organic radical anion obtained from carbon dioxide. It is a metabolite of carbon tetrachloride. It has the role of xenobiotic metabolite. It is also related to or classified as carbon oxide, organic radical anion.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)[O-]</smiles> is an unsaturated fatty acid anion that is the conjugate base of all-cis-icosa-8,11,14-trienoic acid arising from deprotonation of the carboxy group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion, a polyunsaturated fatty acid anion and an icosatrienoate. It is a conjugate base of an all-cis-icosa-8,11,14-trienoic acid.
The molecule <smiles>C1=CC=C(C(=C1)N)N</smiles> is a phenylenediamine in which the two amino groups are ortho to each other. It has a role as a hydrogen donor. It derives from a hydride of a benzene.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1OC[C@@H](O)[C@@H]2O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)CO</smiles> is A glycosylgalactose consisting of two beta-D-galactofuranosyl residues joined by a (1->6) glycosidic bond. It is also related to or classified as glycosylgalactose.
The molecule <smiles>CC[NH+](CCCC1=CC=CC=C1)CCCC2=CC=CC=C2</smiles> is an ammonium ion resulting from the protonation of the nitrogen of alvarine. It is a conjugate acid of an alverine.
The molecule <smiles>CCOC(C)(C)C</smiles> is an ether having ethyl and tert-butyl as the two alkyl components. It is used as an engine fuel additive to reduce emissions of carbon monoxide and soot. It has a role as a fuel additive. It is an ether and a volatile organic compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=O)C(C(=O)O1)C(=O)C</smiles> is a pyran-2,4-dione substituted at position 3 by an acetyl group and at position 6 by a methyl group. A fungicide and bactericide it is used primarily in processed fruit and vegetables. It has a role as a fungicide, an antibacterial agent and a plasticiser. It is a pyran-2,4-dione and a ketone.
The molecule <smiles>CC(C)[C@@H](N)C([O-])=O</smiles> is the D-enantiomer of valinate. It has the role of plant metabolite. It is also related to or classified as valinate .
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@H](O)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of beta-D-glucopyranosyl, beta-D-galactopyranosyl and alpha-D-mannopyranosyl residues joined in sequence by (1->3) and (1->4) glycosidic linkages. It is also related to or classified as trisaccharide.
The molecule <smiles>[Cs+]</smiles> is caesium(1+).  It is also related to or classified as monoatomic monocation . It is also related to or classified as caesium cation, monovalent inorganic cation, alkali metal cation, caesium ion.
The molecule <smiles>COC1[C@H]([C@@H]([C@H](CO1)O)O)O</smiles> is the methyl glycoside of L-xylopyranose. It is a methyl glycoside and a monosaccharide derivative. It derives from a L-xylopyranose.
The molecule <smiles>CCCC/C=[N+](/CCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)\\[O-]</smiles> is a N-oxide isolated from Streptoalloteichus sp.1454-19. It is a siderophore which exhibits immunosuppressive activity on a mixed lymphocyte culture reaction (MLCR). It has a role as a metabolite, an antimicrobial agent, an immunosuppressive agent and a siderophore. It is a hydroxamic acid, a N-oxide and a primary amino compound.
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)C3=CC=NC=C3)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-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](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> is A trifluorinated corticosteroid that consists of 6alpha,9-difluoro-11beta,17alpha-dihydroxy-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-16-methyl-3-oxoandrosta-1,4-diene bearing a propionyl substituent at position 17; has anti-inflammatory, anti-asthmatic and anti-allergic activity. It has the role of anti-inflammatory drug. It has the role of bronchodilator agent. It has the role of adrenergic agent. It has the role of anti-asthmatic drug. It has the role of dermatologic drug. It has the role of anti-allergic agent. Its functional parent is fluticasone. It is also related to or classified as 11beta-hydroxy steroid . It is also related to or classified as propanoate ester .    It is also related to or classified as thioester . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as steroid ester, fluorinated steroid, corticosteroid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)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)NC(=O)C)O)O</smiles> is a linear amino trisaccharide comprising N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->3) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H]C(=CC([H])=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC</smiles> is A cationic C3 cyanine dye having quinolin-2-yl units at each end. It has the role of fluorochrome. It is also related to or classified as cyanine dye, quinolinium ion.
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]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O</smiles> is a triterpenoid saponin that is composed of soyasapogenol B having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It has a role as a sialyltransferase inhibitor. It is a pentacyclic triterpenoid, a triterpenoid saponin, a trisaccharide derivative and a carbohydrate acid derivative. It derives from a soyasapogenol B. It is a conjugate acid of a soyasaponin I(1-).
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> is N-[(4S,7S,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N</smiles> is the L-enantiomer of thyroxine. It has a role as a thyroid hormone, an antithyroid drug, a human metabolite and a mouse metabolite. It is a thyroxine, an iodophenol, a 2-halophenol, a L-phenylalanine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-thyroxine(1-). It is an enantiomer of a D-thyroxine. It is a tautomer of a L-thyroxine zwitterion.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A galactotriose that is beta-D-galatopyranose in which the hydroxy groups at positions 3 and 6 have been glycosylated by alpha-D-galactopyranosyl residues. It is also related to or classified as galactotriose.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>CC(=O)OC[C@H]1[C@@H]([C@H]([C@H](O1)OC(=O)[C@@]2(CCC[C@@]3([C@@H]2CC[C@]45[C@H]3CC[C@H](C4)C(=C)C5)C)C)O)OC(=O)C</smiles> is an ent-kaurane diterpenoid that is ent-kaur-16-en-18-oic acid substituted by a beta-L-3',5'-diacetoxy-arabinofuranosyl moiety at position 18 via a glycosidic linkage. It is isolated from the whole herb of Sagittaria pygmaea and exhibits antibacterial activity against the oral pathogens. It has a role as a metabolite and an antibacterial agent. It is an acetate ester and an ent-kaurane diterpenoid. It derives from a beta-L-arabinofuranose.
The molecule <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)C4CCCCC4)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of cyclohexane-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a cyclohexane-1-carbonyl-CoA.
The molecule <smiles>O[C@@H]1[C@H]2COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4n(cnc4c3=N)[C@H](O2)[C@@H]1O</smiles> is A cyclic purine nucleotide that is synthesised from NAD+ by ADP-ribosyl cyclase; acts as an agonist at ryanodine receptors. It has the role of metabolite. It has the role of ryanodine receptor agonist. Its functional parent is ADP-beta-D-ribose. It is a conjugate acid of cyclic ADP-beta-D-ribose(2-). It is also related to or classified as nucleotide-sugar . It is also related to or classified as cyclic purine nucleotide.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O</smiles> is a glycodihydroceramide that is a sphinganine derivative having a D-galactosyl group at the 1-position and a hexadecanoyl group attached to the nitrogen. It has a role as a hapten.
The molecule <smiles>C(C(=O)C(=O)O)P(=O)(O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a phospho group. It derives from a pyruvic acid and a phosphonic acid. It is a conjugate acid of a 3-phosphonatopyruvate(2-).
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C</smiles> is A cholesteryl 6-O-acyl-beta-D-glucoside having oleoyl as the 6-O-acyl group. It is also related to or classified as cholesteryl 6-O-acyl-beta-D-glucoside .
The molecule <smiles>CCCCCCCCCCNS(=O)(=O)[O-]</smiles> is an organic sulfamate oxoanion that is the conjugate base of decylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a decylsulfamic acid.
The molecule <smiles>CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COP(=O)(O)O)N</smiles> is a primary amino compound that is fingolimod in which one on the hydroxy groups has been converted into its dihydrogen phosphate derivative. It is the active metabolite of fingolimod. It has a role as an antineoplastic agent, an immunosuppressive agent and a sphingosine-1-phosphate receptor agonist. It is a monoalkyl phosphate, a primary amino compound and a primary alcohol. It derives from a fingolimod.
The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N</smiles> is a dipeptide that is the N-(L-alpha-aspartyl) derivative of L-leucine. It has a role as a human urinary metabolite. It derives from an aspartic acid and a leucine.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H](CC3=C(NC4=CC=CC2=C34)C(C)(C)C=C)N(C1)C</smiles> is an ergot alkaloid that is ergoline substituted by a 2-methylbut-3-en-2-yl group at position 2 and methyl groups at positions 6 and 8 (the 8beta stereoisomer). It is isolated from an endophytic fungus, Aspergillus fumigatus, and exhibits potent cytotoxicity against human leukemia cells (K562). It has a role as an antineoplastic agent and an Aspergillus metabolite. It derives from a fumigaclavine C. It derives from a hydride of an ergoline.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](NC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A branched amino hexasaccharide consisting of alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-mannose having a alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-glucosyl group attached at the 4'-position (on the galactosaminyl residue). It is also related to or classified as galactosamine oligosaccharide, amino hexasaccharide.
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)C3=CC=NC=C3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-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>C1=CC2=C(C=C1O)OC3=C2C=CC(=C3Cl)Cl</smiles> is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 3 and chloro groups at positions 6 and 7 respectively. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.
The molecule <smiles>C=1(C(=C(C(=C(C1)C)C=O)O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O</smiles> is an ilicicolin that is 2,4-dihydroxy-6-methyl-benzaldehyde which is substituted at position 3 by a (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group. It is also related to or classified as ilicicolin, benzaldehydes, resorcinols.
The molecule <smiles>CCCCCCCCCCC[C@H]([C@H](CO)N)O</smiles> is a sphingoid obtained by formal hydrogenation of the C=C bond of tetradecasphingosine It is a sphingoid and an aminodiol. It is a conjugate base of a tetradecasphinganine(1+).