mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCC1=C(C=O)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> is the cyclic tetrapyrrole anion that is chlorophyll b protonated to pH 7.3. It has the role of cofactor. It is also related to or classified as chlorophyll(1-) . It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>C[C@H](CCCCC(=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)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of ascr#1-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-alkyl-2-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and oleoyl respectively. It contains a palmityl group. It derives from an oleic acid.
The molecule <smiles>C=1C([As](O)O)=CC([N+](=O)[O-])=C(C1)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as arsonous acids, 2-nitrophenols.
The molecule <smiles>[O-]C(=O)\C=C\[N+]([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base 3-nitroacrylic acid, formed by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(NC(=O)c2ccc(CCl)cc2)cc1C([O-])=O</smiles> is the 5-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system. It has the role of fluorochrome. It is also related to or classified as CellTracker red CMTPX.
The molecule <smiles>[K+].O=[Mn](=O)(=O)[O-]</smiles> is an inorganic potassium salt of permanganic acid. It has the role of NMR chemical shift reference compound. It has the role of antiseptic drug. It has the role of disinfectant. It has the role of dermatologic drug. It has the role of oxidising agent. It is also related to or classified as inorganic potassium salt.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC12C3N(CC4(C(C3(C5C6C1(O)CC(OC)C(C5)C6OC)C(OC)CC4)C2OC)COC(=O)C=7C(N)=CC=CC7)CC</smiles> is Anthraniloyllycoctonine. Its functional parent is aconitane. It is also related to or classified as diterpene alkaloid.
The molecule <smiles>C[C@H](CCCCC(=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)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of ascr#1. Its functional parent is ascr#1. It is a conjugate acid of ascr#1-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C(CC(=O)[O-])C(C(=O)[O-])O</smiles> is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-hydroxyglutaric acid. It is a dicarboxylic acid dianion and a 2-hydroxyglutarate. It derives from a glutarate(2-). It is a conjugate base of a 2-hydroxyglutarate(1-).
The molecule <smiles>OC1(C2C(CC1OC(=O)C)C(=COC2OC(=O)CC(C)C)COC(=O)CC(C)C)COC(=O)CC(C)C</smiles> is [6-Acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of all-trans-heptaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as all-trans-polyprenyl diphosphate(3-).
The molecule <smiles>[Sc+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is an inorganic nitrate salt having Sc(3+) as the counterion. It has the role of NMR chemical shift reference compound. It has the role of catalyst. It is also related to or classified as scandium molecular entity, inorganic nitrate salt.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC(=O)CSC1=NC=NC2=C1C=NN2C3=CC=C(C=C3)C</smiles> is 2-[[1-(4-methylphenyl)-4-pyrazolo[3,4-d]pyrimidinyl]thio]acetic acid ethyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>C[C@H](CCCCCCC/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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#19-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=CC(=C(C=C1)[C@@]2(CC[C@H]3[C@@]2(C3)C)C)O</smiles> is a sesquiterpenoid that is laurinterol in which the bromo group has been replaced by a hydrogen. Isolated from Laurencia intermedia and Aplysia kurodai, it exhibits antimicrobial activity. It has a role as a metabolite, an antimicrobial agent and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a member of phenols and a sesquiterpenoid. It derives from a laurinterol.
The molecule <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1[C@H](O)[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)C)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is Pyripyropene G. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C12=C3C(=C(C4=C1O[C@@H](C4(C)C)C)O)C(C(=C(C3=C(C=C2C)O)[O-])OC)=O</smiles> is A phenolate anion obtained by deprotonation of the 4-hydroxy group of deoxyherqueinone. It is the major microspecies at pH 7.3. It has the role of antibacterial agent. It has the role of fungal metabolite. It is also related to or classified as phenolate anion.
The molecule <smiles>CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(NC(=O)c2ccc(CCl)cc2)ccc1C([O-])=O</smiles> is the 6-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system. It has the role of fluorochrome. It is also related to or classified as CellTracker red CMTPX.
The molecule <smiles>O(C(C)C(O)=O)C1=CC=CC=C1</smiles> is 2-Phenoxypropionic acid. It is also related to or classified as carboxylic acid . It is also related to or classified as aromatic ether.
The molecule <smiles>C[C@H](CCCCCCC/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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#19. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol that has palmitoyl and tetradecanoyl as 1- and 2-acyl groups respectively. It is a diacylglycerol 30:0, a 1,2-diacyl-sn-glycerol, a tetradecanoate ester and a hexadecanoate ester.
The molecule <smiles>C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34</smiles> is A monocarboxylic acid amide that  is lysergamide in which one of the hydrogens attached to the amide nitrogen is substituted by a 1-hydroxypropan-2-yl group (S-configuration). An ergot alkaloid that has a particularly powerful action on the uterus, its maleate (and formerly tartrate) salt is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. It has the role of toxin. It has the role of diagnostic agent. It has the role of oxytocic. It has the role of fungal metabolite. It is also related to or classified as primary alcohol .  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as ergot alkaloid, organic heterotetracyclic compound, secondary amino compound, tertiary amino compound.
The molecule <smiles>C[C@H](CCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,11R)-11-hydroxydodec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E,11R)-11-hydroxydodec-2-enoic acid. It is a conjugate acid of ascr#19(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N</smiles> is a dipeptide composed of two L-glutamic acid units joined by a peptide linkage. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-glutamic acid.
The molecule <smiles>CCCCC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is A HETE having a (12R)-hydroxy group and (5Z)-, (8Z)-, (10E)- and (14Z)-double bonds. It is a conjugate acid of 12(R)-HETE(1-). It is also related to or classified as (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid .
The molecule <smiles>C[C@H]1OC(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)C1=O</smiles> is A TDP sugar having 4-dehydro-6-deoxy-D-galactose as the sugar fragment. Its functional parent is dTDP-D-galactose. It is a conjugate acid of dTDP-4-dehydro-6-deoxy-D-galactose(2-). It is also related to or classified as TDP-sugar.
The molecule <smiles>C(=O)(OC[C@H](COP(=O)(OC[C@H](CO)O)O)OC(CCCCCCCCCCCCCCCCCCCCC)=O)CCCCCCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as icosanoyl and docosanoyl respectively. It has the role of human xenobiotic metabolite. Its functional parent is icosanoic acid. Its functional parent is docosanoic acid. It is also related to or classified as phosphatidylglycerol 42:0 . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) .
The molecule <smiles>OC(=O)C1NCC(C1CC(O)=O)C(C)=C</smiles> is 3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-. It is also related to or classified as proline derivative, dicarboxylic acid, pyrrolidinecarboxylic acid.
The molecule <smiles>C[C@H](CCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#19. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CC1C(O1)CCCC(=O)O</smiles> is an EET obtained by formal epoxidation of the 5,6-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 5,6-EET(1-).
The molecule <smiles>N[C@@H](CCS)C([O-])=O</smiles> is an L-alpha-amino acid anion that is the conjugate base of L-homocysteine, obtained by deprotonation of the carboxy group. It is also related to or classified as L-alpha-amino acid anion . It is also related to or classified as homocysteinate .
The molecule <smiles>O(C1OC=C(C2C1C(O)(CC2)C)C(O)=O)C3OC(C(O)C(O)C3O)CO</smiles> is 7-Hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>OC1CC2(C(CCC3C4C(CC(=O)C4)(C(=O)C=C23)C)CC1O)C</smiles> is 2,3-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16-dione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@H](CCCCCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#18-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)[N+](C)(C)C.[Cl-].[Cl-]</smiles> is an iminium salt composed of (4-{[4-(dimethylamino)phenyl][4-(trimethylazaniumyl)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)(dimethyl)ammonium and chloride ions in a 1:2 ratio. A histological dye used to demonstrate nucleic acids by the Unna-Pappenheim stain, in conjunction with Pyronin Y. It has a role as a fluorochrome and a histological dye. It is an organic chloride salt, an iminium salt and a quaternary ammonium salt. It contains a methyl green(2+).
The molecule <smiles>C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O</smiles> is 11-Ketoetiocholanolone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CC[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)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> is A macrolide antibiotic that is narbonolide having a 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue attached at position 6. It is biosynthesised by Streptomyces venezuelae. It has the role of bacterial metabolite. Its functional parent is narbonolide.  It is also related to or classified as enone . It is also related to or classified as macrolide antibiotic, monosaccharide derivative.
The molecule <smiles>[Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2(CCN(CC2)C(=O)OC(C)(C)C)CC)=O)O)[O-]</smiles> is Sodium;(2S)-2-[[(2S)-2-[[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate. It has the role of anticoronaviral agent. It is also related to or classified as leucine derivative.
The molecule <smiles>C=CCCCCCCC(CO)O</smiles> is dec-9-ene-1,2-diol. It is also related to or classified as ethanediol derivative . It is also related to or classified as 1-decene .
The molecule <smiles>O=C1C2=C(C(O)=CC=C2[C@@H]3N([C@@H]([C@@H](O)C)CC3)C)[C@H](O)C45C1(O4)[C@@H](O)[C@@H](CC(=O)OC)O[C@@H]5C</smiles> is Hiroshidine. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H](CCCCCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#18. It is also related to or classified as organic molecular entity.
The molecule <smiles>[AtH]</smiles> is an astatine molecular entity, a hydrogen halide and a mononuclear parent hydride. It is a conjugate acid of an astatide.
The molecule <smiles>[H]C(=CC1=CC=C(O)C(OC)=C1)C(O)=O</smiles> is A member of the class of ferulic acids that is cinnamic acid substituted by a methoxy and a hydroxy group at positions 3 and 4 of the phenyl ring. It has the role of antioxidant. It has the role of neuroprotective agent. It has the role of plant metabolite. It is also related to or classified as ferulic acids.
The molecule <smiles>[H]C(C)=C([H])CCCCCCCCC</smiles> is A dodecene that is dodecane with a double bond at position 2. It has the role of fungal metabolite.  It is also related to or classified as dodecene . It is also related to or classified as volatile organic compound.
The molecule <smiles>CC(CCCCCCCCC(O)=O)OC1OC(C)C(O)CC1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (10R)-10-hydroxyundecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. Its functional parent is (10R)-10-hydroxyundecanoic acid. It is a conjugate acid of ascr#18(1-). It is also related to or classified as monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O</smiles> is a member of the class of phosphocholines that is the choline ester of sn-glycero-3-phosphate. It is one of the major osmolyte in the renal medullary cells. It has a role as a parasympatholytic, a neuroprotective agent, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of sn-glycerol 3-phosphates and a member of phosphocholines.
The molecule <smiles>O=C(CCCCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O</smiles> is A N-hydroxysuccinimide ester resulting from the formal condensation of the two carboxy groups of suberic acid with the hydroxy group of 1-hydroxypyrrolidine-2,5-dione. It is a noncleavable and membrane permeable crosslinker. It has the role of cross-linking reagent. Its functional parent is suberic acid. It is also related to or classified as diester . It is also related to or classified as N-hydroxysuccinimide ester .
The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C</smiles> is 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12</smiles> is A peptide anion arising from deprotonation of all four carboxy groups of 5-methyltetrahydropteroyltri-L-glutamic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as peptide anion.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4S,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)CCC(F)(F)F</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-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>C[C@H](CCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#18. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H](/C=C/C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C</smiles> is a 3-hydroxy steroid that is (22E)-19,24-dinorcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.
The molecule <smiles>[Co+3].N#[C-].N#[C-].[C-]#N.[K+].[K+].[K+].[C-]#N.[C-]#N.[C-]#N</smiles> is Potassium cobalticyanide. It has the role of NMR chemical shift reference compound. It is also related to or classified as cobalt salt.
The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1ccc(=O)[nH]c1=O</smiles> is A 2'-deoxyribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of 2'-deoxyuridine 5'-triphosphate. It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of dUTP(4-). It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion.
The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 4-fluoro-N-[(5S,6R,9S)-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]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](CCCCCC/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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#17-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a 14-HDoHE in which the stereocentre at position 14 has R-configuration. It is a conjugate acid of a (14R)-HDoHE(1-). It is an enantiomer of a (14S)-HDoHE.
The molecule <smiles>[K+].[O-]C(=O)C=CC=CC</smiles> is 2,4-Hexadienoic acid, potassium salt (1:1), (2E,4E)-. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C12=NC([N-]C(C1=NC=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)=CC(=C(C3)C)C)=O)=O</smiles> is the trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of flavin mononucleotide (FMN). Major species at pH 7.3. It has the role of coenzyme. It has the role of cofactor. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as vitamin B2, organophosphate oxoanion.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> is 3-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@H](COCCCCCCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as icosyl and (9Z,12Z)-octadecadienoyl respectively. It has the role of human xenobiotic metabolite. Its functional parent is linoleic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-38:2 .
The molecule <smiles>C[C@H](CCCCCC/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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#17. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C</smiles> is a UDP-N-acetylmuramoyl-L-alanyl-D-glutamate in which the muramoyl fragment has alpha-configuration at its anomeric centre It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate(4-).
The molecule <smiles>O(C(=O)CCCN=C(N)N)C</smiles> is Methyl 4-(diaminomethylideneamino)butanoate. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2CCN(CC2)S(C)(=O)=O)=O)O)[O-]</smiles> is Sodium;(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(1-methylsulfonylpiperidin-4-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate. It has the role of anticoronaviral agent. It is also related to or classified as leucine derivative.