anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@]23O[C@]([C@@H]([C@H](C2)O)NC3=O)([C@@H]([C@@H](CO)O)O)[H])O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4COS(=O)(=O)O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O)NC(=O)C)O[C@@H]7O[C@H]([C@H]([C@H]([C@@H]7O)O)O)C [C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@]23O[C@]([C@@H]([C@H](C2)O)NC3=O)([C@@H]([C@@H](CO)O)O)[H])O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4COS(=O)(=O)O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O)NC(=O)C)O[C@@H]7O[C@H]([C@H]([C@H]([C@@H]7O)O)O)C is A sialopentaosylceramide consisting of a branched hexasaccharide made up from one lactamized sialyl residue, two galactose residues, one L-fucose residue, one N-acetyl-6-sulfoglucosamine residue and one glucose residue, which at the reducing end is attached to a d18:1/18:0 ceramide moiety via a beta-linkage; commonly known as lactamized sialyl 6-sulfo Lewis X ganglioside. It is also related to or classified as sialopentaosylceramide , oligosaccharide sulfate .
The molecule O=C1C2=C3OC(=CC4=C3C(C[C@H](O4)CC(=O)OC)=CC2=CC=C1)C=C(O)CC O=C1C2=C3OC(=CC4=C3C(C[C@H](O4)CC(=O)OC)=CC2=CC=C1)C=C(O)CC is Streptoketide B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule CC(=O)N(CCCC[C@@H](C(=O)[O-])NC(=O)CC(CC(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)[O-])(C(=O)[O-])O)O is a tricarboxylate arising from deprotonation of the three carboxylic acid groups of aerobactin; major species at pH 7.3. It is a conjugate base of an aerobactin.
The molecule O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C=CC=C3C2)CC(=O)O O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C=CC=C3C2)CC(=O)O is Streptoketide C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)OC[C@H]3O[C@H]([C@@H]([C@H]([C@@H]3O)O)O)OC[C@H]4O[C@H]([C@@H]([C@H]([C@@H]4O)O)O)OC5=C(OC6=CC(=CC(=C6C5=O)O)O)C=7C=C(C(=CC7)O)O [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)OC[C@H]3O[C@H]([C@@H]([C@H]([C@@H]3O)O)O)OC[C@H]4O[C@H]([C@@H]([C@H]([C@@H]4O)O)O)OC5=C(OC6=CC(=CC(=C6C5=O)O)O)C=7C=C(C(=CC7)O)O is A quercetin O-glucoside that is quercetin attached to a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside residue at position 3 via a glycosidic linkage. It has the role of plant metabolite . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as tetrasaccharide derivative , quercetin O-glucoside .
The molecule CC1=CC=C(C=C1)S(=O)(=O)O is an arenesulfonic acid that is benzenesulfonic acid in which the hydrogen at position 4 is replaced by a methyl group. It is a member of toluenes and an arenesulfonic acid. It is a conjugate acid of a toluene-4-sulfonate.
The molecule CCCCCCCCCCCC(O)=O CCCCCCCCCCCC(O)=O is A straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil. It has the role of antibacterial agent . It has the role of plant metabolite . It has the role of algal metabolite . It is a conjugate acid of dodecanoate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .
The molecule O(CCCCCCCCCCCCCCCC([O-])=O)C(=O)/C=C/C1=CC(OC)=C(O)C(OC)=C1 O(CCCCCCCCCCCCCCCC([O-])=O)C(=O)/C=C/C1=CC(OC)=C(O)C(OC)=C1 is A monocarboxylic acid anion that is the conjugate base of 16-sinapoyloxypalmitic acid resulting from the deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .
The molecule C1=C(C(=O)NC(=S)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CNCC(=O)O is a pyrimidine ribonucleoside 5'-monophosphate having 5-carboxymethylamino-2-thiouracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It is a glycine derivative and a pyrimidine ribonucleoside 5'-monophosphate.
The molecule O(CCCCCCCCCCCCCCCC(O)=O)C(=O)/C=C/C1=CC(OC)=C(O)C(OC)=C1 O(CCCCCCCCCCCCCCCC(O)=O)C(=O)/C=C/C1=CC(OC)=C(O)C(OC)=C1 is A carboxylic ester resulting from the formal condensation of the carboxy group of trans-sinapic acid with the hydroxy group of 16-hydroxyhexadecanoic acid. Its functional parent is trans-sinapic acid . It is a conjugate acid of 16-sinapoyloxypalmitate .  It is also related to or classified as carboxylic ester  . It is also related to or classified as monocarboxylic acid .
The molecule O=C1C=C2[C@@]3([C@]([C@]4([C@@](CC3)(CC[C@](C4)(C(=O)O)C)C)[H])(CC[C@]2(C=5C1=C(C(OC)=C(O)C5)CO)C)C)C O=C1C=C2[C@@]3([C@]([C@]4([C@@](CC3)(CC[C@](C4)(C(=O)O)C)C)[H])(CC[C@]2(C=5C1=C(C(OC)=C(O)C5)CO)C)C)C is A pentacyclic triterpenoid with formula C30H40O6, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite . It is also related to or classified as guaiacols  .  It is also related to or classified as aromatic primary alcohol  .    It is also related to or classified as enone  . It is also related to or classified as pentacyclic triterpenoid , carbopolycyclic compound , oxo monocarboxylic acid , cyclic terpene ketone .
The molecule CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)=O CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)=O is the trans-isomer of 2-hexacosenoic acid. It is also related to or classified as 2-hexacosenoic acid  .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O is a lysophosphatidylcholine 20:4 in which the acyl group at position 1 is (5Z,8Z,11Z,14Z)-icosatetraenoyl (arachidonoyl) and the hydroxy group at position 2 is unsubstituted. It has a role as a mouse metabolite. It derives from an arachidonic acid.
The molecule COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO is an anthracycline cation resulting from the protonation of the amino group of 4'-epidoxorubicin. Its functional parent is doxorubicin . It is a conjugate acid of 4'-epidoxorubicin . It is also related to or classified as anthracycline cation .
The molecule [H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21 [H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21 is A 3-hydroxy steroid that is estra-1,3,5(10)-trien-3-ol substituted by additional hydroxy groups at positions 16 and 17 (16alpha,17beta-stereoisomer). It has the role of estrogen . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of human metabolite . It is also related to or classified as 16alpha-hydroxy steroid  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-hydroxy steroid .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O)CO)O)O is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-D-glucosamine and a N-acetyl-alpha-D-galactosamine.
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)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[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O is a branched amino pentasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue linked to the reducing-end N-acetyl-beta-D-glucosamine residue.
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc. It is also related to or classified as beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc(1-)  . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .
The molecule O[C@@H]1[C@@]2([C@]([C@]3([C@](CC2)(C4=C(C(=O)C3)C=C(O)C=C4)[H])[H])(C[C@H]1O)[H])C O[C@@H]1[C@@]2([C@]([C@]3([C@](CC2)(C4=C(C(=O)C3)C=C(O)C=C4)[H])[H])(C[C@H]1O)[H])C is A 3-hydroxy steroid that is estriol carrying an oxo group at position 6. It has the role of human urinary metabolite . Its functional parent is estriol . It is also related to or classified as 16alpha-hydroxy steroid  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-hydroxy steroid , 6-oxo steroid .
The molecule C[C@H](C(=O)[O-])[NH2+][C@@H](CCC[NH+]=C(N)N)C(=O)[O-] is a D-alpha-amino acid zwitterion that is D-octopine in which both carboxy groups are anionic and the secondary amino and guanidine imino functions are protonated. It is a conjugate acid of a D-octopine(1-). It is a tautomer of a D-octopine.
The molecule O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(cc(=O)[nH]c1=O)C([O-])=O O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(cc(=O)[nH]c1=O)C([O-])=O is trianion of orotidine 5'-phosphate arising from deprotonation of carboxylic acid and phosphate functions. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@@](C1)(CC(=O)CC4)[H])C)[H])C)[H])[H] O[C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@@](C1)(CC(=O)CC4)[H])C)[H])C)[H])[H] is A bile acid that is 5alpha-cholan-24-oic acid carrying an oxo group at position 3 and a hydroxy group at position 7beta. It is also related to or classified as 3-oxo-5alpha-steroid  .  It is also related to or classified as 7beta-hydroxy steroid  . It is also related to or classified as bile acid , 5alpha-cholanic acids .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=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 CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=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 is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxohexacosanoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  . It is also related to or classified as very long-chain 3-oxoacyl-CoA(4-)  .
The molecule CC(C)C(=O)O[C@H]1[C@@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)O)C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)C is a limonoid isolated from the ripe fruits of Melia azedarach. It has a role as a plant metabolite. It is a limonoid, an acetate ester, an epoxide, a member of furans, an organic heterohexacyclic compound, a triol and a secondary alpha-hydroxy ketone.
The molecule O=C([O-])C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-].[Ca+2] O=C([O-])C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-].[Ca+2] is an organic calcium salt that is the monocalcium salt of ethylenediaminetetraacetic acid (EDTA). It has the role of chelator . It is also related to or classified as organic calcium salt .
The molecule [C@]12(CC[C@H](CC2C[C@@H](C3C4[C@](CCC13)(C(CC4)[C@@H](C(CCC(O)=O)O)O)C)O)O)C [C@]12(CC[C@H](CC2C[C@@H](C3C4[C@](CCC13)(C(CC4)[C@@H](C(CCC(O)=O)O)O)C)O)O)C is 3a,7b,21-trihydroxy-5b-cholanoic acid. It has the role of androgen .  It is also related to or classified as 7beta-hydroxy steroid  . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 21-hydroxy steroid .
The molecule CCCCCCCCCCCCCCCCCCCCCCC\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 CCCCCCCCCCCCCCCCCCCCCCC\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 is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-2-hexacosenoyl-CoA. It is also related to or classified as 2,3-trans-enoyl CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .
The molecule C1=CC(=CC=C1N=NC2=CC=C(C=C2)[As](=O)(O)O)[As](=O)(O)O is the monoazo compound formed from arsanilic acid. It is used as an immunologic research tool. It has a role as a hapten and an allergen. It is a monoazo compound and an organoarsonic acid. It derives from an arsanilic acid.
The molecule O=C(NCCCCNC(=O)CCC1=CC(OC)=C(O)C=C1)CCC2=CC(OC)=C(O)C=C2 O=C(NCCCCNC(=O)CCC1=CC(OC)=C(O)C=C1)CCC2=CC(OC)=C(O)C=C2 is JBIR-94. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule OC(=O)CNC(=O)Cc1ccc(O)cc1 OC(=O)CNC(=O)Cc1ccc(O)cc1 is phenylacetylglycine hydroxylated at the phenyl C-4 position. It has the role of mouse metabolite . Its functional parent is phenylacetylglycine . It is also related to or classified as N-acylglycine  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as monocarboxylic acid .
The molecule [H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)[C@H](O)C3[C@@H](O)[C@@H](O)[C@@]21O [H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)[C@H](O)C3[C@@H](O)[C@@H](O)[C@@]21O is (9xi,14xi,25S)-cholestane-3beta,4beta,6alpha,7alpha,8,15alpha,16beta,26-octol. It has the role of animal metabolite . It has the role of marine metabolite .  It is also related to or classified as 16beta-hydroxy steroid  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  .    It is also related to or classified as 15alpha-hydroxy steroid  . It is also related to or classified as 8-hydroxy steroid , 6alpha-hydroxy steroid , 26-hydroxy steroid , 4-hydroxy steroid .
The molecule C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)C(O)=O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)C(O)=O)[H])[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)O)[H])C is deoxycholic acid 3-glucuronide. Its functional parent is deoxycholic acid . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .
The molecule C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)NC(=O)C)O)N is a trideoxyhexose comprising D-galactopyranose having the hydroxy groups at positions 2- and 4- replaced by acetamido and amino groups respectively and also deoxygenated at the 6-position. It is an amino sugar and a trideoxyhexose derivative.
The molecule [O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O [O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O is A tetracarboxylic acid anion formed by deprotonation of two of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA). It is a conjugate acid of EDTA(3-) . It is also related to or classified as tetracarboxylic acid anion .
The molecule [H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C\C)=Nc1c(OC)cc(OC)c(OC)c41 [H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C\C)=Nc1c(OC)cc(OC)c(OC)c41 is 19(E)-18-demethoxygardneramine. It has the role of metabolite . It is also related to or classified as tropane alkaloid .
The molecule [C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3COS(=O)(=O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O)NC(=O)C)O[C@@H]6O[C@H]([C@H]([C@H]([C@@H]6O)O)O)C [C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3COS(=O)(=O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)O)O)O)NC(=O)C)O[C@@H]6O[C@H]([C@H]([C@H]([C@@H]6O)O)O)C is A sialopentaosylceramide consisting of a branched hexasaccharide made up from one sialyl residue, two galactose residues, one L-fucose residue, one N-acetyl-6-sulfoglucosamine residue and one glucose residue, which at the reducing end is attached to a d18:1/18:0 ceramide moiety via a beta-linkage; commonly known as sialyl 6-sulfo Lewis X. It is also related to or classified as sialopentaosylceramide , oligosaccharide sulfate .
The molecule C([C@H]1C(=O)NC(=O)N1)C(=O)O is an imidazolidine-2,4-dione having a carboxymethyl group at the 5-position. It derives from a hydantoin. It is a conjugate acid of a L-5-carboxylatomethylhydantoin(1-).
The molecule OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CCNC1=O OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CCNC1=O is A member of the class of pyrimidine ribonucleosides that is zebularine in which the double bond between positions 3 and 4 of the pyrimidone ring has been reduced to a single bond. Its functional parent is zebularine . It is also related to or classified as pyrimidone , pyrimidine ribonucleosides .
The molecule OC[C@@H]([C@H]([C@H](C([O-])=O)O)O)O OC[C@@H]([C@H]([C@H](C([O-])=O)O)O)O is A lyxonate that is the conjugate base of L-lyxonic acid, obtained by the deprotonation of the carboxy group. It has the role of metabolite . It is also related to or classified as lyxonate .
The molecule CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O is an amido pentasaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa. Its functional parent is alpha-D-mannose . It is also related to or classified as amino pentasaccharide .
The molecule CCOC(=O)[C@@H](C)O is the (2R)-enantiomer of ethyl lactate. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (R)-lactic acid. It is an enantiomer of an ethyl (2S)-lactate.
The molecule C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CCCNC(=N)N C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CCCNC(=N)N is A dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-arginine. Its functional parent is L-arginine . Its functional parent is L-asparagine . It is also related to or classified as dipeptide  .
The molecule CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxylignoceroyl. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It derives from a (R)-2-hydroxylignoceric acid. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine(1-).
The molecule C/C(=C\\CO)/CC[C@@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has a role as a metabolite. It is a labdane diterpenoid and a primary alcohol.
The molecule O=C1C2=C3OC(=CC4=C3C(C[C@H](O4)CC(=O)O)=CC2=CC=C1)C=C(O)CC O=C1C2=C3OC(=CC4=C3C(C[C@H](O4)CC(=O)O)=CC2=CC=C1)C=C(O)CC is Streptoketide A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule O=C([O-])C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-].[Mg+2] O=C([O-])C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-].[Mg+2] is A magnesium salt that is the monomagnesium salt of ethylenediaminetetraacetic acid (EDTA). It has the role of chelator . It is also related to or classified as magnesium salt .
The molecule 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)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O)CO)O)O)CO)CO)O)O is a linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-mannose residues linked sequentially (2->3), (1->4) and (1->2). It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)OC)O)OC)O)O [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)OC)O)OC)O)O is A disaccharide derivative that is alpha-mannobiose in which the hydroxy group at position 3 of each mannose residue has been substituted by a methyl group. Its functional parent is alpha-mannobiose . It is also related to or classified as disaccharide derivative .
The molecule COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC=C2CO COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC=C2CO is Genipin. It has the role of uncoupling protein inhibitor . It has the role of antioxidant . It has the role of cross-linking reagent . It has the role of hepatotoxic agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inhibitor . It is also related to or classified as iridoid monoterpenoid .
The molecule CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCN4CCN(CC4)CCO is a member of phenothiazines, a N-alkylpiperazine and an aromatic ketone. It has a role as a dopaminergic antagonist, an antiemetic and a phenothiazine antipsychotic drug.
The molecule O(C\C=C(\CCC=C(C)C)/C)C(=O)C(C)C O(C\C=C(\CCC=C(C)C)/C)C(=O)C(C)C is geranyl isobutyrate.  It is also related to or classified as carboxylic ester  . It is also related to or classified as monoterpenoid .
The molecule CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(O)=O CCCCCCCC\C=C/C\C=C/C\C=C/CCCC(O)=O is A 5,8,11-eicosatrienoic acid in which all three double bonds adopt cis-configuration. It is a conjugate acid of (5Z,8Z,11Z)-icosatrienoate . It is also related to or classified as 5,8,11-eicosatrienoic acid  .
The molecule CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@@H](O7)C)O)O)O)N(C)C)O is an anthracycline that is aklavinone having a 2-deoxy-L-fucosyl-(1->4)-2-deoxy-L-fucosyl-(1->4)-L-rhodosaminyl moiety attached at position 4. It has a role as a metabolite. It is an aminoglycoside, an anthracycline, a trisaccharide derivative, a member of phenols, a polyketide, a methyl ester and a member of p-quinones. It derives from an aklavinone. It is a tautomer of a 2-deoxy-alpha-L-fucosylaclacinomycin S zwitterion.
The molecule C1(OC(=O)CC1)CCCCCC C1(OC(=O)CC1)CCCCCC is A gamma-lactone that is oxolan-2-one substituted by a hexyl group at position 5. It has the role of flavouring agent . It has the role of anticonvulsant . It has the role of food additive . It is also related to or classified as gamma-lactone  . It is also related to or classified as tetrahydrofuranone .
The molecule C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O is a disaccharide that is L-fucopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-galactopyranoside. It is a glycoside and an alpha-D-galactoside. It derives from a hydride of a L-fucopyranose.