anonymous041/ChEBI-Augmented huggingface dataset:
The molecule O([C@@H]1[C@H]([C@H]([C@@H](O[C@H]1C)OC)O)O)[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H](C[C@H]([C@H](O3)C)O)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)C)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H](C[C@H]([C@H](O7)C)O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O[C@@H]%11[C@@H](C[C@H]([C@H](O%11)C)O)O)O[C@@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O)O)O)O)O)O)O)O O([C@@H]1[C@H]([C@H]([C@@H](O[C@H]1C)OC)O)O)[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H](C[C@H]([C@H](O3)C)O)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)C)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H](C[C@H]([C@H](O7)C)O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O[C@@H]%11[C@@H](C[C@H]([C@H](O%11)C)O)O)O[C@@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O)O)O)O)O)O)O)O is A methyl glycoside in which the glycosyl moiety consists of three alpha-D-galactosyl-(1->2)-[alpha-abequosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl tetrasaccharide units all linked sequentially (1->4). Corresponds to the O polysaccharide of Salmonella Typhimurium, a serogroup B nontyphoidal Salmonella serovar. It is also related to or classified as methyl glycoside , oligosaccharide derivative .
The molecule OC(=O)c1cccc(C=O)c1O OC(=O)c1cccc(C=O)c1O is A hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 3 is substituted by a formyl group. Its functional parent is salicylic acid . It is also related to or classified as aldehyde  .  It is also related to or classified as phenols  . It is also related to or classified as monohydroxybenzoic acid .
The molecule CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[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[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@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)NC(=O)C)O)C(=O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to the Cer(d18:1/22:0). It has a role as a mouse metabolite. It derives from a docosanoic acid.
The molecule C1=CC(=CC(=C1)OC(=O)C=CC2=CC=CO2)C=O C1=CC(=CC(=C1)OC(=O)C=CC2=CC=CO2)C=O is 3-(2-furanyl)-2-propenoic acid (3-formylphenyl) ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@H](CCCCCCCCCCC/C=C\CCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@H](CCCCCCCCCCC/C=C\CCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is (3S,15Z)-3-hydroxytetracosenoyl-CoA(4-). It is also related to or classified as very long-chain (S)-3-hydroxyacyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .
The molecule Oc1cc2cc[nH]c2cc1O Oc1cc2cc[nH]c2cc1O is 5,6-dihydroxyindole. It has the role of mouse metabolite . It is also related to or classified as dihydroxyindole .
The molecule C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O is 4-Androstenediol. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .
The molecule CCCCCCCCCCCCCCCCC/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 is a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-icosenoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-icosenoyl-CoA(4-).
The molecule CC(\C=C\C=C(C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C CC(\C=C\C=C(C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C is capsanthin. It has the role of plant metabolite . It is also related to or classified as carotenone .
The molecule C=1N=C(N=CC1)N2CCN(CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O.Cl C=1N=C(N=CC1)N2CCN(CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O.Cl is A hydrochloride salt resulting from the reaction of equimolar amounts of buspirone and hydrogen chloride. It has the role of anxiolytic drug . It has the role of sedative . It has the role of serotonergic agonist . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It is also related to or classified as hydrochloride .
The molecule O[C@@H](CN1C[C@H](O)[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O O[C@@H](CN1C[C@H](O)[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O is A doubly-charged tricarboxylic acid anion arising from deprotonation of the carboxy groups and protonation of the amino group of 3-epi-3-hydroxymugineic acid. It is also related to or classified as tricarboxylic acid anion .
The molecule O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O is A carbohydrate acid anion that is a trianion arising from deprotonation of the carboxy and phospho groups of 8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .
The molecule CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)OC CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)OC is 2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester. It is also related to or classified as amino acid amide .
The molecule [Cl-].CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12 [Cl-].CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12 is carteolol hydrochloride. It has the role of beta-adrenergic antagonist . It has the role of antihypertensive agent . It has the role of anti-arrhythmia drug . It has the role of antiglaucoma drug . It is also related to or classified as hydrochloride .
The molecule c1ccc2oc(cc2c1)-c1ccncc1 c1ccc2oc(cc2c1)-c1ccncc1 is 4-(1-benzofuran-2-yl)pyridine. It has the role of antidepressant . It is also related to or classified as pyridines , 1-benzofurans .
The molecule CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid.
The molecule C=1N(C(NC(C1C)=O)=O)[C@@H]2O[C@@H]([C@H](C2)O)COP(OP(OC3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)(=O)[O-])(=O)[O-] C=1N(C(NC(C1C)=O)=O)[C@@H]2O[C@@H]([C@H](C2)O)COP(OP(OC3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)(=O)[O-])(=O)[O-] is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-L-rhamnose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule O=C1C2=C3OC(=CC(C3=C(COC4OC(C(O)C(C4)(N)C)C)C=C2C(=O)C=5C1=C(O)C(=CC5)[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H]([C@@H](O)[C@H](C7)O)C)[C@H](C6)N(C)C)C)=O)C(O)(C(O)C)C O=C1C2=C3OC(=CC(C3=C(COC4OC(C(O)C(C4)(N)C)C)C=C2C(=O)C=5C1=C(O)C(=CC5)[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H]([C@@H](O)[C@H](C7)O)C)[C@H](C6)N(C)C)C)=O)C(O)(C(O)C)C is Pluraflavin B. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .
The molecule CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)OC CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)OC is A methyl ester resulting from the formal condensation of aklanonic acid with methanol. Its functional parent is aklanonic acid . It is a conjugate acid of methyl aklanonate(1-) . It is also related to or classified as methyl ester  .  It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as polyphenol .
The molecule Cl.O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2 Cl.O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2 is A hydrochloride obtained by reaction of fasudil with one equivalent of hydrochloric acid. It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of calcium channel blocker . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of neuroprotective agent . It has the role of nootropic agent . It is also related to or classified as hydrochloride .
The molecule CC(C)CCON=O CC(C)CCON=O is A nitrite ester having isopentyl as the alkyl group. It has the role of vasodilator agent . It has the role of antihypertensive agent . Its functional parent is isoamylol . It is also related to or classified as nitrite esters .
The molecule [O-]S(=O)(=O)[O-].[Ni+2] is a metal sulfate having nickel(2+) as the metal ion. It has a role as an allergen. It contains a nickel(2+).
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C is A steroid glucuronide anion that is the conjugate base of chenodeoxycholic acid 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3.  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .
The molecule S1C(=N[C@@H](C1)/C=C\CC\C=C/C=C(\CC[C@@H](OC)CC=C)/C)[C@H]2[C@@H](C)C2 S1C(=N[C@@H](C1)/C=C\CC\C=C/C=C(\CC[C@@H](OC)CC=C)/C)[C@H]2[C@@H](C)C2 is Curacin B. It is also related to or classified as organosulfur compound , organonitrogen compound , heterocyclic compound .
The molecule O=C1OC[C@]2([C@H]3[C@@]([C@H](C(=C)CC3)CO[C@@H](C(=O)O)[C@@H](C(=O)OC[C@]4([C@H]5[C@@]([C@@H](CO[C@H]([C@@H]1CC(=O)O)C(=O)OC)C(=C)CC5)(CCC4)C)C)CC(=O)O)(CCC2)C)C O=C1OC[C@]2([C@H]3[C@@]([C@H](C(=C)CC3)CO[C@@H](C(=O)O)[C@@H](C(=O)OC[C@]4([C@H]5[C@@]([C@@H](CO[C@H]([C@@H]1CC(=O)O)C(=O)OC)C(=C)CC5)(CCC4)C)C)CC(=O)O)(CCC2)C)C is Cryptoporic acid K. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule O=S(=O)(c1ccccc1)c1ccccc1 O=S(=O)(c1ccccc1)c1ccccc1 is A sulfone compound having two S-phenyl substituents. It has been found in plants like Gnidia glauca and Dioscorea bulbifera. It has the role of plant metabolite . It is also related to or classified as sulfone  .
The molecule Oc1ccc(Cl)cc1 Oc1ccc(Cl)cc1 is A monochlorophenol substituted at the pare position by a chlorine atom. It is also related to or classified as monochlorophenol  .
The molecule CC(C)C(=C)C\C=C(/C)C=O CC(C)C(=C)C\C=C(/C)C=O is A hexadienal that is hexa-2,5-dienal substituted by a an isopropyl group at position 5 and a methy group at position 2 (the 2E-stereoisomer). It is also related to or classified as hexadienal .
The molecule CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O is an N-acylsphinganine-1-phosphocholine in which the ceramide N-acyl group is specified as nonadecanoyl. It is a N-acylsphinganine-1-phosphocholine and a sphingomyelin 37:0. It derives from a nonadecanoic acid.
The molecule O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CO)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CO)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C is A glycosyl alditol consisting of alpha-L-fucopyranose, beta-D-galactopyranose, and D-glucitol joined in sequence by (1->2) and (1->3) glycosidic bonds. Its functional parent is D-glucitol . Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp . It is also related to or classified as glycosyl alditol .
The molecule S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=CC4)[C@@H]5[C@@H](OC(=O)[C@@H]([C@@H](O)[C@@H](C(=O)C(=CC)C)C)C)C=CC=C5C2)C S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=CC4)[C@@H]5[C@@H](OC(=O)[C@@H]([C@@H](O)[C@@H](C(=O)C(=CC)C)C)C)C=CC=C5C2)C is Boydine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2 O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2 is an isoquinoline substituted by a (1,4-diazepan-1-yl)sulfonyl group at position 5. It is a Rho-kinase inhibitor and its hydrochloride hydrate form is approved for the treatment of cerebral vasospasm and cerebral ischemia. It has the role of geroprotector . It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of calcium channel blocker . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of neuroprotective agent . It has the role of nootropic agent . It is also related to or classified as isoquinolines , N-sulfonyldiazepane .
The molecule C1=CC(=CC=C1CNC(=O)C2=C(C(=NN2)[N+](=O)[O-])Cl)Cl C1=CC(=CC=C1CNC(=O)C2=C(C(=NN2)[N+](=O)[O-])Cl)Cl is 4-chloro-N-[(4-chlorophenyl)methyl]-3-nitro-1H-pyrazole-5-carboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .
The molecule Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl is A chlorocatechol that is catechol in which all of the hydrogens attached to the benzene ring are replaced by chlorines. Its functional parent is 1,2,3,4-tetrachlorobenzene .  It is also related to or classified as tetrachlorobenzene  . It is also related to or classified as chlorocatechol .
The molecule CC(C)(C)C1=CC=C(C=C1)OC=2C=CC(=CN2)N CC(C)(C)C1=CC=C(C=C1)OC=2C=CC(=CN2)N is CB-103. It has the role of inhibitor . It has the role of antineoplastic agent . It is also related to or classified as organic molecular entity .
The molecule C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 is an oxaspiro compound that is(5beta,25R)-spirostan substituted by a beta-hydroxy group at position 3. It has a role as an antineoplastic agent and a metabolite. It is an oxaspiro compound, a 3beta-hydroxy steroid, an organic heterohexacyclic compound and a sapogenin. It derives from a hydride of a (25R)-5beta-spirostan.
The molecule O=C1O[C@@H](CC(=O)O[C@H](CC(=O)O[C@@H](CC=2C=C(O)C=C(C2C(O[C@H](CC(O[C@@H](CC=3C1=C(O)C=C(O)C3)C)=O)C)=O)O)C)COC(=O)C)C O=C1O[C@@H](CC(=O)O[C@H](CC(=O)O[C@@H](CC=2C=C(O)C=C(C2C(O[C@H](CC(O[C@@H](CC=3C1=C(O)C=C(O)C3)C)=O)C)=O)O)C)COC(=O)C)C is Talapolyester E. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule O([C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]1CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO O([C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]1CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO is A glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 4 have been converted into the corresponding beta-D-glucopyranosyl and alpha-D-glucopyranosyl derivatives, respectively. Its functional parent is sophorose . Its functional parent is maltose . It is also related to or classified as glucotriose .
The molecule [H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)[C@@H](C)C=O [H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)[C@@H](C)C=O is an  iridodial that is (1R,2R)-2-[(2R)-1-oxopropan-2-yl]cyclopentanecarbaldehyde substituted by a methyl group at position 2 (2S-stereoisomer). It has the role of plant metabolite . It is also related to or classified as iridodial  .
The molecule C[C@H]([C@@H](C(=O)[O-])N)O is an L-alpha-amino acid anion that is the conjugate base of L-threonine, arising from deprotonation of the carboxy group. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a threoninate and a L-alpha-amino acid anion. It is a conjugate base of a L-threonine. It is an enantiomer of a D-threoninate.
The molecule C=1(C(=CC=C(C1)C(C([O-])=O)O)O)CC=C(C)C C=1(C(=CC=C(C1)C(C([O-])=O)O)O)CC=C(C)C is A hydroxy monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxymandelic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule Nc1ccc(cc1)S([O-])(=O)=O Nc1ccc(cc1)S([O-])(=O)=O is an aminobenzenesulfonate that is the conjugate base of 4-aminobenzenesulfonic acid. It has the role of xenobiotic metabolite . It is also related to or classified as aminobenzenesulfonate  .
The molecule COC1=C(C=C2C3CC4=CC(=C(C=C4C(N3)CC2=C1)OC)OC)OC is a racemate comprising equimolar amounts of (R,R)- and (S,S)-pavine. It has a role as a plant metabolite. It contains a (R,R)-pavine and a (S,S)-pavine. It is a conjugate base of a pavine(1+).
The molecule O=C(OC)C=CC=CC=CC=CC=CCCCCCCCCCCC O=C(OC)C=CC=CC=CC=CC=CCCCCCCCCCCC is Docosapentaenoic acid methyl ester. It is also related to or classified as fatty acid ester  .
The molecule CCCCN1C(=CC=C1C=O)CO is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a butyl group.
The molecule [C@H]12[C@H]([C@@](CC(N)=O)(C)C3=[N+]1[Ni-2]45[N+]=6[C@H](C3)[C@H]([C@H](CCC([O-])=O)C6C=C7N5C(=CC8=[N+]4[C@]9(C2)[C@@]([C@@H]8CCC([O-])=O)(C)CC(N9)=O)[C@H]([C@@H]7CCC([O-])=O)CC([O-])=O)CC([O-])=O)CCC([O-])=O [C@H]12[C@H]([C@@](CC(N)=O)(C)C3=[N+]1[Ni-2]45[N+]=6[C@H](C3)[C@H]([C@H](CCC([O-])=O)C6C=C7N5C(=CC8=[N+]4[C@]9(C2)[C@@]([C@@H]8CCC([O-])=O)(C)CC(N9)=O)[C@H]([C@@H]7CCC([O-])=O)CC([O-])=O)CC([O-])=O)CCC([O-])=O is A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of 15,17(3)-seco-F430-17(3)-acid; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion , hexacarboxylic acid anion .
The molecule ClC1=C(OC)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)COC(=O)N)=O)OC(=O)CC)(O4)C)C)C3)=O)C ClC1=C(OC)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)COC(=O)N)=O)OC(=O)CC)(O4)C)C)C3)=O)C is N-(6-O-carbamoyl-beta-D-glucopyranosyl)-N-demethylansamitocin P. It is also related to or classified as O-acyl carbohydrate , fatty acid derivative .
The molecule C[C@H]1O[C@H](C)c2c(O)c3C(=O)C[C@]4(O)O[C@@H]5[C@@H](C)O[C@H](C)c6c([O-])c7C(=O)C[C@]8(O)O[C@H]1c2c1c8c7c(c56)c4c31 C[C@H]1O[C@H](C)c2c(O)c3C(=O)C[C@]4(O)O[C@@H]5[C@@H](C)O[C@H](C)c6c([O-])c7C(=O)C[C@]8(O)O[C@H]1c2c1c8c7c(c56)c4c31 is A phenolate anion obtained by deprotonation of one of the two phenolic hydroxy groups of xanthoaphin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .
The molecule O([C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO O([C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO is an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. Its functional parent is alpha-D-Manp-(1->2)-alpha-D-Manp . It is also related to or classified as alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp  .
The molecule C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O is a pentahydroxyflavanone that is the 2,3-dihydro derivative of quercetin. It is a pentahydroxyflavanone, a member of dihydroflavonols, a member of 3'-hydroxyflavanones, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a quercetin.
The molecule C=12[C@H]([C@@](CC(N)=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC([O-])=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC([O-])=O)(CC(N)=O)C)C(=C7CCC([O-])=O)CC([O-])=O)CC([O-])=O)CCC([O-])=O C=12[C@H]([C@@](CC(N)=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC([O-])=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC([O-])=O)(CC(N)=O)C)C(=C7CCC([O-])=O)CC([O-])=O)CC([O-])=O)CCC([O-])=O is A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of nickel-sirohydrochlorin a,c-diamide; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion , hexacarboxylic acid anion .
The molecule C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)N=N2)[C@H](C)CO C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)N=N2)[C@H](C)CO is (8S,9R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)N(C2)C(C=C)(C)C)C[C@H](CO)C O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)N(C2)C(C=C)(C)C)C[C@H](CO)C is Cyclomarazine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12 CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12 is the ammonium ion resulting from the protonation of the side-chain amino group of carteolol. It is a conjugate acid of carteolol . It is also related to or classified as ammonium ion derivative .
The molecule C[C@]([H])(C1(CCC(CC1)([H])C(N=C2C=CNC=C2)=O)[H])N.Cl.Cl C[C@]([H])(C1(CCC(CC1)([H])C(N=C2C=CNC=C2)=O)[H])N.Cl.Cl is Y-27632 dihydrochloride. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as organic molecular entity .
The molecule C(CCC(=O)[O-])CC=O is a straight-chain fatty acid anion and the conjugate base of 6-oxohexanoic acid, formed by deprotonation of the carboxylic acid group. It is a 6-oxo monocarboxylic acid anion, a straight-chain fatty acid anion, an aldehydic acid anion and an omega-oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 6-oxohexanoic acid.
The molecule FC1(F)C(F)(F)C(F)(F)C1(F)F FC1(F)C(F)(F)C(F)(F)C1(F)F is A fluorocarbon that is cyclobutane in which all eight hydrogens are replaced by fluorines. It has the role of food packaging gas . It has the role of food propellant .  It is also related to or classified as fluorocarbon  . It is also related to or classified as cyclobutanes .
The molecule C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])=CC(=C1)O C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])=CC(=C1)O is A steroid glucuronide anion that is the conjugate base of 16-epiestriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .
The molecule O=C1C2=C(O)C=C(OC)C=C2C(=O)[C@]34[C@]1(O3)[C@H](O[C@@H](C4)C(O)C(=O)N)CCC O=C1C2=C(O)C=C(OC)C=C2C(=O)[C@]34[C@]1(O3)[C@H](O[C@@H](C4)C(O)C(=O)N)CCC is Hypogeamicin D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .