mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO</smiles> is N-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-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>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)OS(O)(=O)=O)[H])[H])(CC[C@]4([H])[C@H](OS(O)(=O)=O)C)[H])C)[H])C</smiles> is A steroid sulfate that is 5alpha-pregnane-3,20beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of 5alpha-pregnane-3,20beta-diol disulfate anion. It is a conjugate acid of 5alpha-pregnane-3,20beta-diol disulfate(2-). It is also related to or classified as steroid sulfate.
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)CCCCO)O</smiles> is an acyl-CoA(4-) that is the tetraanion of 5-hydroxypentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 5-hydroxypentanoyl-CoA.
The molecule <smiles>CN(C)CCN(C)CCN(C)C</smiles> is pentamethyldiethylenetriamine. Its functional parent is diethylenetriamine. It is also related to or classified as polyazaalkane.
The molecule <smiles>C=12C(=CC(=CC1)OS([O-])(=O)=O)SC(=N2)C3=N[C@H](CS3)C(=O)[O-]</smiles> is the conjugate base of firefly sulfoluciferin; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (11Z,14Z)-icosadienoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:5. It derives from an alpha-linolenic acid and an (11Z,14Z)-icosadienoic acid.
The molecule <smiles>C1[C@H]([C@@H](C(=O)C=C1C(=O)[O-])O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-dehydroshikimic acid, arising from deprotonation of the carboxy group. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a shikimate. It is a conjugate base of a 3-dehydroshikimic acid.
The molecule <smiles>C=12C(=CC(=CC1)OS(O)(=O)=O)SC(=N2)C3=N[C@H](CS3)C(=O)O</smiles> is A member of the class of benzothiazoles that is Photinus luciferin in which the phenolic hydroxy group has been replaced by a sulfo group. Enzymatic derivative of firefly luciferin produced by luciferin sulfotransferase (LST) from luciferin with 3'-phosphoadenosine-5'-phosphosulfate (PAPS) as co-substrate. Not a substrate for firefly luciferase. Likely the in-vivo storage form of luciferin. It has the role of animal metabolite. Its functional parent is Photinus luciferin. It is a conjugate acid of firefly D-sulfoluciferin(2-).    It is also related to or classified as imidothioate . It is also related to or classified as aryl sulfate, benzothiazoles, 1,3-thiazolemonocarboxylic acid.
The molecule <smiles>C1=C(N(C=N1)P(=O)(O)O)C[C@@H](C(=O)O)N</smiles> is a histidine derivative in which L-histidine has been phosphorylated on the pros N atom. It is a non-proteinogenic L-alpha-amino acid and a L-histidine derivative.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C2)CO</smiles> is Cladrastin 7-O-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CCN1C(=O)C(=CN1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)OCCOC)C</smiles> is a benzoylpyrazole that is 1H-pyrazole substituted by an ethyl, 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl, and a hydroxy group at positions 1, 4 and 5, respectively. It is the active metabolite of the proherbicide, tolpyralate. It has a role as a metabolite and a herbicide. It is a sulfone, a member of toluenes, a benzoylpyrazole, an aromatic ketone, an aromatic ether, a pyrazole pesticide and an aromatic alcohol.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C</smiles> is brassinolide. It has the role of plant growth stimulator. It has the role of plant hormone.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as brassinosteroid, 2alpha-hydroxy steroid, 22-hydroxy steroid, 23-hydroxy steroid.
The molecule <smiles>C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)[O-])O)O</smiles> is an organic anion that is the conjugate base of genistein, obtained by selective deprotonation of the 7-hydroxy group. It is a conjugate base of a genistein.
The molecule <smiles>C=CC=C</smiles> is A  butadiene with unsaturation at positions 1 and 3. It has the role of mutagen. It has the role of carcinogenic agent. It is also related to or classified as butadiene .
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=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 multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopristanoyl-CoA. It has the role of human metabolite. It is also related to or classified as multi-methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5</smiles> is a member of the class of ptercoarpans that is cis-pterocarpan substituted by a hydroxy group at position 3 and a methylenedioxy group across positions 8 and 9. It is a member of pterocarpans and a member of phenols.
The molecule <smiles>C1[C@]2([C@]3([H])COC([C@@]4([C@@]([C@]3(CC[C@@]2([C@](C1)([C@@H]([C@H]([C@@H]([C@H](C(C)CO)C)O)O)C)[H])C)[H])(C[C@H]([C@H](C4)O)O)C)[H])=O)[H]</smiles> is A brassinosteroid that is brassinolide carrying an additional hydroxy substituent at position 26. It has the role of Arabidopsis thaliana metabolite. Its functional parent is brassinolide.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as brassinosteroid, 26-hydroxy steroid, 2alpha-hydroxy steroid, 22-hydroxy steroid, 23-hydroxy steroid.
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)CS(=O)(=O)[O-])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and sulfonate OH groups of sulfoacetyl-CoA; major species at pH 7.3. It is a conjugate base of a sulfoacetyl-CoA.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)OC(O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear amino tetrasaccharide comprising alpha-L-fucosyl, beta-D-galactosyl, N-acetyl-beta-D-galactosaminyl and (at the reducing end) N-acetyl-D-glucosamine residues linked successively (1->2), (1->3) and (1->3). It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>C=1C=CC=C(C1OC)OS([O-])(=O)=O</smiles> is A phenyl sulfate oxoanion that is the conjugate base of guaiacol 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>C1COCCN1CCCN</smiles> is a member of the class of morpholines that is morpholine substituted by a 3-aminopropyl group a the N atom. It is a member of morpholines and a primary amino compound. It derives from a morpholine.
The molecule <smiles>Oc1ccccc1O</smiles> is A  benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other. It has the role of genotoxin. It has the role of allelochemical. It has the role of plant metabolite. It is a conjugate acid of catecholate(1-). It is also related to or classified as catechols .
The molecule <smiles>C[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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-])O)O</smiles> is tetraanion of (R)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a (R)-3-hydroxyacyl-CoA(4-) and a short-chain (R)-3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxybutanoyl-CoA.
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</smiles> is N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-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-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>O=C(CCCCCCCCC)CCCCCC(O)=O</smiles> is 7-Keto palmitic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C=1C=CC=C(C1OC)OS(O)(=O)=O</smiles> is an aryl sulfate that is catechol in which the two phenolic hydrogens are replaced by methyl and sulfo groups. Its functional parent is catechol. It is a conjugate acid of guaiacol sulfate(1-). It is also related to or classified as monomethoxybenzene, aryl sulfate.
The molecule <smiles>C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3CC(=O)C(=O)O</smiles> is a pyruvic acid having a 5-benzyloxyindol-3-yl group at the 3-position. It derives from a pyruvic acid. It is a conjugate acid of a 3-(5-benzyloxyindol-3-yl)pyruvate.
The molecule <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](OS(O)(=O)=O)[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@@H]1O)COS(O)(=O)=O</smiles> is (2R,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[(2R,3R,4R,5R,6S)-6-hydroxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid. It is also related to or classified as carbohydrate sulfate, disaccharide derivative.
The molecule <smiles>OC[C@H]1O[C@@H](SC(Cc2c[nH]c3cccc(O)c23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an indolylmethylglucosinolic acid that is glucobrassicin bearing a hydroxy substituent at position 4 on the indole ring. Its functional parent is glucobrassicin. It is a conjugate acid of 4-hydroxyglucobrassicin(1-). It is also related to or classified as indolyl carbohydrate, indolylmethylglucosinolic acid.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)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)O)NC(=O)C)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide that consists of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).
The molecule <smiles>COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O</smiles> is A methoxynaphthalene that is 2-methoxynaphthalene substituted by a carboxy ethyl group at position 6. Naproxen is a non-steroidal anti-inflammatory drug commonly used for the reduction of pain, fever, inflammation  and stiffness caused by conditions such as osteoarthritis, kidney stones, rheumatoid arthritis, psoriatic arthritis, gout, ankylosing spondylitis, menstrual cramps, tendinitis, bursitis, and for the treatment of primary dysmenorrhea. It works by inhibiting both the COX-1 and COX-2 enzymes. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of xenobiotic. It has the role of gout suppressant. It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. It has the role of environmental contaminant. It has the role of drug allergen. It is a conjugate acid of naproxen(1-). It is also related to or classified as monocarboxylic acid, methoxynaphthalene.
The molecule <smiles>C=C(C(=O)[O-])OP(=O)(O)O</smiles> is a monocarboxylic acid anion resuting from selective deprotonation of the carboxy group of phosphoenolpyruvic acid. It has a role as a human metabolite and a fundamental metabolite. It derives from an acrylate. It is a conjugate base of a phosphoenolpyruvic acid.
The molecule <smiles>O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC(OC)=C(O)C=C2)C1OC=3C=4C[C@H](O)[C@H](OC4C=C(O)C3)C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is Catechin 5-O-(2-feruloyl-6-p-coumaroyl-beta-D-glucopyranoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>CC(C)(C)NC[C@@H](O)COc1nsnc1N1CCOCC1</smiles> is the (R)-(+) (less active) enantiomer of timolol. It is also related to or classified as timolol .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC</smiles> is a triacylglycerol 46:0 in which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl, octadecanoyl and dodecanoyl respectively.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(O)=O</smiles> is A 3-oxo monocarboxylic acid comprised of pristanic acid with an oxo group at C-3.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as 3-oxo fatty acid, methyl-branched fatty acid.
The molecule <smiles>C1=CC(=CC2=C1C=C(C=C2)[C@@H](C(=O)O)C)OS(O)(=O)=O</smiles> is A member of the class of naphthalenes that is naproxen in which the methoxy group has been replaced by a sulfooxy group. It has the role of drug metabolite. It has the role of fungal xenobiotic metabolite. Its functional parent is naproxen. It is a conjugate acid of desmethylnaproxen sulfate anion. It is also related to or classified as monocarboxylic acid, naphthalenes, aryl sulfate.
The molecule <smiles>CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)SC#N)C(=O)O.[Cl-]</smiles> is an organic chloride salt. It has a role as a fluorochrome. It contains a tetramethylrhodamine thiocyanate cation. It derives from a rhodamine 110.
The molecule <smiles>[H]C(CCCCCCCC)=C([H])C(O)=O</smiles> is an undecenoic acid having its double bond in the 2-position. It is also related to or classified as undecenoic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a glutamyl-L-amino acid that is the N-(L-alpha-glutamyl) derivative of L-leucine. It has a role as a human urinary metabolite.
The molecule <smiles>OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an indolylmethylglucosinolic acid that is 1-thio-beta-D-glucopyranose having a 2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl group attached to the anomeric sulfur. It is a conjugate acid of glucobrassicin(1-). It is also related to or classified as indolyl carbohydrate, indolylmethylglucosinolic acid.
The molecule <smiles>CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O</smiles> is JMV 390-1. It has the role of non-narcotic analgesic. It has the role of protease inhibitor. It is also related to or classified as dipeptide .
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined by a (1->3) glycosidic bond. Its functional parent is N-acetyl-beta-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide, glycosylglucose derivative.
The molecule <smiles>CCCCC/C=C/C(C)=O</smiles> is an enone that is (E)-3-nonene in which the two methylene hydrogens at position 2 have been replaced by an oxo group. It has the role of fumigant. It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor. It is also related to or classified as enone .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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-])O</smiles> is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of gamma-linolenoyl-CoA. It has a role as a human metabolite. It is a gamma-linolenoyl bioconjugate and an octadecatrienoyl-CoA(4-). It is a conjugate base of a gamma-linolenoyl-CoA.
The molecule <smiles>O=C(CCCCCCCCCCCCCCCC(O)=O)CC/C=C\CCCCC</smiles> is 17-Oxo-20Z-hexacosenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CC1=CC(=CC(=C1)OC2=CC(=CC(=C2O)O)C)O</smiles> is a catechol that is 5-methylbenzene-1,2-diol bearing a 3-hydroxy-5-methylphenoxy substituent at position 3. It has a role as a metabolite, an antimalarial, an anti-HSV-1 agent, an antimycobacterial drug and an antineoplastic agent. It is a member of catechols and an aromatic ether. It derives from a diphenyl ether.
The molecule <smiles>CCC[NH2+][C@H]1CCC2=C(C1)SC(=[NH+]2)N</smiles> is an ammonium ion resulting from the protonation of two most basic nitrogens of pramipexole. It is a conjugate acid of a pramipexole.
The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@@](CCCC(OC(=O)C)C(C/C=C/C3=CC=CC=C3)C)(O[C@H]1C(=O)OC)[C@H]([C@@H]2OC(=O)CCCCCCCCC4=CC=CC=C4)O)C(=O)O</smiles> is F-10863D. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[N+](C)(C)C)(=O)[O-])O</smiles> is A PC(18:3/0:0) in which the 1-acyl group is specified as alpha-linolenoyl. It is also related to or classified as lysophosphatidylcholine (18:3/0:0) . It is also related to or classified as alpha-linolenoyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC</smiles> is a phosphatidylcholine 14:0 in which both acyl groups are specified as heptanoyl. It has a role as a detergent. It derives from a heptanoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10R)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H](COP(=O)(O)O)O)O</smiles> is an optically active glycerol 1-phosphate having (S)-configuration. It has a role as an archaeal metabolite. It is a member of sn-glycerol 1-phosphates and a glycerol 1-phosphate. It is a conjugate acid of a sn-glycerol 1-phosphate(2-). It is an enantiomer of a sn-glycerol 3-phosphate.
The molecule <smiles>OC(CCCCCCCCCCCCCC(O)=O)CO</smiles> is Ustilic acid A. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C(CCCCCC)C(=CC=O)[H]</smiles> is A decenal in which the C=C bond is located at the 2-3 position.  It is also related to or classified as enal . It is also related to or classified as decenals.
The molecule <smiles>CC1C2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)OC(=O)C6=CC=CO6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a sesquiterpene alkaloid that is a macrolide incorporating a substituted pyridine and dihydroagarofuran moieties. Isolated from root barks of Tripterygium hypoglaucum, it exhibits anti-HIV activity. It has a role as an anti-HIV agent and a plant metabolite. It is a dihydroagarofuran sesquiterpenoid, an acetate ester, a 2-furoate ester, a macrolide, a sesquiterpene alkaloid and a pyridine alkaloid.
The molecule <smiles>O1[C@@H](CCC2=C1C=C(OC)C=C2OC)C3=CC(OC)=C(O)C=C3</smiles> is (2S)-4'-Hydroxy-5,7,3'-trimethoxyflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@](CO)([C@@H](COP(=O)(O)O)O)O</smiles> is a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2-C-methyl-D-erythritol 4-phosphate(2-).
The molecule <smiles>C(CCCCCC)/C=C/C=O</smiles> is A dec-2-enal in which the olefinic double bond has E configuration. It has the role of mutagen. It has the role of nematicide. It has the role of alarm pheromone. It is also related to or classified as 2-decenal .
The molecule <smiles>C1=CC(=C(C=C1N)C=O)O</smiles> is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group. It is a member of benzaldehydes, a member of phenols, a substituted aniline and a primary amino compound. It derives from a salicylaldehyde.
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)S(=O)(=O)C</smiles> is N-[(3R,9R,10R)-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]-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]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is 4,4,4-trifluoro-N-[(3S,9R,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>OC(CCCCCCCCCCCCCC(O)=O)CCCCCCCCCC</smiles> is 15-Hydroxy-pentacosanoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O)O</smiles> is a (3R)-3-hydroxybutanoic acid oligomer resulting from the formal repeated intermolecular condensation of the hydroxy and carboxy groups of (3R)-3-hydroxybutanoic acid to give a chain in which five units of the monomer are linked together by four ester bonds. It derives from a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid. It is a conjugate acid of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate.
The molecule <smiles>NCCNCCNCCN</smiles> is A polyazaalkane that is decane in which the carbon atoms at positions 1, 4, 7 and 10 are replaced by nitrogens. It has the role of copper chelator. It is also related to or classified as tetramine, polyazaalkane.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)/C=C/C3=CC(O)=C(OC)C=C3)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>C1(=C(C(=O)C1=O)O)O</smiles> is a carbon oxoacid that consists of 1,2-diketocyclobut-3-ene bearing two enolic hydroxy substituents at positions 3 and 4. It has a role as a metabolite. It is a carbon oxoacid and an alicyclic ketone. It is a conjugate acid of a hydrogensquarate.
The molecule <smiles>[O-]C(=O)C[C@]1(OC(=O)C=C1)C([O-])=O</smiles> is dicarboxylate anion of (R)-2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid. It is also related to or classified as dicarboxylic acid dianion .