mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC[C@](C)(O)C=C</smiles> is an edaxadiene in which the carbon bearing the hydroxy group has S configuration. It is also related to or classified as edaxadiene .
The molecule <smiles>CC1=CC2=C(C(=C3CCN(CC3)C(=O)CC4=CC=NC=C4)C5=C(CC2)C=C(C=C5)Cl)N=C1</smiles> is a benzocycloheptapyridine that consists of 8-chloro-3-methyl-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine bearing a 1-(pyridin-4-ylacetyl)piperidin-4-ylidene group at position 11. It is an organochlorine compound, a benzocycloheptapyridine, a N-acylpiperidine and a member of pyridines.
The molecule <smiles>CC(C)C[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)N</smiles> is an L-leucine derivative that is the ester obtained by formal condensation of the carboxy group of L-leucine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-leucine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-).
The molecule <smiles>OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@@H]1O</smiles> is 2-deoxy-2-fluoro-D-glucopyranose. Its functional parent is D-glucopyranose. It is also related to or classified as 2-deoxy-2-fluoro-D-glucose . It is also related to or classified as 2-deoxy-2-fluorohexopyranose .
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=N3)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)=CCOc1cc(O)c2C(=O)CC(Oc2c1CC=C(C)C)c1ccc(O)cc1O</smiles> is A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 2' and 4', a prenyl group at position 8 and a prenyloxy group at position 7. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity towards KB epidermoid carcinoma cell line. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as trihydroxyflavanone.
The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)C(=N/OC)\c1ccco1</smiles> is A  monocarboxylic acid amide obtained by formal condensation between N-butyl-L-alaninamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is also related to or classified as secondary carboxamide .  It is also related to or classified as oxime O-ether . It is also related to or classified as furans, L-alanine derivative.
The molecule <smiles>CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C</smiles> is an indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by single methyl groups at C-2 and C-6, by an isopropyl group at C-3 and by an acetyl group at C-6. It is a constituent of musk odorant. It has a role as an odorant receptor agonist and a fragrance. It is a member of indanes, a methyl ketone and an aromatic ketone.
The molecule <smiles>C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a thiouridine in which the oxygen replaced by sulfur is that at C-2. It is a thiouridine and a nucleoside analogue.
The molecule <smiles>CCCCCCCC(C(=O)O)O</smiles> is a monohydroxy fatty acid that is nonanoic acid with a hydroxy group substituted at position C-2. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a medium-chain fatty acid. It derives from a nonanoic acid.
The molecule <smiles>CN(\C=C\CC=C)C(=O)CCCCCCCC\C=C\[C@H](CSSC[C@H](NC(C)=O)\C=C\CCCCCCCCC(=O)N(C)\C=C\CC=C)NC(C)=O</smiles> is an organic disulfide that results from the dimerization of (10E,12R)-12-(acetylamino)-N-methyl-N-[(1E)-penta-1,4-dien-1-yl]-13-sulfanyltridec-10-enamide. Isolated from Lyngbya majuscula and Schizothrix, it exhibits antineoplastic acitivity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide .  It is also related to or classified as organic disulfide . It is also related to or classified as acetamides.
The molecule <smiles>[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC[C@@](C)(O)C=C</smiles> is an edaxadiene in which the carbon bearing the hydroxy group has R configuration. It is also related to or classified as edaxadiene .
The molecule <smiles>CCC1CC(=O)N1</smiles> is A beta-lactam that is azetidin-2-one substituted by an ethyl group at position 4. It is also related to or classified as beta-lactam .
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](N)O</smiles> is a tryptamine derivative in which a hydroxy group attached to the same carbon as the primary amino group (the S-enantiomer).
The molecule <smiles>C1=NC(=C(N1)C[C@@H](C(=O)O)N)S(=O)C[C@@H](C(=O)O)N</smiles> is a L-cysteine derivative that is L-cysteine sulfoxide in which the hydrogen attached to sulfur is replaced by a 5-L-histidyl group. It has a role as a marine metabolite. It is a sulfoxide, a L-cysteine derivative, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a S-(5-histidyl)cysteine sulfoxide dizwitterion.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@@H](C[C@@H](CC(=O)[O-])O)O)C3=CC=C(C=C3)F.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of (3S,5R)-fluvastatin by a sodium ion. It is an organic sodium salt and a statin (synthetic). It contains a (3S,5R)-fluvastatin(1-). It is an enantiomer of a (3R,5S)-fluvastatin sodium.
The molecule <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@]2([H])[C@]3([H])CC[C@]3(C)[C@]([H])(CC[C@@]23[H])[C@H](C)CC[C@@H](CC)C(C)C)O[C@H](CO)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H]1O</smiles> is A steroid saponin that is beta-sitosterol substituted by a 3-O-hexacosanoyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Acer okamotoanum, it exhibits anti-complement activity. It has the role of plant metabolite. Its functional parent is sitosterol. Its functional parent is hexacosanoic acid. It is also related to or classified as beta-D-glucoside . It is also related to or classified as steroid saponin, monosaccharide derivative.
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=C[C@@H](O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C</smiles> is the pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of beta-amyrin. Its functional parent is beta-amyrin.  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@@H](C(CC[C@]13CO3)=O)O</smiles> is 5-dehydro-6-demethoxy-6-hydroxyfumagillol.   It is also related to or classified as secondary alcohol . It is also related to or classified as spiro-epoxide, sesquiterpenoid, cyclic ketone.
The molecule <smiles>CC1([C@@H](N(CCS1)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=NC=C3)C(=O)NO)C</smiles> is a hydroxamic acid that is (3S)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide in which the hydrogen attached to the thiomorpholine nitrogen has been replaced by a [4-(pyridin-4-yloxy)phenyl]sulfonyl group. It is a selective inhibitor with of matrix metalloproteinases (MMPs) 2, 3, 9, 13, and 14. It has a role as an antineoplastic agent, a matrix metalloproteinase inhibitor and an EC 3.4.24.35 (gelatinase B) inhibitor. It is a hydroxamic acid, a member of thiomorpholines, a sulfonamide, an aromatic ether and a member of pyridines. It is a conjugate base of a prinomastat(1+).
The molecule <smiles>CC(C)NCC(COC1=CC=CC2=C1C=CN2)O</smiles> is a member of the class of indols which is the 2-hydroxy-3-(isopropylamino)propyl ether derivative of 1H-indol-4-ol. It has a role as a serotonergic antagonist, a beta-adrenergic antagonist, an antihypertensive agent, a vasodilator agent and an antiglaucoma drug. It is a member of indoles and a secondary amine.
The molecule <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])CC(CC[C@]13CO3)=O</smiles> is 5-dehydro-6-demethoxyfumagillol. It is also related to or classified as spiro-epoxide, sesquiterpenoid, cyclic ketone.
The molecule <smiles>OC(=O)C(=O)CCCC(=O)c1ccccc1</smiles> is A dioxo monocarboxylic acid consisting of 6-phenylhexanoic acid having the two oxo groups at the 2- and 6-positions. Its functional parent is hexanoic acid. It is a conjugate acid of 2,6-dioxo-6-phenylhexanoate. It is also related to or classified as dioxo monocarboxylic acid.
The molecule <smiles>[H]C(=O)[C@H]([18F])[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is 2-deoxy-2-((18)F)fluoro-aldehydo-D-glucose. It is also related to or classified as 2-deoxy-2-((18)F)fluoro-D-glucose . It is also related to or classified as 2-deoxy-2-fluoro-aldehydo-D-glucose .
The molecule <smiles>CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical and a nematicide. It derives from a 1-phenyl-1H-1,2,4-triazol-3-ol.
The molecule <smiles>[H][C@]12C[C@]3([H])C(=C)C(=O)O[C@@]3([H])[C@H](O)\C(C)=C\CC\C(C)=C\CC[C@@]1(C)O2</smiles> is A cembrane diterpenoid isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as macrocycle . It is also related to or classified as cembrane diterpenoid.
The molecule <smiles>COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A carboxylic ester obtained by formal condensation of 9-(alpha-D-galactosyloxy)nonanoic acid and methanol. It is also related to or classified as methyl ester . It is also related to or classified as alpha-D-galactoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>CCCCC/C=C/C=C/C(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@]3([C@@H]([C@H]2OC(=O)/C=C/C=C/C[C@@H](/C(=C/C=C/CC[C@@H](C)CC)/C)O)O)C4=C(CO3)C=C(C=C4O)O)CO)O)O)O</smiles> is a papulacandin substituted by a (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position and a (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoyl chain at the O-(3) position. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a disaccharide derivative and an organic heterotricyclic compound. It derives from a (2E,4E)-deca-2,4-dienoic acid and an alpha-lactose.
The molecule <smiles>CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O.CS(=O)(=O)O</smiles> is a methanesulfonate (mesylate) salt prepared from equimolar amounts of nelfinavir and methanesulfonic acid. It is used for treatment of HIV and also exhibits some anticancer properties. It has a role as a HIV protease inhibitor and an antineoplastic agent. It contains a nelfinavir(1+).
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3</smiles> is N-[(5R,6S,9S)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12C\C(C)=C\CC\C(C)=C\CC[C@@]3(CO)O[C@@]3([H])C[C@]1([H])C(=C)C(=O)O2</smiles> is A cembrane diterpenoid isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as primary alcohol . It is also related to or classified as epoxide . It is also related to or classified as gamma-lactone . It is also related to or classified as macrocycle . It is also related to or classified as cembrane diterpenoid.
The molecule <smiles>O=C1CCC(=O)N1OC(=O)C1CCC(CC1)CN1C(=O)C=CC1=O</smiles> is an N-hydroxysuccinimide ester derived from 4-(N-maleimidomethyl)cyclohexane-1-carboxylic acid. It is also related to or classified as N-hydroxysuccinimide ester . It is also related to or classified as maleimides.
The molecule <smiles>CCOC1=CC=CC=C1O</smiles> is an aromatic ether that is catechol in which one of the hydroxy groups has been alkylated to give the corresponding ethyl ether. A low-melting (20-25 ℃), high-boiling (216-217 ℃) smoke flavour compound. It has a role as a flavouring agent. It is an aromatic ether, a volatile organic compound and a member of phenols. It derives from a catechol.
The molecule <smiles>OCC(Cl)(Cl)Cl</smiles> is 2,2,2-trichloroethanol. It has the role of mouse metabolite. It is also related to or classified as chloroethanol.
The molecule <smiles>CCCCCC1=C(C(=CC(=C1)O)[O-])C(=O)O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of olivetolic acid. The major species at pH 7.3. It is a conjugate base of an olivetolic acid.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is A mannotriose consisting of three D-mannose units joined by sequential beta-(1->2)- and alpha-(1->2)-linkages. It is also related to or classified as mannotriose.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3</smiles> is 1-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12C[C@]3([H])C(=C)C(=O)O[C@@]3([H])[C@@H](O)\C(C)=C\CC\C(C)=C\CC[C@@]1(CO)O2</smiles> is A cembrane diterpenoid that is an epimer of sinularolide B at C-3. Isolated from Sinularia gibberosa and has been found to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as primary alcohol . It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as macrocycle . It is also related to or classified as cembrane diterpenoid.
The molecule <smiles>CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1</smiles> is coumarin carrying a methyl group at C-4 and a succinyl-leucyl-tryrosyl side-chain at C-7. It has the role of peptidomimetic. It is also related to or classified as coumarins.
The molecule <smiles>CN1C2=CN=C3C=CC(=CC3=C2N(C1=O)C4=CC(=C(C=C4)N5CCNCC5)C(F)(F)F)C6=CN=C(C=C6)OC</smiles> is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 3-trifluoromethyl-4-(piperazin-1-yl)phenyl group and at position 8 by a 6-methoxypyridin-3-yl group. A dual PI3K/mTOR inhibitor. It has a role as an antineoplastic agent, a mTOR inhibitor and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is an imidazoquinoline, a N-arylpiperazine, a member of pyridines, an organofluorine compound and an aromatic ether. It is a conjugate base of a BGT226(1+).
The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A linear trisaccharide consisting of three D-mannose units joined by beta-(1->2)-linkages (with alpha-configuration at the reducing-end anomeric centre). Present in the cell wall phosphomannan of Candida albicans. It has the role of epitope. It is also related to or classified as mannotriose.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34CO</smiles> is a 3-oxo Delta(4)-steroid that is testosterone which is substituted by a hydroxy group at positions 19. It has a role as a mouse metabolite. It is a 19-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a testosterone.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CCC)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@H]1[C@@H](O)C(NC(=N)CNC=O)O[C@@H]1COP(O)(O)=O</smiles> is 2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of 2-formamido-N(1)-(5-O-phosphonato-D-ribosyl)acetamidine. It is also related to or classified as N-glycosyl compound .  It is also related to or classified as carboxamidine . It is also related to or classified as ribose monophosphate.
The molecule <smiles>[H][C@]12C[C@]3([H])C(=C)C(=O)O[C@@]3([H])[C@H](O)\C(C)=C\CC\C(C)=C\CC[C@@]1(CO)O2</smiles> is A cembrane diterpenoid isolated from Sinularia gibberosa and has been found to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as primary alcohol . It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as macrocycle . It is also related to or classified as cembrane diterpenoid.
The molecule <smiles>[H][C@@]12C[C@H]3[C@@H](C=O)[C@H](C)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N=C24</smiles> is an indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-formyl group in place of the 20beta-ethyl side-chain. It is also related to or classified as indole alkaloid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C</smiles> is a steroid glucosiduronic acid having dehydroepiandrosterone as the steroid component. It has a role as a metabolite. It derives from a beta-D-glucuronic acid and a dehydroepiandrosterone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C18 sphinganine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0).
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 3-position. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>CC(C)=CCc1cc(O)c(C)c(C)c1O</smiles> is A plastoquinol in which a prenyl group is attached to position 5 of 2,3-dimethylhydroquinone. It is also related to or classified as plastoquinol.
The molecule <smiles>CNCc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O</smiles> is A monosaccharide derivative that is 1,4-dihydroxybenzene substituted by a (methylamino)methyl group at position 6 and a beta-D-glucopyranosyloxy residue at position 2. Isolated from Anagallis monelli, it exhibits antimutagenic and antioxidant activities. It has the role of antioxidant. It has the role of metabolite. It has the role of antimutagen. It is also related to or classified as beta-D-glucoside . It is also related to or classified as hydroquinones . It is also related to or classified as secondary amino compound, monosaccharide derivative.
The molecule <smiles>[H][C@@]12C[C@H]3[C@@H](CO)[C@H](C)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N=C24</smiles> is an indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-hydroxymethyl group in place of the 20beta-ethyl side-chain. It is also related to or classified as indole alkaloid.
The molecule <smiles>OC[C@H]1OC(O)[C@@H](F)[C@@H](O)[C@@H]1O</smiles> is 2-deoxy-2-fluoro-D-mannopyranose. Its functional parent is D-mannopyranose. It is also related to or classified as 2-deoxy-2-fluorohexopyranose .
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 hydroxydocosahexaenoic acid that consists of 5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 4-hydroxy substituent. It has a role as a metabolite.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)C(=O)O</smiles> is a benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a phthalate(1-) and a phthalate.
The molecule <smiles>Cc1cc2cc(O)cc(O)c2c(C)n1</smiles> is isoquinoline in which the hydrogens at positions 6 and 8 are substituted by hydroxy groups, and those at positions 1 and 3 are substituted by methyl groups. It is also related to or classified as isoquinolinol.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3-methoxyphenyl)-3-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> is A steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by hydroxy groups at positions 3 and 12, a methyl group at position 4 and oxo groups at positions 7 and 11 (the 3alpha,4alpha,5alpha,12alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as 3alpha-hydroxy steroid .  It is also related to or classified as 11-oxo steroid . It is also related to or classified as 7-oxo steroid . It is also related to or classified as monocarboxylic acid, 12alpha-hydroxy steroid, steroid acid.
The molecule <smiles>[H]C(=O)c1c(OC)cc(\C=C\CCCC\C=C\C=C\C)oc1=O</smiles> is A prosolanapyrone that is prosolanapyrone II in which the hydroxy group has been oxidised to afford the corresponding aldehyde. It is also related to or classified as aldehyde . It is also related to or classified as prosolanapyrone.