mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCC(C(C(/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O)O)O</smiles> is a trihydroxyicosatrienoate that is the conjugate base of 13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoic acid.
The molecule <smiles>CCOC(=O)C1CCC(=O)CC1</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 4-oxocyclohexanecarboxylic acid with ethanol. Its functional parent is 4-oxocyclohexanecarboxylic acid.  It is also related to or classified as ethyl ester . It is also related to or classified as cyclohexanones, cyclohexanecarboxylate ester.
The molecule <smiles>CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)C(=CC3=CC(=C(C=C3)OC)OC)C#N</smiles> is 2-[[2-cyano-3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>OC([C@@H](NC(=O)CCCCCCCCCCCCCCC)CS)=O</smiles> is A palmitoyl-L-cysteine in which the palmitoyl group is attached to the nitrogen via an amide linkage. It is also related to or classified as palmitoyl-L-cysteine.
The molecule <smiles>CC1=CC(=C(N1CC2=CC=CO2)C)C(=O)COC(=O)C3=CC=NC=C3</smiles> is 4-pyridinecarboxylic acid [2-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>CCC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid.
The molecule <smiles>CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O</smiles> is A sulfonamide formed by condensation of the carboxylic group of 4-chloro-3-sulfamoylbenzoic acid with the amino group of 2-methyl-2,3-dihydro-1H-indol-1-amine. It has the role of diuretic. It has the role of antihypertensive agent. Its functional parent is benzamide.  It is also related to or classified as sulfonamide . It is also related to or classified as organochlorine compound . It is also related to or classified as indoles.
The molecule <smiles>C1=2C([O+]=C(C3=CC(=C(C(=C3)OC)O)O)C(=C1)[O-])=CC(=CC2[O-])O</smiles> is major microspecies at pH 7.3. It is also related to or classified as anthocyanidin betaine .
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)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10S)-12-[(2S)-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]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@H](NC([C@H]1[NH2+]CCC1)=O)(C(=O)[O-])C</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Pro-Ala. Major species at pH 7.3. It has the role of metabolite. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A hydroxybutanoyl-CoA having 3-hydroxybutanoyl as the S-acyl component. It has the role of mouse metabolite. Its functional parent is butyryl-CoA. Its functional parent is 3-hydroxybutyric acid. It is a conjugate acid of 3-hydroxybutanoyl-CoA(4-).  It is also related to or classified as 3-hydroxyacyl-CoA . It is also related to or classified as hydroxybutanoyl-CoA.
The molecule <smiles>CSCC[C@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of D-methionine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a D-methionine.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](C(=O)O)O</smiles> is an optically active form of 2-hydroxyoctadecanoic acid having (S)-configuration. It is a 2-hydroxyoctadecanoic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-2-hydroxyoctadecanoate.
The molecule <smiles>CC(C)C[C@H](N)C(=O)NCC(O)=O</smiles> is A dipeptide formed from L-leucine and glycine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1</smiles> is esfenvalerate. It has the role of agrochemical. It has the role of pyrethroid ester insecticide. It is also related to or classified as fenvalerate .
The molecule <smiles>O=C(O)[C@@H](/N=[N+](\[O-])/CCCCCCCC)COC</smiles> is Elaiomycin L. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN</smiles> is an analogue of gefitinib in which the morpholino group is replaced by NH2. It is a member of quinazolines, an organochlorine compound and an organofluorine compound. It derives from a gefitinib.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O</smiles> is 2-carboxy-D-arabinitol 1-phosphate. Its functional parent is D-ribonic acid. It is a conjugate acid of 2-carboxylato-D-arabinitol 1-phosphate(3-). It is also related to or classified as ribonic acid phosphate.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O</smiles> is A deoxygluconolactone that results from the cyclisation and formal condensation of the carboxy group of 2-amino-2-deoxy-D-gluconic acid with its 5-hydroxy group. It is a sex pheromone found in the urine of female blue crabs, Callinectes sapidus. It has the role of EC 3.2.1.52 (beta-N-acetylhexosaminidase) inhibitor. It has the role of pheromone. It has the role of animal metabolite. Its functional parent is 2-amino-2-deoxy-D-gluconic acid. It is also related to or classified as deoxygluconolactone.
The molecule <smiles>CC1([C@H]([C@@H]1C(=O)[O-])C=C(Cl)Cl)C</smiles> is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid; major microspecies at pH 7.3. It is a conjugate base of a (1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.
The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(O)c2)C([O-])=O)O[C@@H]([C@H]1O)C([O-])=O</smiles> is A carbohydrate acid derivative anion arising from deprotonation of the carboxy and 5-hydroxy groups of luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate; major microspecies at pH 7.3 (according to Marvin 6.2.0.). It is also related to or classified as tricarboxylic acid anion, carbohydrate acid derivative anion.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[NH3+][C@H](C(=O)NCC(=O)[O-])CC(C)C</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Leu-Gly. Major species at pH 7.3. It has the role of metabolite. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>S(C1(N(C(=O)C(SC)(CC2=CC=CC=C2)N(C1=O)C)C)CO)C</smiles> is A26771E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(/C)\\CCC(=O)O</smiles> is a member of the class of naphthoquinones that is 2-methyl-1,4-naphthoquinone which is substituted at position 3 by a (2E)-5-carboxy-3-methylpent-2-en-1-yl group. A urinary metabolite of vitamin K1. It has a role as a human urinary metabolite. It is a member of 1,4-naphthoquinones and a monocarboxylic acid.
The molecule <smiles>CC(=C)C(=O)O[C@H]1[C@@]2(C[C@@]3([C@]1(CC4=C([C@@]3([C@H]2CC(=O)OC)C)CC[C@@]5(C4=C(C(=O)O[C@H]5C6=COC=C6)O)C)OC(=O)C)OC(=O)C)C</smiles> is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, an acetate ester, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, an enoate ester and a methyl ester. It derives from a methacrylic acid.
The molecule <smiles>CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(O)=O</smiles> is an organobromine compound consisting of cyclopropanecarboxylic acid having a 2,2-dibromovinyl group at the 3-position and two methyl groups at the 2-position. Its functional parent is cyclopropanecarboxylic acid.  It is also related to or classified as organobromine compound . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>NCC(=O)N[C@@H](CS)C(O)=O</smiles> is A dipeptide formed from glycine and L-cysteine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CNC</smiles> is (3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3</smiles> is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-dione carrying a butyl group at the 4-position. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a peripheral nervous system drug, a metabolite and an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. 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\CCCCCC(O)=O)\C/C=C\CCCCC</smiles> is the all-cis-isomer of a C22 polyunsaturated fatty acid having four double bonds in the 7-, 10-, 13- and 16-positions. One of the most abundant fatty acids in the early human brain. It has the role of human metabolite. It has the role of algal metabolite. It is a conjugate acid of all-cis-docosa-7,10,13,16-tetraenoate. It is also related to or classified as omega-6 fatty acid, docosatetraenoic acid.
The molecule <smiles>O=C1C2=C(O)C=3C(=C(C(CC)=CC3NCCO)C(=O)OC)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> is Anthracyclinone blue B. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C1CCC(C1)O</smiles> is the simplest member of the class of cyclopentanols bearing a single hydroxy substituent. The parent of the class of cyclopentanols.
The molecule <smiles>O1C2=C(C(C3=C(OC)C=C4OC(=O)C=CC4=C3)C=C(C)C)C(O)=C5C(N(C6=C(C5=O)C=CC=C6O)C)=C2C=CC1(C)C</smiles> is Acrimarine I. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose consisting of D-galactopyranose having an alpha-D-galactopyranosyl residue attached at the 4-position. It is also related to or classified as glycosylgalactose.
The molecule <smiles>COC1=CC=C(C=C1)C2=NN=C(O2)NC(=O)C3=C(C=CC(=C3)Cl)Cl</smiles> is 2,5-dichloro-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide. 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]1C/C=C\\C(=O)[C@H]([C@H](C/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1)O)O</smiles> is a macrolide that is a 14-memebered macrocycle fused to a 1,3-dihydroxybenzene. Isolated from Fungi, it exhibits inhibitory activity against NF-kappaB. It has a role as a NF-kappaB inhibitor and a fungal metabolite. It is a macrolide, a member of resorcinols, a secondary alcohol and a secondary alpha-hydroxy ketone.
The molecule <smiles>CC1=CCC(C2=CCCC(C2)C(C)(C)O)C1(C)C</smiles> is 2-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol. It has the role of fragrance. It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclohexenylalkanol .
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O</smiles> is A lysophosphatidylcholine 22:4 in which the acyl group is specified as (7Z,10Z,13Z,16Z)-docosatetraenoyl and is located at position 1. Its functional parent is all-cis-docosa-7,10,13,16-tetraenoic acid. It is also related to or classified as lysophosphatidylcholine (22:4/0:0) .
The molecule <smiles>CCC1=C(C=O)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> is A cyclic tetrapyrrole anion that is derived from chlorophyllide b via deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as chlorophyllide(2-) . It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an (8R)-8-hydroxynonanoic acid and an ascr#10.
The molecule <smiles>O1CC(C2=C(OC)C(OC)=C(O)C=C2)=CC3=C1C=C(O)C=C3</smiles> is Haginin A. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C=1(C(C(C(C(C(CC)C)=O)=C(C1CC=C(C)C)O)=O)(CC=C(C)C)CC=C(C)C)O</smiles> is A beta-bitter acid in which the acyl group is specified as 2-methylbutanoyl. It is a conjugate acid of adlupulone(1-). It is also related to or classified as beta-bitter acid .
The molecule <smiles>NC(=O)CCC(O)=O</smiles> is A dicarboxylic acid monoamide of succinic acid. It has the role of metabolite. Its functional parent is succinic acid. It is a conjugate acid of succinamate. It is also related to or classified as dicarboxylic acid monoamide.
The molecule <smiles>C\C1=C/CCC(=C)C2CC(C)(C)C2CC1</smiles> is A sesquiterpene with a [7.2.0]-bicyclic structure comprising fused 9- and 4-membered rings, with a trans-ring junction, a trans-double bond between the 4- and 5-positions of the 9-membered ring, a methylidene group at position 9, and methyl groups at positions 3, 11, and 11. The most commonly occurring form is the (1R,9S)-(-)-enantiomer, which is found in many essential oils, particularly clove oil. It is also related to or classified as sesquiterpene . It is also related to or classified as ortho-fused bicyclic hydrocarbon.
The molecule <smiles>CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F</smiles> is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-(trifluoromethyl)benzoic acid with the amino group of 3-(ispropyloxy)aniline. A fungicide used to control a range of pathogens especially Rhizoctonia spp. on rice, turf and other crops. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an aromatic ether, a member of (trifluoromethyl)benzenes and a benzanilide fungicide.
The molecule <smiles>C1(=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C=C3C(=[O+]1)C=C(O)C=C3[O-])C4=CC(=C(O)C(=C4)OC)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as anthocyanidin 3-O-beta-D-glucoside . It is also related to or classified as oxonium betaine.
The molecule <smiles>[H][C@@]12CC(C)(C)[C@@]1([H])CC\C(C)=C\CCC2=C</smiles> is A beta-caryophyllene in which the stereocentre adjacent to the exocyclic double bond has R configuration while the remaining stereocentre has S configuration. It is the enantiomer of (-)-beta-caryophyllene, which occurs much more widely than the (+)-form. It has the role of metabolite. It is also related to or classified as beta-caryophyllene .
The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO</smiles> is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>N[C@@H](CCCNC(N)=N)C(N)=O</smiles> is an amino acid amide resulting from the formal condensation of the carboxy group of L-arginine with ammonia. It is also related to or classified as amino acid amide, guanidines, L-arginine derivative.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is 4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CC(=O)[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a TDP-sugar having actinospectose as the sugar component. It has a role as a bacterial metabolite. It is a TDP-sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of a TDP-actinospectose(2-).
The molecule <smiles>C=1C=CC(=C(C1)C2=N[C@](CS2)(C3SC[C@](N3)([C@H](C(C4=N[C@](CS4)(C([O-])=O)C)(C)C)O)[H])[H])O</smiles> is A monocarboxylic acid anion that is the conjugate base of yersiniabactin, obtained from the deprotonation of the carboxy group. It is the major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. 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]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O</smiles> is a disaccharide consisting beta-D-glucosyl and D-gluconic acid residues joined by a (1->4)-linkage. It has a role as a metabolite. It is a disaccharide and a carbohydrate acid. It derives from a cellobiose. It is a conjugate acid of a cellobionate.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is (3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(OCC[NH3+])[O-]</smiles> is A phosphatidylethanolamine 36:3 zwitterion in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (8Z,11Z,14Z)-icosatrienoyl respectively. It is also related to or classified as phosphatidylethanolamine 36:3 zwitterion .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)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)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide consisting of the hexasaccharide beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide(d18:1/16:0). It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>C(=NNC1=NC(=O)C=C(N1)C)C2=C(C)C=CS2</smiles> is 6-methyl-2-[2-[(3-methyl-2-thiophenyl)methylidene]hydrazinyl]-1H-pyrimidin-4-one.   It is also related to or classified as hydrazone . It is also related to or classified as thiophenes, pyrimidone.
The molecule <smiles>O=C(C[N+](C)(C)C)C</smiles> is Trimethylaminoacetone. It is also related to or classified as ketone . It is also related to or classified as organic amino compound.
The molecule <smiles>C1CCC(CC1)NC2C3=CC=CC=C3C(=O)C2=CC4=CC=CC=C4</smiles> is 2-benzylidene-3-(cyclohexylamino)indan-1-one.   It is also related to or classified as enone . It is also related to or classified as indanones, secondary amino compound.
The molecule <smiles>C(CCCCCO)CCCC/C=C/C(=O)O</smiles> is an omega-hydroxy fatty acid that is tridecanoic acid that has been dehydrogenated to introduce a trans double bond at the 2-3 position and in which one of the hydrogens attached to the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid.
The molecule <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](OC1O)COS(O)(=O)=O</smiles> is (2R,3R,4R)-2-[(2R,3S,4R,5R)-4,6-Dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid. It is also related to or classified as carbohydrate sulfate, disaccharide derivative.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O</smiles> is an icosatrienoic acid having three cis double bonds at positions 8, 11 and 14. It has the role of nutraceutical. It has the role of fungal metabolite. It has the role of human metabolite. It is a conjugate acid of all-cis-icosa-8,11,14-trienoate. It is also related to or classified as fatty acid 20:3 . It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CCCCCCCCCC1=CC=C(C=C1)OCCO</smiles> is a poly(ethylene glycol) derivative that is poly(ethylene glycol) in which one of the terminal hydroxy groups has been converted into the corresponding p-nonylphenyl ether. It has a role as a nonionic surfactant. It is a poly(ethylene glycol) derivative and a hydroxypolyether.