mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(CCCCCCCCCCCCCCCCCCC)(=O)N[C@H]([C@@H](CCCCCCCCCCC(CC)C)O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is icosanoic acid. It is also related to or classified as dihydroceramide .
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCC(N)=O)[C@H]3O</smiles> is an L-glutaminyl derivative that is the ester obtained by formal condensation of the carboxy group of L-glutamine 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 alpha-amino acid ester . It is also related to or classified as L-glutamine derivative, purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate.
The molecule <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1</smiles> is an organophosphate oxoanion that is the dianion of 2'-deoxy-2-hydroxyadenosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid that is (25S)-cholest-5-en-26-oic acid bearing a 3beta-hydroxy substituent. It is a steroid acid, a cholestanoid, a 3beta-sterol, a monocarboxylic acid and a 3beta-hydroxy-Delta(5)-steroid. It is a conjugate acid of a (25S)-cholestenoate.
The molecule <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O</smiles> is 4'''-demalonylsalvianin. Its functional parent is pelargonidin. It is a conjugate acid of 4'''-demalonylsalvianin(1-). It is also related to or classified as anthocyanin cation .
The molecule <smiles>C1CC(=O)OC1CC2=CC(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O</smiles> is a butan-4-olide that is 5-(3'-hydroxyphenyl)-gamma-valerolactone in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue It has a role as a human urinary metabolite. It is a butan-4-olide and a beta-D-glucosiduronic acid.
The molecule <smiles>C1CC[C@](CN\2C3=C(C=C(C=C3N/C2=N\CC4=CC=CC=C4Cl)C(=N)O)N)([H])[C@@](C=C1)([H])O</smiles> is JZL184. It has the role of EC 3.1.1.* (carboxylic ester hydrolase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1</smiles> is A purine 2'-deoxyribonucleoside 5'-monophosphate in which the purine moiety is 2-hydroxyadenine. It is a conjugate acid of 2-hydroxy-dAMP(2-). It is also related to or classified as purine 2'-deoxyribonucleoside 5'-monophosphate.
The molecule <smiles>C[C@H](C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of clodinafop with the hydroxy group of prop-2-yn-1-ol. It is widely used as a herbicide for the control of annual grass weeds in cereal crops. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a herbicide and an agrochemical. It is a carboxylic ester, an aromatic ether, an organochlorine compound, an organofluorine compound, a member of pyridines and a propyzamide. It derives from a prop-2-yn-1-ol and a clodinafop.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCC(O)=O)[C@H]3O</smiles> is an L-glutamyl ester obtained by formal condensation of the alpha-carboxy group of L-glutamic acid 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-glutamyl ester, purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate.
The molecule <smiles>C(CC=1C=C(C(=CC1)OS(O)(=O)=O)OC)N</smiles> is an aryl sulfate that is 3-methoxytyramine in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is 3-methoxytyramine. It is also related to or classified as monomethoxybenzene, aryl sulfate, primary amino compound.
The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)[C@H](O)c1ccccc1</smiles> is A cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and (R)-2-hydroxy-2-phenylacetic acid. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as secondary alcohol . It is also related to or classified as L-cysteine derivative.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N=C(NC2=O)N</smiles> is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of GMP. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a guanosine 5'-monophosphate.
The molecule <smiles>C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C)O</smiles> is an androstanoid that is 5alpha-androstane substituted by a methyl group at position 4, a hydroxy group at position 17 and an oxo group at position 3. It is a 17beta-hydroxy steroid, an androstanoid, a 3-oxo-5alpha-steroid and a 4alpha-methyl-3-oxosteroid. It derives from a hydride of a 5alpha-androstane.
The molecule <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1</smiles> is A 2'-deoxyribonucleoside triphosphate oxoanion that is the trianion of 2'-deoxy-2-hydroxyadenosine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups; major species at pH 7.3. It is a conjugate acid of 2-hydroxy-dATP(4-). It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion.
The molecule <smiles>CC1=CC=C(N1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(C7=C(C(=C(C=C7)O[C@H]8[C@@H]([C@@H]([C@H](C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)O)O)C)O</smiles> is a hydroxycoumarin antibiotic that is obtained from Streptomyces rishiriensis and exhibits potent antibacterial and anticancer activity. It has a role as a bacterial metabolite, a DNA synthesis inhibitor, a topoisomerase IV inhibitor, a Hsp90 inhibitor, an antineoplastic agent and an antimicrobial agent. It is a member of coumarins, a glycoside, a member of pyrroles, a heteroarenecarboxylate ester and an aromatic amide.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyicosanoyl-CoA; major species at pH 7.3. Its functional parent is icosanoyl-CoA(4-). It is also related to or classified as 2-hydroxy-fatty acyl-CoA(4-) . It is also related to or classified as fatty acyl-CoA(4-) .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyheptadecanoyl-CoA; major species at pH 7.3. It is also related to or classified as 2-hydroxy-fatty acyl-CoA(4-) . It is also related to or classified as fatty acyl-CoA(4-) .
The molecule <smiles>O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]5O)C(=O)[O-])CC4)C)(CC2)[H])[H])(CC1)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of dehydroepiandrosterone 3-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(C(C)C)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyisovaleryl-CoA; major species at pH 7.3. Its functional parent is isovaleryl-CoA(4-). It is also related to or classified as 2-hydroxy-fatty acyl-CoA(4-) . It is also related to or classified as 2-hydroxy-3-methylacyl-CoA(4-) . It is also related to or classified as fatty acyl-CoA(4-) .
The molecule <smiles>OCC(F)(F)F</smiles> is 2,2,2-trifluoroethanol. Its functional parent is ethanol. It is also related to or classified as fluoroalcohol.
The molecule <smiles>O(C(C=1C=CC(=CC1)OS([O-])(=O)=O)=O)CCC</smiles> is A phenyl sulfate oxoanion that is the conjugate base of propyl 4-hydroxybenzoate sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion .
The molecule <smiles>C1[C@@]2([C@]3(C(C[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CC[C@@]4(C([O-])=O)O)[H])C)=O)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of 5beta-androstane-3alpha,17alpha-diol-11-one-17beta-carboxylate 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>[NH3+]CCC[NH2+]CCC[NH3+]</smiles> is the ammonium ion resulting from protonation of all three amino groups of bis(3-aminopropyl)amine; major species at pH 7.3. It is a conjugate acid of bis(3-aminopropyl)amine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC(C)N1C(=O)c2ccccc2NS1(=O)=O</smiles> is A  benzothiadiazine that is 1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide substituted by an isopropyl group at position 3. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as benzothiadiazine.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxydecanoyl-CoA; major species at pH 7.3. Its functional parent is decanoyl-CoA(4-). It is also related to or classified as 2-hydroxy-fatty acyl-CoA(4-) . It is also related to or classified as fatty acyl-CoA(4-) .
The molecule <smiles>[H][C@]12CC(C)(C)[C@]1([H])[C@@H](OC(C)=O)C(=O)\C(C)=C\CCC2=C</smiles> is A sesquiterpenoid based on a  humulane skeleton.   It is also related to or classified as acetate ester . It is also related to or classified as sesquiterpenoid, carbobicyclic compound.
The molecule <smiles>C1[C@@]2([C@]3(C(C[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[H])[H])(CC[C@@]4(C([O-])=O)O)[H])C)=O)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of 5beta-androstane-3alpha,17alpha-diol-11-one-17beta-carboxylate 3-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>[H][C@]1(CC=C(C)C=C1)C(C)C</smiles> is the (5S)-stereoisomer of alpha-phellandrene (5-isopropyl-2-methylcyclohexa-1,3-diene). It is also related to or classified as alpha-phellandrene .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyoctanoyl-CoA; major species at pH 7.3. Its functional parent is octanoyl-CoA(4-). It is also related to or classified as 2-hydroxy-fatty acyl-CoA(4-) . It is also related to or classified as fatty acyl-CoA(4-) .
The molecule <smiles>CC(C)C1CC=C(C)C=C1</smiles> is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which both double bonds are endocyclic (cf. alpha-phellandrene, where one of them is exocyclic). It has the role of volatile oil component. It has the role of antimicrobial agent. It has the role of plant metabolite. It is also related to or classified as cyclohexadiene . It is also related to or classified as phellandrene.
The molecule <smiles>NC1=NC2=C(N=C(O)C(O)=N2)C(O)=N1</smiles> is A member of the class of pteridines that is pteridine substituted by an amino group at position 2 and hydroxy groups at positions 4, 6 and 7. It has the role of biological pigment. It is also related to or classified as pteridines, triol, heteroaryl hydroxy compound.
The molecule <smiles>C1(=C(C=C(C(=C1)OCC(O)=O)Cl)F)C2=NN(C(=C2Cl)OC(F)F)C</smiles> is A monocarboxylic acid that is 2-chloro-4-fluorophenylacetic acid in which the phenyl group is substituted at position 5 by a 4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl group. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding ethyl ester proherbicide, pyraflufen-ethyl) for the control of broad-leaved weeds and grasses in a variety of crops. It has the role of herbicide. It has the role of agrochemical. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor.      It is also related to or classified as monofluorobenzenes . It is also related to or classified as monocarboxylic acid, pyrazoles, aromatic ether, biaryl, monochlorobenzenes.
The molecule <smiles>C=1(N=CN=C2C1N=CN2[C@@]3(O[C@@]([C@H]3C=O)(COP([O-])(=O)[O-])[H])[H])N</smiles> is an organophosphate oxoanion resulting from the removal of both of the protons from the dihydrogen phosphate group of 4'-phospho-dehydrooxetanocin; major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H]C(=O)CCCCCC\C=C\CCCCCCCC</smiles> is an 8-heptadecenal in which the double bond at position 8 adopts a trans-configuration. It is also related to or classified as 8-heptadecenal .
The molecule <smiles>O1C(C(OC(=O)C)C(O)C(OC(=O)C)C1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(O)C=C4)=C2)COC(=O)C</smiles> is 2'',4'',6''-Triacetylglycitin. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-])CC4)C)(CC2)[H])[H])(CC1)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of dehydroepiandrosterone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic group; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>S(C1=NC=CN=C1C)C</smiles> is 2-Methyl-(3 or 5 or 6)-(methylthio)pyrazine (mixture of isomers). It is also related to or classified as aryl sulfide.
The molecule <smiles>ClC=1C=2NC3=C(C=C4NC5=C(C(=O)C4=C3)C=CC=C5Cl)C(=O)C2C=CC1</smiles> is 4,11-Dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione. It is also related to or classified as organonitrogen heterocyclic compound, organic heterotetracyclic compound.
The molecule <smiles>NC[C@H](O)C[C@H](O)CNC[C@@H](O)C[C@@H](O)CN</smiles> is an aminoalcohol that is N(1)-(5-aminopentyl)pentane-1,5-diamine substituted by hydroxy groups at positions 2, 2', 4 and 4' (the 2R,4S,2'R,4'S-stereoisomer).   It is also related to or classified as secondary alcohol . It is also related to or classified as triamine . It is also related to or classified as amino alcohol, tetrol, primary amino compound, secondary amino compound.
The molecule <smiles>C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)[N-]C(=O)CC=4C=CC=CC4</smiles> is an organic anion obtained by deprotonation of the amide group of oxidized Renilla luciferin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion.
The molecule <smiles>C(=O)(CCCCCCCC([O-])=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COCCCCCCCCCCCCCCCC</smiles> is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as anionic phospholipid.
The molecule <smiles>[H]C(=O)[C@H](O)[C@@H]([NH3+])[C@H](O)[C@H](O)CO</smiles> is A primary ammonium ion resulting from the protonation of the amino group of aldehydo-D-kanosamine(1+). It is a conjugate acid of aldehydo-D-kanosamine. It is also related to or classified as primary ammonium ion . It is also related to or classified as organic cation.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC(O)=C(O)C=C5</smiles> is 6''-Caffeoylhyperin. It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>O[C@@H]([C@H](O)C(=O)COP([O-])(=O)[O-])COP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-xylulose 1,5-bisphosphate; major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1C=2C(N(C([C@](C1)([NH2+][C@H](C(=O)OCC)CCC3=CC=CC=C3)[H])=O)CC(O)=O)=CC=CC2</smiles> is an ammonium ion resulting from the protonation of the secondary amino group of benazepril. It is a conjugate acid of benazepril. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1</smiles> is an aromatic ketone that is propiophenone carrying a tert-butylamino group at position 2 and a chloro substituent at position 3 on the phenyl ring. It has the role of antidepressant. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as secondary amino compound, aromatic ketone, monochlorobenzenes.
The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C(OC)=C(OC)C=C(C2)C=3OC4=C(C(=O)C3)C(O)=C(OC)C(O)=C4)C</smiles> is 6-Hydroxytricetin 6,4',5'-trimethyl eter 3'-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>P(OC[C@@H](CO)OC(=O)CCCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as heptanoyl. Its functional parent is heptanoic acid. It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CC(=C)C1CCC(=CC1)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of perillic acid. It has a role as a mouse metabolite. It derives from a perillic acid.
The molecule <smiles>ClC1=C(OC)C(=C(O)C(=C1C)Cl)[C@@H]2C3=C(C(O)=CC(=C3C[C@H]2C(=C)C)O)C=O</smiles> is (-)-pestalachloride F. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[13CH2]([13C@H]([13C@H]([13C@H]([13C@H]([13CH2]O)O)O)O)O)O</smiles> is D-sorbitol-(13)C6.  It is also related to or classified as D-glucitol . It is also related to or classified as (13)C-modified compound.
The molecule <smiles>O1[C@@]2(C[C@]3([C@]4([C@](CC(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=C3[C@@](C2)(C1=O)[H])(C(O[C@@H](C4)C=6C=COC6)=O)[H])C)[H])[H]</smiles> is Diosbulbinoside D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O(C=1C(=O)C(C\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)/C)/C)/C)=C(C(=O)C1)C)C</smiles> is an all-trans-polyprenylbenzoquinone that is 6-heptaprenyl-1,4-benzoquinone carrying additional methoxy and methyl substituents at positions 2 and 5 respectively. It is also related to or classified as 2-methoxy-5-methyl-6-all-trans-polyprenylbenzoquinone.
The molecule <smiles>OC1(O)C23N(CC1)C(=[N+]([O-])C(C3N=C(N2)N)COC(=O)NO)N</smiles> is N'-Hydroxyneosaxitoxin. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>S1CC=2C(=NC(=NC2)C)C1</smiles> is 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>[O-]C(CNC([C@@H](NC(CCC(C([O-])=O)=O)=O)CS)=O)=O</smiles> is A peptide anion obtained by deprotonation of the carboxy groups of N-(4-oxoglutaryl)-L-cysteinylglycine; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as peptide anion.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C(OC)=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Tricin 7-rutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(CC=1C=C(C=CC1)OS([O-])(=O)=O)C([O-])=O</smiles> is A 3-(3-sulfooxyphenyl)propanoic acid anion obtained by deprotonation of the carboxy and sulfo groups of 3-(3-sulfooxyphenyl)propanoic acid.  It is also related to or classified as phenyl sulfate oxoanion . It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as 3-(3-sulfooxyphenyl)propanoic acid anion.
The molecule <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)CO)C=C4OC(=CC(=O)C4=C2O)C5=CC(O)=C(O)C=C5</smiles> is Isoorientin 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(CC(C(C)=O)O)=O</smiles> is A diketone that is hexane-2,5-dione in which a hydrogen at position 3 has been replaced by a hydroxy group. It has the role of plant metabolite. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as diketone . It is also related to or classified as beta-hydroxy ketone.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCC(O)CCCCCCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 7. It is also related to or classified as medium-chain primary fatty alcohol . It is also related to or classified as secondary fatty alcohol . It is also related to or classified as dodecanediol .
The molecule <smiles>C(CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@H](C/C=C\C/C=C\CC)O)(O)=O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7R- and 14S-positions. It has the role of specialised pro-resolving mediator. It has the role of hepatoprotective agent. It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as dihydroxydocosahexaenoic acid.
The molecule <smiles>[H][C@]12CC[C@H](O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@@]2(O)C#C</smiles> is ethynodiol. It has the role of progestin. It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as terminal acetylenic compound .