anonymous041/ChEBI-Augmented huggingface dataset:
The molecule O([C@H]1[C@@]2(C([C@@]3(C(C1)C([C@H](O)C=C3)(C)C)C)CC[C@@]4(C2=CC(O[C@H]4C=5C=COC5)=O)C)C)C(=O)C O([C@H]1[C@@]2(C([C@@]3(C(C1)C([C@H](O)C=C3)(C)C)C)CC[C@@]4(C2=CC(O[C@H]4C=5C=COC5)=O)C)C)C(=O)C is 3-alpha-Hydroxydeoxygedinin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)c(OC)c3)[C@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)c(OC)c3)[C@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O is erythro-carolignan E. It has the role of metabolite . It is also related to or classified as phenylpropanoid .
The molecule OC[C@@H]1C[C@H](O)[C@H](O)[C@@H](O1)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O OC[C@@H]1C[C@H](O)[C@H](O)[C@@H](O1)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O is A trisaccharide consisting of three mannopyranose residues linked beta(1->2), of which the residue at the non-reducing end is dehydroxylated at C-4. It is also related to or classified as trisaccharide .
The molecule CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)O)O is an omega carboxyacyl-CoA that is the S-pimeloyl derivative of coenzyme A. It has a role as a metabolite. It derives from a coenzyme A and a pimelic acid. It is a conjugate acid of a pimeloyl-CoA(5-).
The molecule [Pd] is chemical element (nickel group element atom) with atomic number 46. It is a nickel group element atom, a platinum group metal atom and a metal allergen.
The molecule O([C@H]1[C@H](O)C(O[C@@H](OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=5OCOC5C=C4)C1O)CO)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO O([C@H]1[C@H](O)C(O[C@@H](OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=5OCOC5C=C4)C1O)CO)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO is Pseudobaptigenin 7-O-laminaribioside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .
The molecule C[C@@H]1CC[C@@]2(C)C(=O)c3ccoc3C[C@@]12COC(C)=O C[C@@H]1CC[C@@]2(C)C(=O)c3ccoc3C[C@@]12COC(C)=O is norpinguisone acetate. It has the role of metabolite . It is also related to or classified as benzofurans .
The molecule Oc1cc2C(=O)OC(=O)c2c([O-])cc1=O Oc1cc2C(=O)OC(=O)c2c([O-])cc1=O is conjugate base of stipitatonic acid arising from selective deprotonation of the 4-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion .
The molecule COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)c(OC)c3)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)c(OC)c3)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O is threo-carolignan E. It has the role of metabolite . It is also related to or classified as phenylpropanoid .
The molecule [H]C(=O)Nc1ccccc1C(=O)c1nccs1 [H]C(=O)Nc1ccccc1C(=O)c1nccs1 is an aromatic ketone in which the two substituents attached to the carbonyl group are 2-formamidophenyl and thiazol-2-yl. It has the role of metabolite . Its functional parent is 2-formylphenylformamide . It is also related to or classified as 1,3-thiazoles , aromatic ketone .
The molecule C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O is a glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant and a plant metabolite. It is a beta-D-glucoside, a glycosyloxyflavone, a trihydroxyflavone and a monosaccharide derivative. It derives from a luteolin. It is a conjugate acid of a luteolin 7-O-beta-D-glucoside(1-).
The molecule C[C@H](C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O is the S-[(R)-lactoyl] derivative of glutathione. It is an intermediate in the pyruvate metabolism. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a (R)-lactic acid. It is a conjugate acid of a (R)-S-lactoylglutathionate(1-).
The molecule [H][C@@]12CC[C@@H](C)[C@]1(C)Cc1occc1C2=O [H][C@@]12CC[C@@H](C)[C@]1(C)Cc1occc1C2=O is norpinguisone. It has the role of metabolite . It is also related to or classified as benzofurans .
The molecule CC1=C(OC(=O)C(=C1O)OC)C/C=C(\\C)/CCCCCCC2=CC=CC=C2 is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 3, a hydroxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a member of 2-pyranones, an ether and a polyketide.
The molecule CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2.C(=C\\C(=O)O)\\C(=O)O is the maleic acid salt of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as an anti-allergic agent. It contains a brompheniramine.
The molecule COc1cc(\C=C\C(=O)OCCCc2cc(OC)c3OC(C(COC(=O)\C=C\c4ccc(O)c(OC)c4)c3c2)c2ccc(O)c(OC)c2)ccc1O COc1cc(\C=C\C(=O)OCCCc2cc(OC)c3OC(C(COC(=O)\C=C\c4ccc(O)c(OC)c4)c3c2)c2ccc(O)c(OC)c2)ccc1O is Boehmenan. It has the role of metabolite . It is also related to or classified as benzofurans .
The molecule OC1=C\C(\C(O)=NC1=O)=C1\C=C(O)C(=O)N=C\1O OC1=C\C(\C(O)=NC1=O)=C1\C=C(O)C(=O)N=C\1O is an extended quinone obtained by formal autoxidation of 2,3,6-trihydroxypyridine. It has the role of biological pigment . Its functional parent is 2,3,6-trihydroxypyridine . It is a conjugate acid of nicotine blue(2-) . It is also related to or classified as extended quinone .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H](O[C@@H]([C@@H]([C@@H]3O)O)O)C)CO)O)O)O)O)O is a trisaccharide composed of an alpha-L-rhamnosyl residue linked (1->2) to a beta-D-galactosyl residue which is in turn linked (1->4) to beta-L-rhamnose.
The molecule CC(C)C1=CC=C(C=C1)NC(=O)NC is a member of the class of phenylureas that is 1-methylurea substituted by a p-cumenyl group at position 3. It is a metabolite of the herbicide isoproturon. It has a role as a marine xenobiotic metabolite.
The molecule CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC=CC=C4)O)O is a chromenol that is 2,2-dimethyl-2H-chromene substituted by hydroxy groups at positions 5 and 7, a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6 and a (1E)-3-oxo-1-phenylprop-1-en-3-yl group at position 8. A potassium channel opener, it is isolated from Mallotus philippensis. It has a role as an antineoplastic agent, an apoptosis inducer, a metabolite, a K-ATP channel agonist, an antihypertensive agent and an anti-allergic agent. It is an enone, a chromenol, a benzenetriol, a methyl ketone and an aromatic ketone.
The molecule C[C@@H]1CC[C@@]2(C)[C@H](C)[C@](O)(CC[C@@]12C)C=C C[C@@H]1CC[C@@]2(C)[C@H](C)[C@](O)(CC[C@@]12C)C=C is pinguisenol. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule CCC(C)CCCC(C)CCCC(C)C is a sesquiterpene that is dodecane substituted by methyl groups at positions 2, 6 and 10. It has a role as a plant metabolite. It is a sesquiterpene and an alkane.
The molecule [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\C=C\c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\C=C\c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O is 3beta-O-trans-caffeoylbetulinic acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O is an organic cation obtained by protonation of the two free amino groups of 2'-N-acetylparomamine; major species at pH 7.3. It is a conjugate acid of 2'-N-acetylparomamine . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule COC1=C(C=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC is a flavan glycoside that is (2S)-flavan substituted by a hydroxy group at position 7, methoxy groups at positions 3' and 4' and a beta-D-glucopyranosyloxy group at position 5 respectively. It has a role as a plant metabolite. It is a flavan glycoside, a methoxyflavan, a hydroxyflavan, a monosaccharide derivative and a beta-D-glucoside. It derives from a (2S)-flavan.
The molecule CC(C)(CC1=CC=C(C=C1)OC)[NH2+]C[C@@H](C2=C3C(=CC(=C2)O)NC(=O)CO3)O is an organic cation obtained by protonation of the secondary hydroxy group of olodaterol It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an olodaterol.
The molecule [H][C@@]12CC[C@H](C)[C@]3(O)CC(=O)C(C)=C3C[C@@]1(C)CC[C@@H]2C(C)C [H][C@@]12CC[C@H](C)[C@]3(O)CC(=O)C(C)=C3C[C@@]1(C)CC[C@@H]2C(C)C is fusicoauritone. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\C=C/c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\C=C/c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O is 3beta-O-cis-caffeoylbetulinic acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O is an aldehyde resulting from the oxidation of the primary hydroxy group of paromamine to the corresponding aldehyde. Its functional parent is paromamine . It is also related to or classified as aldehyde  . It is also related to or classified as triamine  . It is also related to or classified as aminoglycoside , primary amino compound .
The molecule C1CS(=O)(=O)C2=C(N1)C(=O)C3=C(C2=O)C=CC(=N3)C(=O)O is an organic heterotricyclic compound, that is 3,4-dihydro-2H-[1,4]thiazino[2,3-g]quinoline-5,10 dione S,S-dioxide substituted at position 7 by a carboxyl group. It is an anti-inflmmatory alkaloid obtained from Aplidium. It has a role as a metabolite and an anti-inflammatory agent. It is a monocarboxylic acid, an alkaloid, an organic heterotricyclic compound, a sulfone and a member of p-quinones.
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O)CO)O)O)O)O)O)O is a glucotriose consisting of beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->2) glycosidic bonds. It derives from an alpha-D-Glcp-(1->2)-D-Glcp.
The molecule O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)COP(O)(O)=O O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)COP(O)(O)=O is A ribulose phosphate that is D-ribulose attached to phosphate groups at positions 1 and 5. It is an intermediate in photosynthesis. It has the role of plant metabolite . It has the role of Escherichia coli metabolite . Its functional parent is D-ribulose . It is a conjugate acid of D-ribulose 1,5-bisphosphate(4-) . It is also related to or classified as ribulose phosphate .
The molecule C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O is an NDP-alpha-D-glucose(2-) arising from deprotonation of the diphosphate OH groups of UDP-D-glucose; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UDP-D-glucose.
The molecule [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(=O)CO [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(=O)CO is A hydroxypregnenolone that is pregnenolone which has been substituted by a hydroxy group at position 21. It has the role of mouse metabolite . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as 21-hydroxy steroid , hydroxypregnenolone .
The molecule [H][C@@]12CC[C@H](C)C3=CC(=O)[C@@H](C)[C@]3(O)C[C@@]1(C)CC[C@@H]2C(C)C [H][C@@]12CC[C@H](C)C3=CC(=O)[C@@H](C)[C@]3(O)C[C@@]1(C)CC[C@@H]2C(C)C is anadensin. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule CO[C@@H]1CC(=O)C=CC[C@]1(/C=C\\C2=CC=CC=C2)O is a cyclic ketone that is cyclohept-2-en-1-one substituted by a hydroxy group at position 5, a methoxy group at position 6 and a 2-phenylethenyl group at position 5 (the 5R,6R stereoisomers). Isolated from the rootwood of Aeschynomene mimosifolia, it exhibits cytotoxic towards human cancer cell lines. It has a role as a metabolite. It is an enone, an ether, a tertiary alcohol, a member of styrenes and a cyclic ketone.
The molecule C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O is a derivative of tetracycline in which the amide function is substituted with a pyrrolidinomethyl group. It has a role as an antibacterial drug, a protein synthesis inhibitor, an antiprotozoal drug and a prodrug. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone.
The molecule CO[C@@H]([C@H](COC(=O)\C=C\c1ccc(O)cc1)Oc1ccc(CCCOC(=O)\C=C\c2ccc(O)c(OC)c2)cc1OC)c1ccc(O)c(OC)c1 CO[C@@H]([C@H](COC(=O)\C=C\c1ccc(O)cc1)Oc1ccc(CCCOC(=O)\C=C\c2ccc(O)c(OC)c2)cc1OC)c1ccc(O)c(OC)c1 is (-)-(7'R,8'S)-erythro-carolignan Y. It has the role of metabolite . It is also related to or classified as phenylpropanoid .
The molecule COc1cccc2[nH]cc(CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c12 COc1cccc2[nH]cc(CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c12 is A tripeptide that is glutathione in which the side-chain thiol group of the cysteine residue is substituted by a 4-methoxyindol-3-ylmethyl group. It has the role of metabolite . Its functional parent is indole-3-methanol .   It is also related to or classified as tripeptide  . It is also related to or classified as glutathione derivative , indoles , S-conjugate .
The molecule CC(=CCC1=C2C(=C3C(=C1O)CCC(O3)(C)C)C(=O)C(=C(O2)C4=CC(=C(C=C4)C[C@@H](C(=C)C)O)O)O)C is an extended flavonoid that is 7-hydroxyflavonol with an additional hydroxy group at position 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 5 and 6, a prenyl group at position 8 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 7-hydroxyflavonol, an extended flavonoid, a trihydroxyflavone and a pyranochromane.
The molecule C[NH+](C)[C@@H](CC1=CN=CN1)C(=O)[O-] is an amino acid zwitterion of N(alpha),N(alpha)-dimethyl-L-histidine having an anionic carboxy group and a protonated amino group. It is a tautomer of a N(alpha),N(alpha)-dimethyl-L-histidine.
The molecule CCCCC[C@@H](/C=C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)O)OO)OO is an icosanoid that is (5Z,9E,11Z,13E)-icosatetraenoic acid carrying two hydroperoxy substituents at positions 8 and 15 (the 8S,15S-stereoisomer). It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from an arachidonic acid. It is a conjugate acid of an 8(S),15(S)-DiHPETE(1-).
The molecule [H][C@@]12CC[C@H](C)C3=C(C[C@@]1(C)CC[C@@H]2C(C)C)[C@](C)(O)CC3=O [H][C@@]12CC[C@H](C)C3=C(C[C@@]1(C)CC[C@@H]2C(C)C)[C@](C)(O)CC3=O is rel-(1R,4S,6aS,7R,9aR)-1-Hydroxy-7-isopropyl-1,4,9a-trimethyl-1,4,5,6,6a,7,8,9,9a,10-decahydro-2H-dicyclopenta[a,d]cycloocten-3-one. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule CC(C)CC(=O)O is a C5, branched-chain saturated fatty acid. It has a role as a plant metabolite and a mammalian metabolite. It is a short-chain fatty acid, a methylbutyric acid and a branched-chain saturated fatty acid. It is a conjugate acid of an isovalerate.
The molecule CO[C@H]([C@H](COC(=O)\C=C\c1ccc(O)cc1)Oc1ccc(CCCOC(=O)\C=C\c2ccc(O)c(OC)c2)cc1OC)c1ccc(O)c(OC)c1 CO[C@H]([C@H](COC(=O)\C=C\c1ccc(O)cc1)Oc1ccc(CCCOC(=O)\C=C\c2ccc(O)c(OC)c2)cc1OC)c1ccc(O)c(OC)c1 is (-)-(7'S,8'S)-threo-carolignan Y. It has the role of metabolite . It is also related to or classified as phenylpropanoid .
The molecule COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O is an enantiomer of secoisolariciresinol having (-)-(2R,3R)-configuration. It has the role of antidepressant . It has the role of plant metabolite . It has the role of phytoestrogen . It is also related to or classified as secoisolariciresinol .
The molecule CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCC is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting only of lipid + core region. It derives from a 1,2-ditetradecanoyl-sn-glycerol.
The molecule CCCCCCCCCCCCCC(=O)[C@H](CO)[NH3+] is a cationic sphingoid that is the conjugate acid of 3-dehydrohexadecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a 3-dehydrohexadecasphinganine.
The molecule [H][C@@]12CC[C@H](C)[C@@]3([H])C(=O)C=C(C)[C@]3(O)C[C@@]1(C)CC[C@@H]2C(C)C [H][C@@]12CC[C@H](C)[C@@]3([H])C(=O)C=C(C)[C@]3(O)C[C@@]1(C)CC[C@@H]2C(C)C is rel-(3aR,4S,6aS,7R,9aR,10aS)-10a-Hydroxy-7-isopropyl-1,4,9a-trimethyl-4,5,6,6a,7,8,9,9a,10,10a-decahydro-3aH-dicyclopenta[a,d]cycloocten-3-one. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule C([C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)O is an alditol 5-phosphate and an arabinitol phosphate. It derives from a L-arabinitol and a D-arabinitol. It is a conjugate acid of a D-arabinitol 1-phosphate(2-).
The molecule CCC(C)CCCCCCCCCCCCCCCCC(=O)O is a methyl-branched fatty acid that is arachidic acid substituted by a methyl group at position 18. It has a role as a mammalian metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an icosanoic acid.
The molecule COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)cc3)[C@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O COc1cc(\C=C\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\C=C\c3ccc(O)cc3)[C@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O is (-)-(7'R,8'S)-erythro-carolignan X. It has the role of metabolite . It is also related to or classified as phenylpropanoid .
The molecule [NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O [NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O is an organic cation obtained by deprotonation of the amino group of 2-deoxy-scyllo-inosamine; major species at pH 7.3. It is a conjugate acid of 2-deoxy-scyllo-inosamine . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule C[C@@H](CC1=CC=C(C=C1)OC)NC[C@H](C2=CC(=C(C=C2)O)NC=O)O is an N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have S configuration. It is a conjugate base of a (S,S)-formoterol(1+). It is an enantiomer of an arformoterol.
The molecule CC/C=C\\C[C@@H](/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCC(=O)O)O)O)O 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 a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid.
The molecule Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3nc(=O)[n-]c(=O)c3nc2c(O)c1C Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3nc(=O)[n-]c(=O)c3nc2c(O)c1C is the trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of 6-hydroxy-FAD. It has the role of cofactor . It is also related to or classified as organophosphate oxoanion .
The molecule [H]C(=O)[C@@](O)(COP(O)(O)=O)[C@H](O)[C@H](O)CO [H]C(=O)[C@@](O)(COP(O)(O)=O)[C@H](O)[C@H](O)CO is the 2(1)-phospho derivative of D-hamamelose. Its functional parent is D-hamamelose . It is a conjugate acid of D-hamamelose 2(1)-phosphate(2-) . It is also related to or classified as phosphomethylribose  .
The molecule [H]C(c1cc2cc(OCCOc3cc(C)ccc3N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(cc2o1)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)=C1NC(=S)NC1=O [H]C(c1cc2cc(OCCOc3cc(C)ccc3N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(cc2o1)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)=C1NC(=S)NC1=O is A 1-benzofuran substituted at position 2 by a (5-oxo-2-thioxoimidazolidin-4-ylidene)methyl group, and at C-5 and C-6 by heavily substituted oxygen and nitrogen functionalities respectively. It has the role of fluorochrome . It is also related to or classified as 1-benzofurans .
The molecule C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]([C@H]3CCC(=O)[O-])(C)O is the conjugate base of testolic acid; major species at pH 7.3. It is a conjugate base of a testolic acid.
The molecule OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O is kanamycin A sulfate. It has the role of geroprotector . It has the role of antibacterial drug . It is also related to or classified as aminoglycoside sulfate salt .
The molecule [9Be] [9Be] is the stable isotope of beryllium with relative atomic mass 9.012182, 100 atom percent natural abundance and nuclear spin 3/2. It is also related to or classified as beryllium(0)  .
The molecule C1=CC=C(C(=C1)N(CC(=O)O)CC(=O)O)OCCOC2=CC=CC=C2N(CC(=O)O)CC(=O)O is a polyamino carboxylic acid in which bis(carboxymethyl)nitrilo groups are bonded to C-2 and C-2' of 1,1'-[ethane-1,2-diylbis(oxy)]dibenzene. It has a role as a chelator. It is a polyamino carboxylic acid and a tetracarboxylic acid.
The molecule O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn([C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn([C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N is an AMP-sugar in which the hydrogen at position 1 of AMP is substituted by a 5-phospho-beta-D-ribosyl group. It has the role of Escherichia coli metabolite . It is a conjugate acid of 1-(5-phosphonato-beta-D-ribosyl)-5'-AMP(4-) . It is also related to or classified as AMP-sugar  .
The molecule C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)OCCl)O)CCC4=CC(=O)C=C[C@]34C)O is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, an androstanoid, an organochlorine compound, a steroid acid ester and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an antilipemic drug.
The molecule 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)CC3=CC=CC=C3 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)CC3=CC=CC=C3 is N-[[(3S,9R,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-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .