mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-acyl-2-linoleoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as stearoyl (octadecanoyl). Its functional parent is octadecanoic acid. It is a conjugate acid of 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate(2-). It is also related to or classified as phosphatidic acid 36:2 . It is also related to or classified as 1-acyl-2-linoleoyl-sn-glycero-3-phosphate .
The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)OP(O)(=O)O)O)O)(=O)O)COC(=O)CCCCCCCCCCCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4-phosphate  in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. Its functional parent is arachidonic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4-phosphate .
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC[C@@H](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-) obtained by deprotonation of phosphate and diphosphate functions of (2R)-pristanoyl-CoA; major species at pH 7.3. It is also related to or classified as multi-methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NC(CO)[C@@H](C)O)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)O</smiles> is octreotide. It has the role of hormone agonist. It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 2,2'-dilysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,1'-dioleyl 2,2'-dilysocardiolipin; major species at pH 7.3. It is also related to or classified as 2,2'-dilysocardiolipin(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. Its functional parent is oleic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4-phosphate .
The molecule <smiles>CCCCCc1cc(O)c2[C@@H]3C=C(CO)CC[C@H]3C(C)(C)Oc2c1</smiles> is A phytocannabinoid that is Delta(9)-tetrahydrocannabinol in which the methyl group at C-11 has been hydroxylated. Major metabolite of Delta(9)-tetrahydrocannabinol. It has the role of human xenobiotic metabolite. Its functional parent is Delta(9)-tetrahydrocannabinol. It is also related to or classified as phytocannabinoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. Its functional parent is arachidonic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate .
The molecule <smiles>O[C@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1CS(O)(=O)=O</smiles> is A carbohydrate sulfonate that is D-fructofuranose-1-phosphate in which the hydroxy group at at position 6 is replaced by a sulfo group. It has the role of metabolite. Its functional parent is D-fructofuranose. It is a conjugate acid of 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate(3-). It is also related to or classified as carbohydrate phosphate, carbohydrate sulfonate.
The molecule <smiles>OC(CS(O)(=O)=O)C=O</smiles> is an alkanesulfonic acid  that is propanal carrying hydroxy and sulfo substituents at positions 2 and 3 respectively. Its functional parent is propanal. It is a conjugate acid of 3-sulfolactaldehyde(1-).  It is also related to or classified as secondary alcohol . It is also related to or classified as propanals, alkanesulfonic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate(2-). It is also related to or classified as phosphatidic acid 40:6 . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. Its functional parent is oleic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate .
The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having N-hydroxy-beta-L-evernosamine as the sugar component. It is a conjugate acid of dTDP-N-hydroxy-beta-L-evernosamine(2-). It is also related to or classified as dTDP-sugar . It is also related to or classified as hydroxylamines.
The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having 2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose as the sugar component. It is a conjugate acid of dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose(2-). It is also related to or classified as dTDP-sugar . It is also related to or classified as nitroso compound.
The molecule <smiles>COc1ccc(CC(O)C(=O)c2ccc(OC)cc2O)cc1</smiles> is A member of the class of  dihydrochalcones that is dihydrochalcone substituted by a hydroxy group at position 2', methoxy groups at positions 4 and 4' and a hydroxy group at position alpha- to the ketonic group. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, dihydrochalcones.
The molecule <smiles>CCCCCc1cc(O)c2[C@@H]3C=C(CC[C@H]3C(C)(C)Oc2c1)C(O)=O</smiles> is A phytocannabinoid that is Delta(9)-tetrahydrocannabinol in which the C-11 methyl has been fully oxidised to a carboxy group. Further enzymatic oxidation product of 11-hydroxy-Delta(9)-tetrahydrocannabinol. It has the role of human xenobiotic metabolite. Its functional parent is Delta(9)-tetrahydrocannabinol. It is also related to or classified as phytocannabinoid.
The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having beta-L-evernosamine as the sugar component. It is a conjugate acid of dTDP-beta-L-evernosamine(1-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>CCCCCCCCCCCC\C=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 monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (E)-2-methylpentadec-2-enoyl-CoA; major species at pH 7.3. It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A nicotinamide dinucleotide that is NADPH in which the anomeric centre of the ribosyldihydronicotinamide moiety has alpha- rather than beta-configuration. It is a conjugate acid of alpha-NADPH(4-). It is also related to or classified as nicotinamide dinucleotide.
The molecule <smiles>NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A nicotinamide dinucleotide that is NADH in which the anomeric centre of the ribosyldihydronicotinamide moiety has alpha- rather than beta-configuration. It is a conjugate acid of alpha-NADH(2-). It is also related to or classified as nicotinamide dinucleotide.
The molecule <smiles>Cc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6. It has the role of explosive. Its functional parent is m-xylene. Its functional parent is 1,3,5-trinitrobenzene. It is also related to or classified as C-nitro compound.
The molecule <smiles>CC(C)OP(C)(=O)OC(C)C</smiles> is an organic phosphonate that is the diisopropyl ester of methylphosphonic acid. Its functional parent is methylphosphonic acid. It is also related to or classified as organic phosphonate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and 8-epi-prostaglandin F2alpha respectively. Its functional parent is octadecanoic acid. Its functional parent is 8-epi-prostaglandin F2alpha. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCOc1ccc2NC(C)(C)C=C(C)c2c1</smiles> is A quinoline that is 1,2-dihydroquinoline bearing three methyl substituents at position 2, 2 and 4 as well as an ethoxy substituent at position 6. It has the role of geroprotector. It has the role of herbicide. It has the role of genotoxin. It has the role of neuroprotective agent. It has the role of Hsp90 inhibitor. It has the role of UDP-glucuronosyltransferase activator. It has the role of food antioxidant. It has the role of antifungal agrochemical. It is also related to or classified as quinolines, aromatic ether.
The molecule <smiles>CCOP(=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC</smiles> is an organic phosphonate that is the tetraethyl ester of  [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl]bis(phosphonic acid). It has the role of pregnane X receptor agonist. It is also related to or classified as phenols . It is also related to or classified as organic phosphonate.
The molecule <smiles>Cc1c(c(C)c(c(c1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O</smiles> is A C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6 as well as a tert-butyl group at position 5. It has the role of fragrance. It has the role of carcinogenic agent. It has the role of explosive. Its functional parent is m-xylene. Its functional parent is 1,3,5-trinitrobenzene. It is also related to or classified as C-nitro compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)CC(O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO</smiles> is A branched amino octasaccharide consisting of a linear hexasaccharide chain of alpha-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->4), (1->3), (1->4), (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 mutant of the core oligosaccharide of Neisseria meningitidis. It is also related to or classified as amino octasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl and 8-epi-prostaglandin F2alpha respectively. Its functional parent is hexadecanoic acid. Its functional parent is 8-epi-prostaglandin F2alpha. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>Cc1c(ssc1=S)-c1cnccn1</smiles> is A 1,2-dithiole that is 3H-1,2-dithiole-3-thione substituted at positions 4 and 5 by methyl and pyrazin-2-yl groups respectively. It has the role of antioxidant. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It has the role of antineoplastic agent. It has the role of schistosomicide drug. It has the role of protective agent. It has the role of neurotoxin. It has the role of angiogenesis modulating agent. It has the role of antimutagen. It is also related to or classified as pyrazines, 1,2-dithiole.
The molecule <smiles>[O-][N+](=O)N1C2C3N(C4C(N3[N+]([O-])=O)N(C(C1N4[N+]([O-])=O)N2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A polycyclic cage that is hexaazaisowurtzitane in which all six amino hydrogens are replaced by nitro groups. It has the role of explosive. It is also related to or classified as polycyclic cage, N-nitro compound.
The molecule <smiles>Oc1ccc(\C=C\C(=O)c2ccc(O)c(O)c2O)cc1O</smiles> is A member of the class of  chalcones that is  trans-chalcone substituted by hydroxy groups at positions 3, 4, 2', 3', and 4' respectively. It has the role of plant metabolite. Its functional parent is trans-chalcone.  It is also related to or classified as chalcones . It is also related to or classified as benzenetriol.
The molecule <smiles>C[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O)O[C@@H]2C(N)=O)[C@H](O)[C@@H](O)[C@@H]1NC=O</smiles> is an amino disaccharide consisting of a 4-deoxy-4-formamido-beta-D-quinovosyl residue linked (1->4) to a 2-acetamido-2-deoxy-alpha-D-galactopyranuronamide residue at the reducing end. It is also related to or classified as amino disaccharide.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O</smiles> is A 2-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 2-oleoyl-sn-glycero-3-phosphoserine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3. It is also related to or classified as 2-acyl-sn-glycero-3-phosphoserine(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as linoleoyl. It has the role of mouse metabolite. Its functional parent is linoleic acid. It is a conjugate acid of 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is also related to or classified as 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol . It is also related to or classified as phosphatidylinositol(18:0/18:2) .
The molecule <smiles>C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](NC=O)[C@@H](C)O[C@H]2O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O)O[C@@H]3C(N)=O)O[C@@H]2C(N)=O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(C)=O)C(N)=O)[C@H](O)[C@H]2NC(C)=O)C(N)=O)[C@@H]1O</smiles> is an amino hexasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galacturonamide, 2-acetamido-2-deoxy-alpha-D-galacturonamide, 2-acetamido-2-deoxy-beta-D-quinovose, 4-deoxy-4-formamido-beta-D-quinovose, 2-acetamido-2-deoxy-alpha-D-galacturonamide and 2-acetamido-2-deoxy-alpha-D-galacturonamide residues linked in a (1->4), (1->3), (1->2), (1->4), (1->4) sequence. It is also related to or classified as amino hexasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. Its functional parent is oleic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 5-phosphate .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. Its functional parent is linoleic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 5-phosphate .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as oleoyl. Its functional parent is oleic acid. It is a conjugate acid of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is also related to or classified as 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol .
The molecule <smiles>C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O</smiles> is an organic cation that is the conjugate acid of novamethymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of novamethymycin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>N1=C(C2=C(NC3=CC=CC=C13)SC(=C2)C)N4CCN(CC4)C</smiles> is A benzodiazepine that is 10H-thieno[2,3-b][1,5]benzodiazepine substituted by a methyl group at position 2 and a 4-methylpiperazin-1-yl group at position 4. It has the role of histamine antagonist. It has the role of serotonergic antagonist. It has the role of dopaminergic antagonist. It has the role of muscarinic antagonist. It has the role of antiemetic. It has the role of serotonin uptake inhibitor. It has the role of second generation antipsychotic. It is also related to or classified as benzodiazepine, N-arylpiperazine, N-methylpiperazine.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as linoleoyl. Its functional parent is linoleic acid. It is a conjugate acid of 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 5-phosphate .
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol in which both phosphatidyl acyl groups are specified as linoleoyl. Its functional parent is linoleic acid. It is a conjugate acid of 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol .
The molecule <smiles>C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O</smiles> is an organic cation that is the conjugate acid of novapikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of novapikromycin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. Its functional parent is arachidonic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 5-phosphate .
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-alkyl-2-acyl-sn-glycero-3-phosphate in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and arachidonoyl respectively. Its functional parent is arachidonic acid. It is a conjugate acid of 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1-alkyl-2-acyl-sn-glycerol 3-phosphate .
The molecule <smiles>CC(C)CCCCCCCCCC(O)=O</smiles> is A branched-chain saturated fatty acid comprising dodecanoic (lauric) acid substituted at position 11 by a methyl group. It is a conjugate acid of isotridecanoate.  It is also related to or classified as medium-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-alkyl-2-acyl-sn-glycero-3-phosphate in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and oleoyl respectively. Its functional parent is oleic acid. It is a conjugate acid of 1-palmityl-2-oleoyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1-alkyl-2-acyl-sn-glycerol 3-phosphate .
The molecule <smiles>C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> is an organic cation obtained by protonation of the tertiary amino function of neopikromycin; major species at pH 7.3. It has the role of bacterial metabolite. It is a conjugate acid of neopikromycin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)CC(O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN</smiles> is A branched oligosaccharide phosphate comprising a D-galactose residue, a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the lgtA mutant of the core oligosaccharide of Neisseria meningitidis. It is also related to or classified as oligosaccharide phosphate, amino hexasaccharide.