mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO</smiles> is N-[[(2R,3R)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O([C@@H]1[C@@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@]([C@H](O)C4)(CCC(C5)(C)C)C(O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H]([C@H](O[C@@H]8OC[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@H](O)[C@H]7O)C)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C=O)[C@@H]%10O[C@@H]([C@@H](O)[C@H](O[C@@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@H]%11O)CO)[C@H]%10O[C@@H]%12O[C@@H]([C@H](O)[C@H](O)[C@H]%12O)CO)CO</smiles> is Dubioside F. It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C4=C3OC(CC4)(C)C)O)O)OC)C</smiles> is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 5 and 9, a methoxy group at position 10, two methyl groups at position 2, a prenyl group at position 11 and an oxo group at position 12. It has a role as a plant metabolite. It is a member of phenols, an organic heterotetracyclic compound, a cyclic ketone and a cyclic ether.
The molecule <smiles>[Co++].[O-]S([O-])(=O)=O</smiles> is A compound of cobalt and sulfate in which the ratio of cobalt (+2 oxidation state) to sulfate is 1:1. It is also related to or classified as metal sulfate.
The molecule <smiles>COC(=O)\C=C/C(=O)OC</smiles> is A maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with methanol. It is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis. Its functional parent is methanol. It is also related to or classified as methyl ester .  It is also related to or classified as diester . It is also related to or classified as maleate ester.
The molecule <smiles>O=C1N[C@@H](C(=O)OC)CC1</smiles> is L-5-oxoproline methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>CC(=CCC1=CC(=C(C=C1OC)O)C(=O)/C=C/C2=CC=C(C=C2)OC)C</smiles> is a member if the class of chalcones that is trans-chalcone substituted by a prenyl group at position 5', a hydroxy group at position 2' and methoxy groups at positions 4' and 4 respectively. It has a role as a plant metabolite. It is a member of chalcones, a member of phenols and an aromatic ether.
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)O[C@H]([C@H]2O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](C)O3)O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O[C@H]5[C@H]([C@@H]([C@@H](CO5)O)O)O)O)O)O)OC([C@]67CCC(C)(C)C[C@@]7(C8=CC[C@@]9([H])[C@@]%10(C)CC[C@@H]([C@@](C)(C=O)[C@]%10(CC[C@@]9(C)[C@@]8(C)C[C@H]6O)[H])O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](C(=O)O)O%11)O)O[C@@H]%12[C@H]([C@H]([C@H](CO%12)O)O)O)O[C@H]%13[C@@H]([C@@H]([C@H]([C@H](CO)O%13)O)O)O)[H])=O)O)O)O)O</smiles> is Luperoside L. It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>CCCCCCCCCC(=O)OCC</smiles> is a fatty acid ethyl ester of decanoic acid. It has a role as a metabolite. It is a fatty acid ethyl ester and a decanoate ester.
The molecule <smiles>Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1=O</smiles> is adenosine 1-oxide.  It is also related to or classified as N-oxide . It is also related to or classified as adenosines.
The molecule <smiles>C[C@H](C[C@H]([C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)[C@]2(CC[C@@]3(C)[C@@]4(CC=C5[C@](CC[C@@H](C5(C)C)O[C@H]6[C@@H](C([C@@H]([C@@H](CO[C@H]7[C@@H]([C@H]([C@@H]([C@@H](CO)O7)O)O)O)O6)O)O)O)([H])[C@]4(C)CC[C@]23C)[H])[H]</smiles> is 23(R),24(S),25-trihydroxycucurbit-5-ene 3-O-{[beta-glucopyranosyl(1->6)]-O-beta-glucopyranosyl}-25-O-beta-glucopyranoside. It is also related to or classified as beta-D-glucoside . It is also related to or classified as 3-hydroxy steroid, disaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(=O)O</smiles> is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 11-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of an 11-PAHSA(1-).
The molecule <smiles>CCCCCCCCCCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as docosanol.
The molecule <smiles>O([C@@H]1C(C=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/[C@@](CO)(C)O)[H])(CC3)C)C)(CC2)[H])C)(CC1)C)(C)C)[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO[C@H]6[C@@H]([C@@H](O)[C@H](O)[C@H](O6)CO)O</smiles> is (3beta,9beta,10alpha,22E,24R)-24,25-dihydroxy-4,4,9,14-tetramethyl-19-norcholesta-5,22-dien-3-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside. It is also related to or classified as beta-D-glucoside . It is also related to or classified as 3-hydroxy steroid, disaccharide derivative.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/[C@H]1[C@@H]([C@@]1(C)CC/C=C(\\C)/CCC=C(C)C)COP(=O)(O)OP(=O)(O)O)/C)/C)C</smiles> is a triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a diphosphate group. It has a role as a mouse metabolite. It is a triterpenyl phosphate and a triterpenoid. It is a conjugate acid of a presqualene diphosphate(3-).
The molecule <smiles>S(OC1=C(O)C=C([C@@H](O)C[NH2+]C)C=C1)([O-])(=O)=O</smiles> is (R)-adrenaline 4'-O-sulfate zwitterion. It is also related to or classified as zwitterion . It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>CCCCC(O)CCC</smiles> is A secondary alcohol that is octane substituted by a hydroxy group at position 4. It has the role of xenobiotic metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as octanol.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)OC</smiles> is a 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 2 has been replaced by a hydroxy group and the phenolic hydrogen at position 3 has bee replaced by a methyl group. It has a role as a human urinary metabolite. It is a 2-hydroxy steroid, a 17beta-hydroxy steroid, a C19-steroid and an aromatic ether. It derives from a 17beta-estradiol.
The molecule <smiles>C(C#N)C(C(=O)O)N</smiles> is an alanine derivative obtained by replacement of one of the methyl hydrogens in alanine with a cyano group It is an alanine derivative, an aliphatic nitrile and a non-proteinogenic alpha-amino acid.
The molecule <smiles>CN(C[C@@H]1[C@@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C</smiles> is N-[[(2S,3S,4R)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@@H]9O[C@H](CC(C)C)OC([C@H]9O7)(C)C)C)O)C=C2)C[C@@H]%10[C@@H]1C(OC%10(C)C)(C)C</smiles> is Lolitrem C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
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)C(=O)C4=CC=NC=C4</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]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>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)[NH3+])O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained from 3-amino-3-deoxy-6-O-phosphono-D-glucopyranose by removal of both protons from the phosphate group and protonation of the amino group. The major species at pH 7.3. It is a conjugate base of a 3-amino-3-deoxy-6-O-phosphono-D-glucopyranose.
The molecule <smiles>Nc1[n+]([O-])cnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is adenosine 5'-monophosphate 1-oxide. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as purine N-oxides.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCC2=CC=CC=C2)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 10-phenyldecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule <smiles>S(=O)(=O)(O[C@@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N(C(N3C1)=N)O)O</smiles> is Decarbamoylgonyautoxin-4. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C</smiles> is 3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate. Its functional parent is cholic acid. It is also related to or classified as ammonium betaine.
The molecule <smiles>[C@H]1([C@H](C(=C(OC1O)C(=O)O)O)O)O</smiles> is a member of the class of glucoronic acids that is beta-D-glucuronic acid which has been dehydrogenated to introduce a double bond between positions 4 and 5. It is a member of glucuronic acids and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>Cl[Zr](Cl)=O</smiles> is A zirconium coordination entity consisting of zirconium(IV) bound to oxygen via a double bond and to two chlorines. It is also related to or classified as zirconium coordination entity.
The molecule <smiles>[O-]Br</smiles> is A monovalent inorganic anion obtained by deprotonation of hypobromous acid. It is also related to or classified as bromine oxoanion, monovalent inorganic anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tricosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tricosanoic acid.
The molecule <smiles>[Cr+3].[Cr+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles> is A compound of chromium and sulfate in which the ratio of chromium (in the +3 oxidation state) to sulfate is 2:3. It is also related to or classified as metal sulfate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)CC</smiles> is A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 3. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as henicosanol.
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)NC(=O)C)O</smiles> is an amino disaccharide consisting of N-acetyl-alpha-D-galactosamine having an N-acetyl-D-galactosaminyl residue attached at the 4-position via a beta-linkage. Important epitope forming part of the O-polysaccharides of some Gram-negative bacteria. It has a role as an epitope.
The molecule <smiles>OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A fluoroalkanoic acid that is perfluorinated heptanoic acid. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is perfluoroheptane. Its functional parent is heptanoic acid. It is also related to or classified as fluoroalkanoic acid.
The molecule <smiles>CCCC[C@@H](C(=O)OC)NC(=O)C=[N+]=[N-]</smiles> is a diazonium betaine obtained by the deprotonation of the hydroxy group of (Z)-2-hydroxy-2-{[(2S)-1-methoxy-1-oxohexan-2-yl]amino}ethenediazonium. It has a role as a metabolite. It is a diazonium betaine and a methyl ester.
The molecule <smiles>C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=O)C(OC[C@@H](O)[C@H](O)[C@H](OC3O[C@H](CO)[C@@H](OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](OC4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](CO)NC(C)=O)O[C@H](CO)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with two[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc] moieties attached via (1->3)- and (1->6)-linkages. It has the role of carbohydrate allergen. It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCC(O)CCCCCCCC</smiles> is A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 9. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as henicosanol.
The molecule <smiles>C[N+]1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)O</smiles> is an organic cation consisting of beta-carboline having methyl and hydroxy substituents at the 2- and 6-positions respectively. It is an organic cation and a member of beta-carbolines.
The molecule <smiles>C1=CC(=CC=2C(=CNC12)CC[NH3+])OS(=O)([O-])=O</smiles> is serotonin O-sulfate zwitterion. It is also related to or classified as zwitterion . It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>O=C(O)C1=C(O)C(=C(OCC=C(C)C)C(=C1C)C)C</smiles> is Pleoniol C. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-Gal3S-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer in which the acyl and alkyl chains are respectively tetracosanoyl and 3-hydroxyoctadec-4-en-1-yl. It is also related to or classified as beta-D-Gal3S-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer .
The molecule <smiles>Nc1ccc(cc1)-c1ccc(O)cc1</smiles> is an aminobiphenyl whose amino group is at C-4 and is hydroxylated at C-4'. Its functional parent is biphenyl-4-amine. It is also related to or classified as aminobiphenyl.
The molecule <smiles>CC(=CC(=O)NCC(C1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34)O)C</smiles> is an alkaloid that is an enamide obtained by the formal condensation of 3-methylbut-2-enoic acid with 6-(2-amino-1-hydroxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an organic heterotetracyclic compound, an enamide, a secondary alcohol, an enone and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid.
The molecule <smiles>[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is cardanolide. It is also related to or classified as steroid lactone, steroid fundamental parent.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F</smiles> is (6S,7S,8S)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)[O-])OO</smiles> is conjugate base of 13(S)-HPODE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 13(S)-HPODE. It is an enantiomer of a 13(R)-HPODE(1-).
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC</smiles> is a member of the class of pradimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). It is a disaccharide derivative, a polyphenol, an aromatic ether, a secondary alcohol, a pradimicin, a L-alanine derivative, a member of p-quinones and a carboxylic acid. It derives from a D-alanine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 2. It has the role of mammalian metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as henicosanol.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO</smiles> is N-[[(2S,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-41987. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC(C(=O)O)N)CC(C(=O)O)N</smiles> is the amino dicarboxylic acid that is heptanedioic acid with amino substituents at C-2 and C-6. It has a role as an Escherichia coli metabolite. It derives from a pimelic acid. It is a conjugate acid of a 2,6-diaminopimelate(2-).
The molecule <smiles>COc1cc(ccc1O)C(O)C(O)CO</smiles> is A compound made up of a guaiacyl core with an alpha-glyceryl substituent para to the aromatic hydroxy group. Its functional parent is glycerol. It is also related to or classified as guaiacols .  It is also related to or classified as aromatic alcohol . It is also related to or classified as tetrol.
The molecule <smiles>O=C(N[C@H]([C@H](O)[C@H](O)CCCCCCCCCCCCCC)CO)[C@H](O)CCCCCCCCCCCCCCCCCCCC</smiles> is (2S, 3S, 4R)-2-[(2'R)-2'-hydroxydocosanoylamino]-1, 3, 4-octadecanetriol. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@H]3CO</smiles> is (6R,7R,8R)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is a fluoroalkane that is hexadecane in which all of the hydrogen atoms at positions 1, 2, 3, 4, 5, and 6 have been replaced by fluorine atoms. It has a role as a nonionic surfactant. It is a fluorohydrocarbon and a fluoroalkane. It derives from a hydride of a hexadecane.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched pentasaccharide consisting of an D-GlcNAc residue at the reducing end with a beta-D-Xyl(1->2)-beta-D-Man(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and a D-Fuc residue attached via an alpha-(1->3)-linkage. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>COC1=CC=CC=C1/C(=N/CC2(CCCC2)C3=CC=CC=C3)/O</smiles> is 2-methoxy-N-[(1-phenylcyclopentyl)methyl]benzamide. It has the role of potassium channel blocker. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N</smiles> is a fatty amide derived from oleic acid. It has a role as a human metabolite and a plant metabolite.
The molecule <smiles>N[C@@H](Cc1ccc(Oc2ccc(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O</smiles> is 3,3'-diiodo-L-thyronine sulfate. Its functional parent is 3,3'-diiodo-L-thyronine. It is also related to or classified as O-sulfoamino acid, aryl sulfate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O)CO)O)O</smiles> is a branched amino tetrasaccharide that is D-galactopyranose which has been glycosylated at positions 3 and 6 by beta-D-galactopyranosyl-(1->4)-2-acetamido-beta-D-glucopyranosyl and 2-acetamido-beta-D-glucopyranosyl groups, respectively.
The molecule <smiles>C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is A 2-deoxy-D-galactoside consisting of N-acetyl-D-galactosamine attached to L-fucitol via an alpha-(1->2)-linkage. It is also related to or classified as 2-deoxy-D-galactoside, disaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is henicosane substituted by a hydroxy group at position 4. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as henicosanol.
The molecule <smiles>O=C1O[C@@H](CC(=O)O[C@@H](CC(=O)O[C@@H](CC=2C=C(O)C=C(C2C(O[C@@H](CC(O[C@@H](CC=3C1=C(O)C=C(OC)C3)C)=O)C)=O)O)C)C)C</smiles> is Calcaride A. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)S</smiles> is a sulfanylbenzoic acid that is the 2-sulfanyl derivative of benzoic acid. It has a role as a non-narcotic analgesic and an antipyretic. It is a conjugate acid of a thiosalicylate(1-).
The molecule <smiles>C(C(C(C)(C(=O)[O-])O)C(=O)[O-])C(=O)[O-]</smiles> is A tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of 3-hydroxybutane-1,2,3-tricarboxylic acid; major microspecies at pH 7.3. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>CCCCCCCCCCCC(CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=O)CC(CCCCCCCCCCC)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine; major species at pH 7.3. It is a conjugate base of an UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine.
The molecule <smiles>CC1CCC2C(C)=COC(C12)=O</smiles> is nepetalactone. It has the role of insect repellent. It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCC(O)CCCCC</smiles> is A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 6. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as icosanol.
The molecule <smiles>O=C1C(OC)=C(NCCCC(=O)O)C[C@](C1)(O)CO</smiles> is Mycosporine-GABA. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O</smiles> is a hydroxy polyunsaturated fatty acid anion that is the conjugate base of 13-HDoHE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxydocosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoic acid.
The molecule <smiles>Cl[Cd]Cl</smiles> is A cadmium coordination entity in which cadmium(2+) and Cl(-) ions are present in the ratio 2:1. Although considered to be ionic, it has considerable covalent character to its bonding. It is also related to or classified as cadmium coordination entity.
The molecule <smiles>C=1(C=CC(=CC1)OC)C(CN2C=[NH+]C=C2)OCCCC3=CC=C(C=C3)OC</smiles> is an organic cation obtained by protonation of the imidazole group of SKF-96365 free base. It is a conjugate acid of SKF-96365  free base. It is also related to or classified as organic cation.