mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(CSSCCN)N</smiles> is an organic disulfide obtgained by oxidative dimerisation of cysteamine. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is an organic disulfide and a primary amino compound. It derives from a cysteamine.
The molecule <smiles>CC(=O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C</smiles> is A fenchane monoterpenoid that is substituted by methyl groups at positions 3, 5, and 5, and by both a hydroxy group and a 3-oxobut-1-en-1-yl group at position 4.  It is also related to or classified as enone . It is also related to or classified as fenchane monoterpenoid.
The molecule <smiles>C(C(=O)[O-])C(C(=O)[O-])(O)C(C)C</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-isopropylmalic acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is succinate(2-).  It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as 2-isopropylmalate.
The molecule <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)OC</smiles> is Chikusetsusaponin-IVa methyl ester. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C</smiles> is the organophosphate oxoanion that at pH 7.3 is the major microspecies present of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylserine 36:2 that is the conjugate base of 1,2-dioleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is also related to or classified as phosphatidylserine 36:2(1-) .
The molecule <smiles>[O-]C(=O)\C=C/C(=CC([O-])=O)/C=C\C([O-])=O</smiles> is tricarboxylate anion of 3-(2-carboxyethenyl)-cis,cis-muconic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>C(C(C(=O)NCC(=O)O)N)SSCC(C(=O)NCC(=O)O)N</smiles> is an organic disulfide obtained by the oxidation of two Cys-Gly molecules which are then linked via a disulfide bond. It is an organic disulfide and a dipeptide. It derives from a cystine. It is a tautomer of a Cys-Gly disulfide dizwitterion.
The molecule <smiles>C([C@H]([C@H]([C@H]([C@@H](CO)O)O)O)O)O</smiles> is a hexitol that is hexane-1,2,3,4,5,6-hexol having (2R,3R,4S,5R) configuration; the D-enantiomer of altritol. It has a role as an algal metabolite and a marine metabolite.
The molecule <smiles>C/C=C/C1=CC2=C(C=C1)OC(=C2C)C3=CC=C(C=C3)O</smiles> is a member of the class of benzofurans that is 1-benzofuran substituted by a 4-hydroxyphenyl group at position 2, a methyl group at position 3 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans and a member of phenols.
The molecule <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is Chikusetsusaponin-IVa. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C1(=NC(N(C=C1)[C@H]2[C@@H]([C@@H](C(=C2F)CO)O)O)=O)N</smiles> is A triol that is (1S,2R)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol which is substituted by a 4-amino-2-oxopyrimidin-1(2H)-yl group at position 5. It is a cytidine analog which exhibits anticancer activity in several cancers, including gemcitabine-resistant tumours. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of prodrug. It has the role of DNA synthesis inhibitor. It has the role of apoptosis inducer. It is also related to or classified as primary allylic alcohol .  It is also related to or classified as organofluorine compound . It is also related to or classified as triol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a sphingomyelin 44:0 in which the N-acyl group and sphingoid base are specified as hexacosanoyl and sphinganine respectively. It has a role as a mouse metabolite. It is a sphingomyelin 44:0 and a N-acylsphinganine-1-phosphocholine.
The molecule <smiles>CC(S)C1=C(C)C2=Cc3c(C(C)S)c(C)c4C=C5C(C)=C(CCC([O-])=O)C6=[N+]5[Fe--]5(n34)n3c(=CC1=[N+]25)c(C)c(CCC([O-])=O)c3=C6</smiles> is the cyclic tetrapyrrole anion that is ferroheme c protonated to pH 7.3. It has the role of cofactor. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F</smiles> is a member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(dimethylamino)propyl group at the N-10 position. It has a role as a dopaminergic antagonist, an antiemetic, a first generation antipsychotic and an anticoronaviral agent. It is a tertiary amine, a member of phenothiazines and an organofluorine compound. It derives from a hydride of a 10H-phenothiazine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)O</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and icosanoyl (arachidoyl) respectively. It derives from an oleic acid and an icosanoic acid. It is a conjugate acid of a 1-oleoyl-2-icosanoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>[H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]1C(O)=O</smiles> is Chikusetsusaponin-IV. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CC1=CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5C(=C4)C=CC(=O)OC5(C)C)C)C</smiles> is a tetracyclic triterpenoid isolated from Schisandra and Kadsura longipedunculata. It has been shown to exhibit inhibitory activity against HIV protease. It has a role as a metabolite and a HIV protease inhibitor. It is a tetracyclic triterpenoid and a delta-lactone.
The molecule <smiles>Cc1c(CCC(O)=O)c2C=c3c(\C=C\C(O)=O)c(C)c4=CC5=[N+]6C(=CC7=[N+]8C(=Cc1n2[Fe--]68n34)C(=O)[C@]7(C)CC(O)=O)C(=O)[C@]5(C)CC(O)=O</smiles> is A ferroheme having four carboxy groups and oxo groups on two of the pyrrole rings. It is a conjugate acid of ferroheme d1(4-).   It is also related to or classified as diketone . It is also related to or classified as tetracarboxylic acid, ferroheme, metallochlorin.
The molecule <smiles>C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O</smiles> is a amino cyclitol glycoside that consists of streptidine having a disaccharyl moiety attached at the 4-position. The parent of the streptomycin class It has a role as an antimicrobial agent, an antimicrobial drug, an antibacterial drug, a protein synthesis inhibitor, a bacterial metabolite and an antifungal agrochemical. It is an antibiotic antifungal drug, an antibiotic fungicide and a member of streptomycins. It derives from a streptidine. It is a conjugate base of a streptomycin(3+).
The molecule <smiles>[H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]1C(=O)OCCCC</smiles> is Taibaienoside I. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC(=O)C(=O)[O-])CN=C(N)N</smiles> is a 2-oxo monocarboxylic acid anion. It derives from a valerate. It is a conjugate base of a 5-guanidino-2-oxopentanoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and glutaroyl groups at positions 1 and 2 respectively. It is a conjugate acid of a 2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine(1-).
The molecule <smiles>C1([C@H](Br)[C@H](O)CC(=C)[C@]12C=CC(=O)CC2)(C)C</smiles> is A sesquiterpenoid isolated from the marine red algae, Laurencia scoparia. It has the role of marine metabolite. It has the role of algal metabolite.   It is also related to or classified as secondary alcohol . It is also related to or classified as organobromine compound . It is also related to or classified as sesquiterpenoid, spiro compound, olefinic compound.
The molecule <smiles>[Li+].[Li+].NNC(=O)NN1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organic dilithium salt having 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate as the counterion. It has the role of fluorochrome. It is also related to or classified as organic lithium salt.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(=O)OCCCC</smiles> is Pseudoginsenoside RT1 butyl ester. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C=1C=C(C=CC1Cl)S(=O)(=O)C=2C(=NC(=NC2)N)N</smiles> is 5-(4-Chloro-benzenesulfonyl)-pyrimidine-2,4-diamine. It has the role of anticoronaviral agent. It is also related to or classified as sulfonic acid derivative.
The molecule <smiles>CCC(C)CCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is dodecanoic acid (lauric acid) substituted by a methyl group at position 10. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a medium-chain fatty acid. It derives from a dodecanoic acid.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@]([C@@]36CCC(=O)O6)(C)O)CCC(=O)O.[Fe+2]</smiles> is a metallochlorin that is heme d in which the hydroxy group and the carboxy group of the 6-carboxyethyl substituent have undergone intramolecular condensation to afford the corresponding gamma-spirolactone. It is a ferroheme, a gamma-lactone, an azaspiro compound, an oxaspiro compound, a tertiary alcohol, a monocarboxylic acid and a metallochlorin. It derives from a heme d cis-diol. It is a conjugate acid of a cis-heme d hydroxychlorin gamma-spirolactone(1-).
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1C[C@]2(C)[C@]([H])(C[C@@H](O)[C@]3([H])[C@]([H])(CC[C@@]23C)[C@@](C)(O)CC\C=C(\C)CO)[C@@]2(C)CC[C@H](O)C(C)(C)[C@]12[H]</smiles> is Panajaponol A, (rel)-. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>[Li+].[Li+].NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is lucifer yellow dye. It has the role of fluorochrome. Its functional parent is 4-amino-1,8-naphthalimide. It is also related to or classified as organic lithium salt.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1[Se]C)CO)O)O</smiles> is a monosaccharide derivative that is N-acetyl-beta-D-galactosamine in which the anomeric hydroxy group is replaced by a methylseleno group. It has a role as a human xenobiotic metabolite. It is an organoselenium compound and a monosaccharide derivative. It derives from a methyl N-acetyl-beta-D-galactosaminide.
The molecule <smiles>Cc1nc2c([n-]c(O)nc2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O</smiles> is an organic anion anion formed from 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-hydroxy tautomer) by removal of a proton from the nitrogen at position 1. It is also related to or classified as organic anion.
The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)F)O)F)C(=O)O</smiles> is a xanthene dye that is fluorescein bearing two fluoro substituents at positions 2' and 7'. It has a role as a fluorochrome.
The molecule <smiles>C=1(C=C(Cl)C=NC1)OC(C2=CC=C(O2)C3=CC=C(C=C3)Cl)=O</smiles> is 5-Chloropyridin-3-yl 5-(4-chlorophenyl)furan-2-carboxylate. It has the role of anticoronaviral agent. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>CCCCCCCC/C=C/CCCCC/C=C/C(=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 octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9E)-octadecadienoic acid. It is a trans-2-enoyl-CoA, an 11,12-saturated fatty acyl-CoA and an octadecadienoyl-CoA. It is a conjugate acid of a (2E,9E)-octadecadienoyl-CoA(4-).
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP(O)(=O)O)O)O)O)N[C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O</smiles> is A cyclitol phosphate that is validoxylamine A carrying a single monophosphate substituent at position 7'. It has the role of bacterial metabolite. It is a conjugate acid of validoxylamine A 7'-phosphate(1-). It is also related to or classified as cyclitol phosphate, secondary amino compound, amino cyclitol.
The molecule <smiles>CO[C@@H]1[C@@H](CO)O[C@@H](Oc2cc(O)c3c(cc(C)oc3=O)c2)[C@H](O)[C@H]1O</smiles> is (-)-6-((2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxytetrahydro-2H-pyran-2-yloxy)-8-hydroxy-3-methyl-1H-isochromen-1-one. It has the role of metabolite. It is also related to or classified as isocoumarins.
The molecule <smiles>CCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)Cl)O)C)C)OC(=O)CC</smiles> is a prednisolone compound having an alpha-chloro substituent at the 7-position, an alpha-methyl substituent at the 16-position and O-propanoyl groups at the 17- and 21-positions. It has a role as an anti-inflammatory drug. It is a 20-oxo steroid, an 11beta-hydroxy steroid, a glucocorticoid, a steroid ester, a propanoate ester, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a prednisolone.
The molecule <smiles>[111Cd]</smiles> is the stable isotope of cadmium with relative atomic mass 110.904182, 12.8 atom percent natural abundance and nuclear spin 1/2. It is also related to or classified as cadmium atom .
The molecule <smiles>CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3</smiles> is a benzylisoquinoline alkaloid that is 1,2,3,4-tetrahydroisoquinoline which is substituted by a 4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl group at position 1, a methylenedioxy group at positions 6-7 and a methoxy group at position 8. Obtained from plants of the Papaveraceae family, it lacks significant painkilling properties and is primarily used for its antitussive (cough-suppressing) effects. It has a role as an antitussive, an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is a benzylisoquinoline alkaloid, a tertiary amino compound, a cyclic acetal, an isobenzofuranone, an organic heterobicyclic compound, an organic heterotricyclic compound and an aromatic ether. It derives from a (-)-noscapine hemiacetal.
The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)CO)OC(=O)C</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, an acetate ester, a diol and a pentacyclic triterpenoid.
The molecule <smiles>COc1ccc(CC2=[N+](C)CCc3cc(OC)c(O)cc23)cc1O</smiles> is A benzylisoquinoline alkaloid that is obtained by selective dehydrogenation at the 1,2-position of reticuline. Its functional parent is reticuline. It is also related to or classified as benzylisoquinoline alkaloid, organic cation.
The molecule <smiles>CO[C@@H]1[C@@H](CO)O[C@@H](Oc2cc(O)c3c(cc(C)oc3=O)c2OC)[C@H](O)[C@H]1O</smiles> is (-)-6,8-Dihydroxy-5-methoxy-3-methylisocoumarin 6-O-(4-O-methyl-beta-D-glucopyranoside). It has the role of metabolite. It is also related to or classified as isocoumarins.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)CO)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)O)O</smiles> is a branched amino pentasaccharide consisting of the linear sequence beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. The oligosaccharide of ganglioside GM1. It has a role as an epitope.
The molecule <smiles>CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(CCC([O-])=O)c4C=C5C(C)=C(CCC([O-])=O)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2</smiles> is A cyclic tetrapyrrole anion obtained by the deprotonation of the four carboxy functions of Fe-coproporphyrin III. It has the role of cofactor. It is also related to or classified as tetracarboxylic acid anion, cyclic tetrapyrrole anion.
The molecule <smiles>[57Fe]</smiles> is the stable isotope of iron with relative atomic mass 56.935399, 2.1 atom percent natural abundance and nuclear spin 1/2. It is also related to or classified as iron atom .
The molecule <smiles>C1CC1O</smiles> is A cyclopropane in which a hydrogen atom is replaced by a hydroxy group. It is also related to or classified as aliphatic alcohol . It is also related to or classified as cyclopropanes.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that is (3R)-3,16-dihydroxyhexadecanoic acid (oscr#28) in which the hydroxy group at position 16 has been converted to the corresponding ascaroside. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#28 and a (3R)-3,16-dihydroxyhexadecanoic acid. It is a conjugate acid of a bhos#28(1-).
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)N[C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O</smiles> is an amino cyclitol that is (1R,2S,3S,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol in which one of the hydrogens attached to the nitrogen is replaced by a (1R,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl group. It has the role of antibiotic insecticide. It has the role of animal metabolite. It has the role of bacterial metabolite. It has the role of EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor. Its functional parent is validamine. It is also related to or classified as secondary amino compound, amino cyclitol.
The molecule <smiles>Oc1ccc2nc3ccc(=O)c([As]4SCCS4)c3oc2c1[As]1SCCS1</smiles> is resorufin bis-arsenide. It has the role of fluorochrome. It is also related to or classified as xanthene dye.
The molecule <smiles>COc1cc(OC)c2c(O)c3CO[C@@H](C)Cc3c(-c3c4[C@H](OC(C)=O)[C@H](C)OCc4c(O)c4c(OC)cc(OC)cc34)c2c1</smiles> is ES-242-1. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>CCCCC</smiles> is A straight chain alkane consisting of 5 carbon atoms. It has the role of non-polar solvent. It has the role of refrigerant.  It is also related to or classified as alkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)COS(=O)(=O)O)O)OS(=O)(=O)O)O)O</smiles> is a glycosylglucose derivative that is beta-lactose bearing two sulfo substituents at position 3 of the galactosyl residue and position 6 of the glucose. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate. It derives from a beta-lactose.
The molecule <smiles>CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)CO)O)O</smiles> is an abietane diterpenoid that is ferruginol in which a hydrogen of the bridgehead methyl group and the hydrogen ortho to the phenolic hydroxy group have both been replaced by hydroxy groups. It has a role as a plant metabolite. It is a carbotricyclic compound, a meroterpenoid, an abietane diterpenoid, a member of catechols and a primary alcohol. It derives from a ferruginol.
The molecule <smiles>COc1cc(OC)c2c(O)c3CO[C@@H](C)[C@@H](OC(C)=O)c3c(-c3c(OC)cc(OC)c4c(O)c5CO[C@@H](C)[C@@H](OC(C)=O)c5cc34)c2c1</smiles> is (3S,3'S,4S,4'S,6'S)-10,10'-dihydroxy-7,7',9,9'-tetramethoxy-3,3'-dimethyl-3,3',4,4'-tetrahydro-1H,1'H-5,6'-bibenzo[g]isochromene-4,4'-diyl diacetate. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(CC=C(C2=C1C=CC(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4)C</smiles> is a member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It is a potent retinoic acid receptor gamma (RARbeta) agonist that acts as an antagonist against RARalpha and RARgamma. It has a role as a retinoic acid receptor beta agonist, a retinoic acid receptor gamma antagonist, a retinoic acid receptor alpha antagonist and a teratogenic agent. It is a member of dihydronaphthalenes, a member of benzoic acids and a stilbenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide(2-) .