anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C([O-])(C(=O)CBr)=O C([O-])(C(=O)CBr)=O is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-bromopyruvic acid, arising from deprotonation of the carboxy group. Its functional parent is pyruvate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .
The molecule C1(=C(C=C(C=C1OC)CC[NH+](C)C)O)O C1(=C(C=C(C=C1OC)CC[NH+](C)C)O)O is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .
The molecule CCCCC/C=C\\C/C=C\\CCCCCCCCOCC(=O)COP(=O)(O)O is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as (9Z,12Z)-octadecadienyl. It is a conjugate acid of a 1-(9Z,12Z)-octadecadienylglycerone 3-phosphate(2-).
The molecule [C@H](CC)(C(/C=C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O)O [C@H](CC)(C(/C=C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O)O is A member of the class of resolvins that is (5Z,8Z,11Z,13E,15E)-icosapentaenoic acid which is substituted at positions 17 and 18 by hydroxy groups (the 17,18S stereoisomer). It has the role of anti-inflammatory agent .  It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as diol  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid .
The molecule CC(C)=CCC[C@@]1(C)[C@H]2CCC(=C)[C@@H]1C2 CC(C)=CCC[C@@]1(C)[C@H]2CCC(=C)[C@@H]1C2 is A sesquiterpene consisting of a bicyclo[3.1.1]heptane skeleton substituted at position 2 by a methylidene group and at position 6 by methyl and 4-methylpent-3-en-1-yl groups (the all-S diastereoisomer). It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as bridged compound .
The molecule C1(=C(C=C(C=C1OC)CC[NH2+]C)O)O C1(=C(C=C(C=C1OC)CC[NH2+]C)O)O is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .
The molecule C1=CC(=CC=C1/C=C\\C(=O)NCCCCN=C(N)N)O is a p-coumaroylagmatine in which the double bond of the coumaroyl component has Z-geochemistry. It derives from a cis-4-coumaric acid. It is a conjugate acid of a (Z)-p-coumaroylagmatine(1+).
The molecule [H]C(=O)C(\C)=C\CC[C@@H](C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3 [H]C(=O)C(\C)=C\CC[C@@H](C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3 is A 3beta-sterol that is lanosterol carrying an oxo group at position 26. Its functional parent is lanosterol .  It is also related to or classified as 14alpha-methyl steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as steroid aldehyde , tetracyclic triterpenoid .
The molecule C#CC#CC=C=C/C=C\\C=C\\CC(=O)O is a straight-chain polyunsaturated fatty acid comprising tridecanoic acid having (E)- and (Z)-double bonds at positions 3 and 5 respectively, an allenic system at positions 7-9 and triple bonds at positions 10 and 12. It is a long-chain fatty acid, a polyunsaturated fatty acid, a straight-chain fatty acid, an acetylenic fatty acid, an allenic fatty acid and a terminal acetylenic compound.
The molecule [C@@H]12[C@@]([C@@H](CCC1=C)C2)(C)CC/C=C(/C(=O)O)\C [C@@H]12[C@@]([C@@H](CCC1=C)C2)(C)CC/C=C(/C(=O)O)\C is A sesquiterpenoid that is (+)-endo-beta-bergamotene in which one of the methyl groups attached to the C=C double bond in the side-chain has been oxidised to form the corresponding carboxylic acid. It has the role of insecticide . It has the role of plant metabolite . It is also related to or classified as sesquiterpenoid , bridged compound , alpha,beta-unsaturated monocarboxylic acid .
The molecule C[NH2+][C@@H](Cc1ccccc1)C([O-])=O C[NH2+][C@@H](Cc1ccccc1)C([O-])=O is zwitterionic form of N-methyl-L-phenylalanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .
The molecule [H][C@@]12CC3=C(C=CC(=O)N3)[C@@]([NH3+])(CC(C)=C1)\C2=C\C [H][C@@]12CC3=C(C=CC(=O)N3)[C@@]([NH3+])(CC(C)=C1)\C2=C\C is A primary ammonium ion that is the conjugate acid of huperzine A resulting from the protonation of the primary amino group; major species at pH 7.3. It is a conjugate acid of huperzine A . It is also related to or classified as primary ammonium ion  .
The molecule CC1=C(C(=O)CC1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)CC=C is a partly enantiopure variant of allethrin consisting of a mixture of two allethrin isomers (1R,trans;1R and 1R,trans;1S) in an approximate ratio of 1:1. Widely registered mosquito adulticide and spatial repellent. Bioallethrin is a synthetic pyrethroid used as a pesticide against household pest insects such as mosquitoes, houseflies and cockroaches.
The molecule OC1=CC=C2C3(OC(C4=C3C=C(C=C4)C(O)=O)=O)C=5C(OC2=C1)=CC(=CC5)O.OC1=CC=C2C3(OC(C4=C3C=CC(=C4)C(O)=O)=O)C=5C(OC2=C1)=CC(=CC5)O OC1=CC=C2C3(OC(C4=C3C=C(C=C4)C(O)=O)=O)C=5C(OC2=C1)=CC(=CC5)O.OC1=CC=C2C3(OC(C4=C3C=CC(=C4)C(O)=O)=O)C=5C(OC2=C1)=CC(=CC5)O is A commercially available mixture of 5-carboxyfluorescein and 6-carboxyfluorescein isomers. A fluorescent dye, it is commonly used as a tracer agent. It has the role of tracer . It has the role of fluorescent dye . It is also related to or classified as mixture .
The molecule C1(=CC(=CC=C1O)CC[NH2+]C)OC C1(=CC(=CC=C1O)CC[NH2+]C)OC is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .
The molecule [Li+].[N+](=O)([O-])[O-] is the inorganic nitrate salt of lithium. It has a role as an oxidising agent. It is an inorganic nitrate salt and a lithium salt.
The molecule C\C(\C=N\NC(N)=[NH2+])=N/NC(N)=[NH2+] C\C(\C=N\NC(N)=[NH2+])=N/NC(N)=[NH2+] is A guanidinium ion obtained by protonation of the two imino nitrogens of mitoguazone; major species at pH 7.3. It is a conjugate acid of mitoguazone . It is also related to or classified as guanidinium ion  .
The molecule C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CC/C=C(\C)/C([O-])=O)[H])C)C)C C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CC/C=C(\C)/C([O-])=O)[H])C)C)C is 3beta-hydroxy-lanosta-8, 24-dien-26-oate. Its functional parent is lanosterol . It is also related to or classified as 14alpha-methyl steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as tetracyclic triterpenoid .
The molecule C1CCC(CC1)C2=CC3=C(C=C2)N4CCN[C@H]5C4=C3CCC5.Cl is a hydrochloride prepared from equimolar amounts of (R)-tetrindole and hydrochloric acid. It contains a (R)-tetrindole(1+). It is an enantiomer of a (S)-tetrindole hydrochloride.
The molecule CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O is A menaquinone whose side-chain contains 8 isoprene units in an all-trans-configuration. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as menaquinone  .
The molecule CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and a docosanoic acid.
The molecule C1=CC(=CC=C1C(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 4-hydroxybenzoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 4-hydroxybenzoyl-AMP.
The molecule O1[C@@H]([C@H]([C@](O)(C1)CC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C=C2)CO)C4=CC(OC)=C(O)C=C4 O1[C@@H]([C@H]([C@](O)(C1)CC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C=C2)CO)C4=CC(OC)=C(O)C=C4 is 4-{[(3s,4r,5s)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)tetrahydro-3-furanyl]methyl}-2-methoxyphenyl beta-d-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .
The molecule [C@@]123C(=NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2[NH+](CC=C5)CC3)CC)(C(=O)OC)O [C@@]123C(=NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2[NH+](CC=C5)CC3)CC)(C(=O)OC)O is an indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of (3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersonine . It is also related to or classified as indole alkaloid cation .
The molecule S1(=O)C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N S1(=O)C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N is Lamivudine sulfoxide. It is also related to or classified as nucleobase-containing molecular entity , carbohydrate derivative .
The molecule P(OC[C@@H](COC(CCCCC)=O)OC(CCCCC)=O)(=O)(O)O P(OC[C@@H](COC(CCCCC)=O)OC(CCCCC)=O)(=O)(O)O is A 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as hexanoyl. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate  . It is also related to or classified as hexanoate ester  .
The molecule O1C(OC2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=CC=C4)C(O)C(O)C1CO O1C(OC2C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=CC=C4)C(O)C(O)C1CO is 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C1=CC(=CC=C1C(C2=C(C(=C(C=C2)Cl)O)O)C(Cl)(Cl)Cl)Cl is a chlorocatechol and a member of monochlorobenzenes. It has a role as a mouse metabolite. It derives from a DDT.
The molecule CC(C)=CCCC1(C)C2CC=C(C)C1C2 CC(C)=CCCC1(C)C2CC=C(C)C1C2 is A sesquiterpene consisting of a bicyclo[3.1.1]hept-2-ene skeleton substituted at positions 2 and 6 by methyl groups and at position 6 by a 4-methylpent-3-en-1-yl group. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , bridged compound .
The molecule [O-]C(=O)CCCCCC([O-])=O [O-]C(=O)CCCCCC([O-])=O is A dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of pimelic acid.  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as pimelate .
The molecule [C@@]123[C@@H](NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2[NH+](CC=C5)CC3)CC)(C(=O)OC)O [C@@]123[C@@H](NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2[NH+](CC=C5)CC3)CC)(C(=O)OC)O is an indole alkaloid cation that is the conjugate acid of (3R)-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of (3R)-3-hydroxy-2,3-dihydrotabersonine . It is also related to or classified as indole alkaloid cation .
The molecule CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCCCC is a wax ester resulting from the formal condensation of the carboxy group of elaidic acid with the hydroxy group of hexadecan-1-ol. It derives from an elaidic acid and a hexadecan-1-ol.
The molecule C[N+]1=C2C=CC=C(C2=NC3=CC=CC=C31)C(=O)[O-] is an iminium betaine consisting of phenazine carrying carboxylate- and methyl substituents at positions 1 and 5 respectively. It is a phenazine and an iminium betaine.
The molecule CO[C@H](C\C=C/C=C/CC\C=C\C[C@H](C)\C=C\C(\CC([O-])=O)=C/C([O-])=O)C(\C)=C/C=C(\C)C([O-])=O CO[C@H](C\C=C/C=C/CC\C=C\C[C@H](C)\C=C\C(\CC([O-])=O)=C/C([O-])=O)C(\C)=C/C=C(\C)C([O-])=O is A tricarboxylic acid anion resulting from the deprotonation of the three carboxy groups of bongkrekic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid anion .
The molecule O1C(OC2=C3OC4=C(OC)C=C(CCCC(O)C(=O)CC(O)C(=C3)C=C2)C=C4)C(O)C(O)C(O)C1C(O)=O O1C(OC2=C3OC4=C(OC)C=C(CCCC(O)C(=O)CC(O)C(=C3)C=C2)C=C4)C(O)C(O)C(O)C1C(O)=O is 6-({8,11-dihydroxy-17-methoxy-10-oxo-2-oxatricyclo[13.2.2.1?,?]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O[C@@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C4C=CC(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O)C)CO)O)O is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid.
The molecule [H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C [H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C is A tetracycline analogue having a dimethylamino group at position 7 and lacking the methyl and hydroxy groups at position 5. It has the role of geroprotector . It has the role of antibacterial drug . It has the role of Escherichia coli metabolite . It is a conjugate acid of minocycline(1-) . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as tetracyclines , tetracenomycin .
The molecule C1(=C(C=C(C=C1OC)CC[NH2+]C)O)OC C1(=C(C=C(C=C1OC)CC[NH2+]C)O)OC is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .
The molecule CC\\1=N[C@H](S/C1=C\\COP(=O)(O)O)C(=O)O is a 2,5-dihydro-1,3-thiazole carrying carboxy-, methyl- and (2-phosphonooxy)ethylidene-substituents at positions 2, 4 and 5 respectively. It has a role as a bacterial metabolite. It is a member of 1,3-thiazoles, a monocarboxylic acid, a phosphate monoester and an olefinic compound.
The molecule O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4)[H] O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4)[H] is 4'-O-Glucosylvitexin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)CC(C)C C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)CC(C)C is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O is A gluconic acid phosphate having the phosphate group at the 6-position. It is an intermediate in the pentose phosphate pathway. It has the role of fundamental metabolite . It is a conjugate acid of 6-phospho-D-gluconate . It is a conjugate acid of 6-phosphonatooxy-D-gluconate . It is also related to or classified as gluconic acid phosphate .
The molecule C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2[C@@H](C=C1C=C)O)(CCCC3(C)C)C is a diterpenoid that is the 11alpha-hydroxy-derivative of ent-cassa-12,15-diene. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.
The molecule C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)C(=O)[O-])C4=C(NC5=CC=CC=C54)O is a monocarboxylic acid anion that is the conjugate base of deoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a deoxyviolaceinic acid.
The molecule C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN is a C-nitro compound that is phenylhydrazine substituted at the 2- and 4-positions by nitro groups. It has a role as a reagent. It is a member of phenylhydrazines and a C-nitro compound.
The molecule [NH3+][C@H](C[SeH])C(O)=O [NH3+][C@H](C[SeH])C(O)=O is A selenocysteinium that has D configuration. It is a conjugate acid of D-selenocysteine . It is also related to or classified as selenocysteinium  .
The molecule C=1(C=C(C(O)=CC1)O)CC[NH+](C)C C=1(C=C(C(O)=CC1)O)CC[NH+](C)C is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .
The molecule C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C=C/C=C(\\C)/C(=O)[O-] is a carboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of beta-D-glucosyl crocetin. The major species at pH 7.3. It is a conjugate base of a beta-D-glucosyl crocetin.
The molecule C[C@@H]1O[C@@H](C[C@H](N)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O C[C@@H]1O[C@@H](C[C@H](N)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O is A dTDP-sugar having beta-L-daunosamine as the sugar component. It has the role of bacterial metabolite . Its functional parent is daunosamine . It is a conjugate acid of dTDP-beta-L-daunosamine(1-) . It is also related to or classified as dTDP-sugar  .
The molecule CC(C)CCC[C@](C)([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O is an oxysterol that is cholesterol substituted by hydroxy groups at positions 17 and 20 (the 20R-stereoisomer). It has a role as a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 20-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
The molecule NCCC[C@H](N)C(O)=O NCCC[C@H](N)C(O)=O is an optically active form of ornithine having L-configuration. It has the role of hepatoprotective agent . It has the role of mouse metabolite . It has the role of algal metabolite . It is a conjugate acid of L-ornithinate . It is also related to or classified as ornithine  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .
The molecule C=1C=C(C=CC1O)CC[NH+](C)C C=1C=C(C=CC1O)CC[NH+](C)C is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .
The molecule CCC(=O)[O-].[Na+] is an organic sodium salt comprising equal numbers of sodium and propionate ions. It has a role as an antifungal drug and a food preservative. It contains a propionate.
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]5O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@]%10(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O%10)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]5O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@]%10(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O%10)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO is an amino oligosaccharide that is a branched undecasaccharide derivative in which two linear pentasaccharide branches, each formed from alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine are linked (1->3) and (1->6) to an N-acetyl-alpha-D-galactosamine residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino oligosaccharide .
The molecule C[C@@H](O)C[NH3+] C[C@@H](O)C[NH3+] is an ammonium ion obtained by protonation of the amino group of (2R)-1-aminopropan-2-ol. It is a conjugate acid of (2R)-1-aminopropan-2-ol . It is also related to or classified as ammonium ion derivative .
The molecule [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H](O)[C@@H]1O [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H](O)[C@@H]1O is A nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-galactosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is also related to or classified as nucleotide-sugar oxoanion .
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-])OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O is a monocarboxylic acid anion that is the conjugate base of alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine arising from deprotonation of the carboxylic acid function of the alpha-N-acetylneuraminyl residue. It is a monocarboxylic acid anion, an anionic ganglioside and a N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactoside(1-). It is a conjugate base of an alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine.
The molecule CC(=CCN=C1C2=C(N=CN2)N(C=N1)CC[C@@H](C(=O)[O-])[NH3+])C is zwitterionic form of discadenine having an anionic carboxy group and a protonated amino group. It is a tautomer of a discadenine.
The molecule C=12C(=CC=CC1)C(=C(S2)C(N(CC=3C=CC=C(C3)C=4C=CN=CC4)[C@H]5CC[C@@H](CC5)NC)=O)Cl C=12C(=CC=CC1)C(=C(S2)C(N(CC=3C=CC=C(C3)C=4C=CN=CC4)[C@H]5CC[C@@H](CC5)NC)=O)Cl is A member of the class of 1-benzothiophenes that is 3-chloro-1-benzothiophene-2-carboxamide in which the amide nitrogen is substituted by trans-4-(methylamino)cyclohexyl and 3-(pyridin-4-yl)benzyl groups. A smoothened (Smo)  receptor agonist that antagonizes cyclopamine action at the Smo receptor. Activates the Hedgehog signaling pathway in a Patched independent manner. It has the role of SMO receptor agonist . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as phenylpyridine , 1-benzothiophenes , secondary amino compound , biaryl .
The molecule C(C(=O)O)N(CC(=O)O)CC(=O)O is a tricarboxylic acid and a NTA. It has a role as a nephrotoxic agent and a carcinogenic agent. It is a conjugate acid of a nitrilotriacetate(1-).
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](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[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](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@@H]1O is A branched amino heptasaccharide consisting of an N-acetyl-alpha-D-galactosamine residue to which are linked via (1->3) and (1->6) linkages two N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide units. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino heptasaccharide .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O is a quercetin O-glycoside that consists of quercetin substituted by a beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the leaves of Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a disaccharide derivative and a quercetin O-glycoside.
The molecule CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C is the L-enantiomer of an O-octanoylcarnitine. It has the role of human metabolite . It is also related to or classified as saturated fatty acyl-L-carnitine  . It is also related to or classified as medium-chain fatty acyl-L-carnitine  . It is also related to or classified as O-octanoylcarnitine  .