mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O</smiles> is an optically active form of ofloxacin having (S)-configuration; an inhibitor of bacterial topoisomerase IV and DNA gyrase. It has the role of antibacterial drug. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of topoisomerase IV inhibitor. It has the role of DNA synthesis inhibitor. It is a conjugate acid of levofloxacin(1-). It is also related to or classified as 9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid . It is also related to or classified as quinolone antibiotic, fluoroquinolone antibiotic.
The molecule <smiles>C(CCN(C)C)(=O)O</smiles> is A beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a dimethylamino group. Its functional parent is N-methyl-beta-alanine. It is also related to or classified as beta-amino acid, tertiary amino compound.
The molecule <smiles>OC1C(C(CCCC(OC)=O)C(=O)C1)/C=C/C=O</smiles> is methyl 4-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-butanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C(CCCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)CO</smiles> is an N-acylsphingosine that has omega-hydroxytriacontanoyl as the acyl group. A bioactive sphingolipid found in the stratum corneum layer of mammalian epidermis. Its functional parent is omega-hydroxytriacontanoic acid. It is also related to or classified as N-(omega-hydroxy-ultra-long chain fatty acyl)sphingosine . It is also related to or classified as omega-hydroxy-ultra-long chain fatty acylceramide . It is also related to or classified as N-acylsphingosine .
The molecule <smiles>C(=O)(N[C@H](C(=O)[O-])COP(OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)O)(=O)[O-])CCCCCCCCCCCCCCC</smiles> is an anionic phospholipid obtained by deprotonation of the carboxy and phosphate groups of N-hexadecanoyl-O-(1-octadecanoyl-sn-glycero-3-phospho)-L-serine; major species at pH 7.3. It is also related to or classified as 1-acyl-2-hydroxy-sn-glycero-3-phospho-(N-acyl)-serine(2-) . It is also related to or classified as anionic phospholipid.
The molecule <smiles>[H]C(=O)C1CC[NH+]2CCCC12</smiles> is A tertiary ammonium ion that is the conjugate acid of 1-formylpyrrolizidine resulting from the protonation of the amino group; Major species at pH 7.3. It is a conjugate acid of 1-formylpyrrolizidine. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>Oc1c([O-])cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> is A flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of baicalein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of antioxidant. It has the role of metabolite. It has the role of radical scavenger. It has the role of hormone antagonist. It has the role of prostaglandin antagonist. It has the role of EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor. It has the role of EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C(=O)(N[C@H](C(=O)[O-])COP(OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(=O)[O-])CCCCCCCCCCCCCCC</smiles> is an anionic phospholipid obtained by deprotonation of the carboxy and phosphate groups of N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine; major species at pH 7.3. Its functional parent is 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-). It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(N-acyl)-serine(2-) . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(O)=C(C=C2)/C=C/C3=CC(O)=CC(O)=C3)CO</smiles> is 2-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-3-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A synthetic alpha-glucosyl-functionalized stereospecifically numbered glycerol phosphate (GroP) oligomer in which the alpha-glucosyl substituent is located at the terminal unit of an sn-3-GroP hexamer. It is also related to or classified as glycerol phosphate oligomer.
The molecule <smiles>C=1C(=C(C=CC1O)O)S(=O)(O)=O.C(C)NCC</smiles> is Etamsylate. It is also related to or classified as organosulfur compound, sulfonic acid derivative.
The molecule <smiles>[C@H]1(CC[C@@]2([C@@]([C@@]13CC=C(CC3)C)([C@H](CC2)C(C)=C)[H])C)C</smiles> is A carbotricyclic compound and diterpene that is 1',2',3',3a',5',6',7',7a'-octahydrospiro[cyclohex-3-ene-1,4'-indene] which is substituted by methyl groups at the 4, 5', and 7a' positions, and by an isopropenyl group at the 3' position. It is produced in the stele of Arabidopsis roots and contributes to the direct defense against root herbivores.  It is also related to or classified as diterpene . It is also related to or classified as spiro compound, carbotricyclic compound.
The molecule <smiles>[2H]C([2H])([2H])[Si](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]</smiles> is A deuterated compound that is tetramethylsilane in which the twelve hydrogens are replaced by deuterium. It has the role of NMR chemical shift reference compound. It is also related to or classified as organosilicon compound, deuterated compound.
The molecule <smiles>OC(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@H](C/C=C\CC)O)O)=O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10R,17S-stereoisomer). Protectin D1 is one of the specialised proresolving mediators. When produced in neural tissues, it is called neuroprotectin D1. It has the role of specialised pro-resolving mediator. It has the role of hepatoprotective agent. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inhibitor. It has the role of PPARgamma agonist. It has the role of human xenobiotic metabolite. It is a conjugate acid of protectin D1(1-). It is also related to or classified as secondary allylic alcohol . It is also related to or classified as dihydroxydocosahexaenoic acid, protectin.
The molecule <smiles>CCCCOC(=O)C(C)OC(=O)CCC</smiles> is A diester resulting from the formal condensation of the carboxy group of 2-(butanoyloxy)propanoic acid with butan-1-ol. It has the role of flavouring agent. It has the role of plant metabolite. Its functional parent is butan-1-ol. Its functional parent is 2-hydroxypropanoic acid. It is also related to or classified as butyrate ester . It is also related to or classified as diester .
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(=O)[C@@H](CCCCCCCCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A long-chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (R)-2-hydroxyhexadecanoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-6-deoxy-alpha-D-allose. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>OC(CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C=C\[C@H](C/C=C\CC)O)O)=O</smiles> is A dihydroxydocosahexaenoic acid that is  (4Z,7Z,11E,13Z,15E,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10S,17S-stereoisomer). A natural isomer of protectin D1, one of the specialised proresolving mediators. It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as dihydroxydocosahexaenoic acid, protectin.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)OCCl</smiles> is loteprednol. It has the role of antilipemic drug.  It is also related to or classified as 11beta-hydroxy steroid . It is also related to or classified as organochlorine compound .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as 17alpha-hydroxy steroid, steroid acid ester, androstanoid.
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@H]([C@H](CC)C)[NH3+])=O)=O)[C@H]([C@H]3O)O</smiles> is L-isoleucyl-AMP zwitterion. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as zwitterion .
The molecule <smiles>C1(=CC([N+](=O)[O-])=C(C([N+](=O)[O-])=C1)C)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is 4-amino-2,6-dinitrotoluene beta-D-glucoside. It is also related to or classified as N-glycosyl compound . It is also related to or classified as nitrotoluene.
The molecule <smiles>[H][C@@]12CCC(=C)[C@@H](CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(C)[C@H]1CC[C@]2([C@@]1([H])CC=C([C@@]3(CC[C@@H](C3=CCC(C)=CC2)C)[H])C)C</smiles> is A sesterterpene that is produced by a sesterterpene synthase from Streptomyces violens. It has the role of bacterial metabolite. It is also related to or classified as sesterterpene . It is also related to or classified as polycyclic olefin, organic tricyclic compound.
The molecule <smiles>OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O</smiles> is A synthetic stereospecifically numbered glycerol phosphate (GroP) oligomer. The structure of an sn-3-GroP hexamer, it can be conjugated to a protein through a 6-aminohexyl linker. It is also related to or classified as glycerol phosphate oligomer.
The molecule <smiles>C=12C(=CC(=CC1)C(C)=O)C3=C(N2CCNC(C)C)C=CC(=C3)C(C)=O</smiles> is A member of the class of carbazoles that is 9H-carbazole which is substituted by acetyl groups at positions 3 and 6, and by a 2-isopropylethyl group on the nitrogen atom (position 9). It is a modulator of histone chaperone FACT (FAcilitates Chromatin Transcription) - interaction of CBL0137 with the FACT complex results in simultaneous NF-kappa beta suppression, Heat Shock Transcription Factor 1 (HSF1) suppression and p53 activation - and shows antitumour effects in animal models of various cancers. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of NF-kappaB inhibitor. It has the role of p53 activator. It is also related to or classified as carbazoles, secondary amino compound, tertiary amino compound, methyl ketone, aromatic ketone.
The molecule <smiles>Oc1ccc(cc1)S(O)(=O)=O</smiles> is an arenesulfonic acid that is phenol substituted by a sulfo group at C-4. Its functional parent is phenol. It is also related to or classified as arenesulfonic acid.
The molecule <smiles>[H]C(=Cc1cccc(O)c1O)C(O)=O</smiles> is 2,3-dihydroxycinnamic acid. Its functional parent is cinnamic acid. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>CCOC(CC(C)C)=O</smiles> is the fatty acid ethyl ester of isovaleric acid. It has the role of metabolite. Its functional parent is isovaleric acid. It is also related to or classified as fatty acid ethyl ester . It is also related to or classified as olefinic compound.
The molecule <smiles>C(C(O)=O)C[C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)O)O)O</smiles> is A member of the class of resolvins that is (6E,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 5 and 17 (the 4S,5R,17S-stereoisomer). It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite.  It is also related to or classified as secondary allylic alcohol . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid, triol.
The molecule <smiles>C(=C/[C@@H](C\C=C/C=C/[C@H](C/C=C\CC)O)O)\C=C\C=C/[C@H](CCC(O)=O)O</smiles> is A member of the class of resolvins that is (5Z,7E,9E,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 11 and 17 (the 4S,11R,17S-stereoisomer). It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite.  It is also related to or classified as secondary allylic alcohol . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid, triol.
The molecule <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC=2C(=O)C3=C(OC2C4=CC=C(O)C=C4)C(=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C3O)CC=C(C)C)C)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> is Diphylloside B. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCC(O)=O</smiles> is A member of the class of resolvins that is (4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 7 and 17 (the 7S,17S-stereoisomer). It has the role of platelet aggregation inhibitor. It has the role of anti-inflammatory agent. It has the role of animal metabolite. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It has the role of human metabolite. It has the role of marine xenobiotic metabolite. It is a conjugate acid of resolvin D5(1-).  It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as diol . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid.
The molecule <smiles>CC([C@H]1CC[C@@]2(C)[C@]1(C=C3[C@@]4(CC[C@@H]([C@]3(C2)[H])C)[C@@H](C)CCC=C4C)[H])C</smiles> is A sesterterpene that is produced by a sesterterpene synthase from Streptomyces violens. It has the role of bacterial metabolite.  It is also related to or classified as sesterterpene . It is also related to or classified as organic tetracyclic compound, polycyclic olefin.
The molecule <smiles>NC(CCCP(O)(O)=O)C(O)=O</smiles> is the 5-phosphono derivative of 2-aminopentanoic acid; acts as an N-methyl-D-aspartate receptor antagonist. It has the role of NMDA receptor antagonist. Its functional parent is 2-aminopentanoic acid. Its functional parent is phosphonic acid. It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>[H]SS[H]</smiles> is disulfane. It is a conjugate acid of disulfanide. It is also related to or classified as sulfur hydride, inorganic disulfide.
The molecule <smiles>OC1C[C@@](O)(CC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C1O)C(O)=O</smiles> is 5-O-trans-caffeoylquinic acid. It is also related to or classified as cinnamate ester, cyclitol carboxylic acid.
The molecule <smiles>C[C@@H](O)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 lactoyl-CoA(4-) in which the lactoyl residue has (R)-configuration. It is also related to or classified as lactoyl-CoA(4-) .
The molecule <smiles>C(C(O)=O)C[C@@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)O)O</smiles> is A member of the class of resolvins that is (5E,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 4 and 17 (the 4S,17S-stereoisomer). It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite.  It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as diol . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid.
The molecule <smiles>CC1=CC(Cl)=CC(C(=O)NC(C)(C)C)=C1NC(=O)C1=CC(OC2CS(=O)(=O)C2)=NN1C1=C(Cl)C=CC=N1</smiles> is A carboxamide resulting from the formal condensation of the carboxy group of 1-(3-chloropyridin-2-yl)-3-[(1,1-dioxidothietan-3-yl)oxy]-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-N-tert-butyl-5-chloro-3-methylbenzamide. It is an insecticide. It is also related to or classified as secondary carboxamide . It is also related to or classified as ether .  It is also related to or classified as sulfone . It is also related to or classified as monochloropyridine . It is also related to or classified as pyrazole insecticide, monochlorobenzenes.
The molecule <smiles>CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/C=C/[C@H](CCC(O)=O)OO</smiles> is A hydroperoxy fatty acid that is (5E,7Z,10Z,13Z,15E,19Z)-docosa-5,7,10,13,15,19-hexaenoic acid carrying a hydroperoxy group at the 4S-position and a hydroxy group at the 17S-position. It is also related to or classified as hydroperoxy polyunsaturated fatty acid . It is also related to or classified as hydroxydocosahexaenoic acid.
The molecule <smiles>CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1</smiles> is lofepramine. It has the role of antidepressant. It is also related to or classified as dibenzoazepine . It is also related to or classified as tertiary amino compound, aromatic ketone, monochlorobenzenes.
The molecule <smiles>OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O</smiles> is A synthetic stereospecifically numbered glycerol phosphate (GroP) oligomer. The structure of an sn-3-GroP pentamer, it can be conjugated to a protein through a 6-aminohexyl linker. It is also related to or classified as glycerol phosphate oligomer.
The molecule <smiles>C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)O)(=O)O</smiles> is A polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosa-4,7,10,13,15,19-hexaenoic acid carrying a hydroxy substituent at the 17S-position. It is a metabolite of docosahexaenoic acid in human blood and mouse brain, and serves as a precursor to 17(S)-resolvins. It has the role of animal metabolite. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is also related to or classified as (4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosahexaenoic acid .
The molecule <smiles>C(C(CCCCCCCCC)C)C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is A medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-methyldodecanoyl-CoA; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as 3-methyl fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
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 a toxin produced by several plant species and the casual agent of gousiekte (''quick'' disease). It has the role of phytotoxin. It has the role of protein synthesis inhibitor. It has the role of cardiotoxic agent.   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>O1[C@@H](OC=2C=3CC[C@H](OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)C(OC(=O)/C=C/C5=CC(O)=C(O)C=C5)[C@@H](O)[C@H](O)C1</smiles> is Viscutin 2. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(C(CCCCCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O</smiles> is A medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methyldodecanoyl-CoA; major species at pH 7.3. Its functional parent is 3-methyldodecanoyl-CoA(4-).  It is also related to or classified as medium-chain fatty acyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>O.[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO</smiles> is A hydrate that is the monohydrate of L-dehydroascorbic acid. It is also related to or classified as vitamin C, hydrate.
The molecule <smiles>C(CCCCCCCCC[C@H](C(=O)[H])O)CCCC</smiles> is A 2-hydroxyhexadecanal having R configuration. It is also related to or classified as 2-hydroxyhexadecanal .
The molecule <smiles>CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc12</smiles> is A 1,4-benzodiazepinone compound having a methyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-chlorophenyl group at the 5-position and a chloro substituent at the 7-position. It has the role of sedative.  It is also related to or classified as organochlorine compound . It is also related to or classified as 1,4-benzodiazepinone.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)C=C(O)C1=O</smiles> is A dTDP-sugar having 2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose as the sugar component. Its functional parent is dTDP-D-glucose. It is a conjugate acid of dTDP-2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose(2-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>C(C(CCCCCC)C)C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is A medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-methylnonanoyl-CoA; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as 3-methyl fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>C(C(CCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O</smiles> is A medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methylnonanoyl-CoA; major species at pH 7.3. Its functional parent is 3-methylnonanoyl-CoA(4-).  It is also related to or classified as medium-chain fatty acyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>[H][As](O)[O-]</smiles> is arsonite(1-). It is a conjugate acid of arsonite(2-). It is also related to or classified as arsenic oxoanion.
The molecule <smiles>C(C(CCCCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O</smiles> is A medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxy-3-methylundecanoyl-CoA; major species at pH 7.3. Its functional parent is 3-methylundecanoyl-CoA(4-).  It is also related to or classified as medium-chain fatty acyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>C(CCCCCCCCCCC(=O)[H])CCCCC</smiles> is A long-chain fatty aldehyde that is heptadecane carrying an oxo substituent at position 1. It is found in citrus. It has the role of coral metabolite. It has the role of plant metabolite. It is also related to or classified as saturated fatty aldehyde . It is also related to or classified as long-chain fatty aldehyde . It is also related to or classified as 2,3-saturated fatty aldehyde .
The molecule <smiles>C1=[N+](CCC1)CCCC[NH3+]</smiles> is major species at pH 7.3. It is also related to or classified as 1-pyrrolinium . It is also related to or classified as primary ammonium ion .