anonymous041/ChEBI-Augmented huggingface dataset:
The molecule OC(=O)c1ccccc1NC=O OC(=O)c1ccccc1NC=O is an amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group. Its functional parent is anthranilic acid . It is a conjugate acid of N-formylanthranilate . It is also related to or classified as amidobenzoic acid .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)O is a very long-chain omega-3 fatty acid that is hexacosanoic acid having five double bonds located at positions 11, 14, 17, 20, 23 (the 11Z,14Z,17Z,20Z,23Z-isomer). It is an omega-3 fatty acid and a hexacosapentaenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoate.
The molecule [C@H]1(C([O-])=O)O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OC(=O)CNC(C2=C(C=CC=C2)O)=O [C@H]1(C([O-])=O)O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OC(=O)CNC(C2=C(C=CC=C2)O)=O is A carbohydrate acid derivative anion that is the conjugate base of salicyluric beta-D-glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion .
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]2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)O)OC(=O)C)O)O)O is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (3'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxyanthraquinone, a disaccharide derivative and an acetate ester. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone.
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/C(CC)C [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/C(CC)C is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of glucocochlearin(1-) . It is also related to or classified as alkylglucosinolic acid .
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCC=2C=CC=CC2 [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCC=2C=CC=CC2 is A aralkylglucosinolate that is the conjugate base of gluconasturtiin. It is also related to or classified as aralkylglucosinolate .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54 is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C([C@H](CC/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)O C([C@H](CC/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)O is A leukotriene that is 10,11-dihydroleukotriene B4 in which two of the methyl hydrogens at position 20 have been replaced by hydroxy groups. Its functional parent is leukotriene B4 .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as leukotriene  . It is also related to or classified as secondary alcohol  . It is also related to or classified as aldehyde hydrate  . It is also related to or classified as hydroxy polyunsaturated fatty acid .
The molecule CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine P-38:6 and a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine.
The molecule O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CCC(O)(C)C)C4=CC=C(OC)C=C4)C)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CCC(O)(C)C)C4=CC=C(OC)C=C4)C)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C is Wanepimedoside A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C is a monocarboxylic acid amide that is lysergamide in which one of the hydrogens attached to the amide nitrogen is substituted by a 1-hydroxypropan-2-yl group (S-configuration). An ergot alkaloid that has a particularly powerful action on the uterus, its maleate (and formerly tartrate) salt is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. It has a role as an oxytocic, a diagnostic agent, a toxin and a fungal metabolite. It is an ergot alkaloid, a monocarboxylic acid amide, a primary alcohol, a tertiary amino compound, an organic heterotetracyclic compound and a secondary amino compound. It derives from a hydride of an ergoline.
The molecule [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H](N)C(O)=O)C(O)=O [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H](N)C(O)=O)C(O)=O is isopenicillin N. It is a conjugate acid of isopenicillin N(1-) . It is also related to or classified as penicillin  .
The molecule CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C)CO)O is a triterpenoid saponin with rubiarbonol A as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a beta-D-glucoside, a triol, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a rubiarbonol A.
The molecule C(CN)C(C[C@@H](C(=O)[O-])[NH3+])Cl is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-chloro-L-lysine It is a conjugate base of a 4-chloro-L-lysinium. It is a tautomer of a 4-chloro-L-lysine.
The molecule O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(OC6OC(=C(O)C(=O)C6)C)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C(O)=O)C(O)=O O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(OC6OC(=C(O)C(=O)C6)C)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C(O)=O)C(O)=O is Soyasapogenol b base + o-ddmp, o-hexa-hexa. It is also related to or classified as triterpenoid saponin .
The molecule C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)OC)=O)/CCC=C(C)C C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)OC)=O)/CCC=C(C)C is A class II yanuthone that is 5,6-epoxy-cyclohex-2-en-1-one which is substituted at positions 3, 4, and 6 by methoxy, hydroxy, and trans,trans-farnesyl groups, respectively (the 4S,5R,6R stereoisomer). Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 51.7 +-4.7 muM). It has the role of antifungal agent . It has the role of Aspergillus metabolite . Its functional parent is (2-trans,6-trans)-farnesol .  It is also related to or classified as secondary alcohol  . It is also related to or classified as enol ether  . It is also related to or classified as class II yanuthone .
The molecule CC(=O)OC(C)(C)[C@H]1CC[C@@](C=C1)(C)OO is a p-menthane monoterpenoid that is p-menth-2-ene substituted by a hydroperoxy group at position 1 and an acetyloxy group at position 8 (the 1R,4S stereoisomer). Isolated from the leaves of Laurus nobilis, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a p-menthane monoterpenoid, an acetate ester and a peroxol.
The molecule O(C(C1OC2=C(C1)C=C3C(OC(=O)C=C3)=C2OC4OC(C(O)C(O)C4O)CO)(C)C)C5OC(C(O)C(O)C5O)C(O)=O O(C(C1OC2=C(C1)C=C3C(OC(=O)C=C3)=C2OC4OC(C(O)C(O)C4O)CO)(C)C)C5OC(C(O)C(O)C5O)C(O)=O is 3,4,5-trihydroxy-6-{[2-(7-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,7H-furo[3,2-g]chromen-2-yl)propan-2-yl]oxy}oxane-2-carboxylic acid.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .
The molecule [Ti](=O)O[Ti]=O [Ti](=O)O[Ti]=O is A titanium oxide with formula Ti2O3. It is also related to or classified as titanium oxides .
The molecule C1=C([C@H]([C@@H]([C@H]([C@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O)CO is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-valienol; major species at pH 7.3. It is a conjugate base of a GDP-valienol.
The molecule C1=CC=C(C=C1)N2C=CC=N2 is a member of the class of pyrazoles that is 1H-pyrazole substituted by a phenyl group at position 1. It is a member of pyrazoles and a member of benzenes. It derives from a hydride of a 1H-pyrazole.
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#14-CoA; major species at pH 7.3. It is a conjugate base of an oscr#14-CoA.
The molecule C(\CCCCCCC)=C\C/C=C\C/C=C\C/C=C\CCCC=C C(\CCCCCCC)=C\C/C=C\C/C=C\C/C=C\CCCC=C is an alkapentaene that is tricos-1-ene with 4 cis double bonds at positions 6,9,12 and 15. It has the role of algal metabolite . It is also related to or classified as alkapentaene  .
The molecule CCC[C@]1(C2=CC(=C(C(=C2C(=O)O1)C)O)O)OC is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methoxy group at position 3, a methyl group at position 7 and a propyl group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a metabolite, an antiviral agent and a Penicillium metabolite. It is a member of 2-benzofurans, a gamma-lactone, a member of catechols and an ether.
The molecule O1[C@@H]([C@H](O)[C@H](O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO O1[C@@H]([C@H](O)[C@H](O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO is 2''-galloylhyperin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule O1C2C(C3(C(C4C(CC3O)C5(C(=CC4)CC(OC6OC(C(OC7OC(C(O)C(O)C7O)C)C(O)C6OC8OC(C(O)C(O)C8O)C)CO)CC5)C)C2)C)C(C19OC(O)C(CC9)C)C O1C2C(C3(C(C4C(CC3O)C5(C(=CC4)CC(OC6OC(C(OC7OC(C(O)C(O)C7O)C)C(O)C6OC8OC(C(O)C(O)C8O)C)CO)CC5)C)C2)C)C(C19OC(O)C(CC9)C)C is Spirostane + 2o, -2h, o-hex-dhex-dhex. It is also related to or classified as steroid saponin .
The molecule CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCCC(C)(C)O)/C)/C is a carotenol that is 1',2'-dihydro-beta,psi-carotene which carries a hydroxy group at position 1'. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a hydride of a gamma-carotene.
The molecule O=C1C(=CO[C@@]2([C@@]1([C@H]3[C@@H](C[C@@H](C)CC3)C=C2)C)C)/C=C/C(=O)[C@@]4([C@@](O)(C=C[C@@H]5[C@@H]4CC[C@H](C5)C)C)C O=C1C(=CO[C@@]2([C@@]1([C@H]3[C@@H](C[C@@H](C)CC3)C=C2)C)C)/C=C/C(=O)[C@@]4([C@@](O)(C=C[C@@H]5[C@@H]4CC[C@H](C5)C)C)C is Subnudatone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule CN1C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC CN1C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC is LSM-40880. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(=O)C=O is the dialdehyde that is the smallest possible and which consists of ethane having oxo groups on both carbons. It has a role as a pesticide, an agrochemical and an allergen.
The molecule COC1=CC=C(C=C1)C2=NN=C(O2)C(=O)N3CC(C3)OC4=CC=C(C=C4)CN5CC(C5)(CO)CO is a diol resulting from hydrolysis of the oxetane ring of AZD1979. It is a diol, a N-acylazetidine, an aromatic ether, an oxadiazole and a tertiary carboxamide. It derives from an AZD1979.
The molecule CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/CO)/C)/C is an apo carotenoid triterpenoid compound consisting of 8'-apo-beta-carotene having a hydroxy group at the 8'-position and an (R)-hydroxy substituent at the 3-position.
The molecule C(\CCCCC)=C\C/C=C\C/C=C\C/C=C\CCCC=C C(\CCCCC)=C\C/C=C\C/C=C\C/C=C\CCCC=C is an alkapentaene that is henicos-1-ene with 4 cis double bonds at positions 6,9,12 and 15. It has the role of lipoxygenase inhibitor . It has the role of algal metabolite . It is also related to or classified as alkapentaene  .
The molecule C[C@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CC/C=C(\\C)/CC(=O)C=C(C)C is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4,8-dimethyl-3(E),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis and Ferula ferulioides, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a member of phenols, a sesquiterpenoid and a ketone.
The molecule CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O is methyl alpha-D-arabinoside. It is also related to or classified as alpha-D-arabinoside  . It is also related to or classified as monosaccharide derivative .
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C(CC)C [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/C(CC)C is an alkylglucosinolate that is the conjugate base of glucocochlearin. It is also related to or classified as alkylglucosinolate .
The molecule C(C(=O)C(=O)[O-])P(=O)(O)[O-] is a monocarboxylic acid anion obtained by deprotonation of the carboxy and one of the phosphonate OH groups of 3-phosphonopyruvic acid. It derives from a pyruvate and a phosphonate(1-). It is a conjugate base of a 3-phosphonopyruvic acid. It is a conjugate acid of a 3-phosphonatopyruvate(3-).
The molecule C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C is LSM-40885. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@@H](CC3=O)OC)C)O)C(=C)C(=O)O2 is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, a secondary alcohol, an organic heterotricyclic compound, a pseudoguaianolide and an ether.
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCC=2C=CC=CC2 [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCC=2C=CC=CC2 is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-phenyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is a conjugate acid of gluconasturtiin(1-) . It is also related to or classified as benzenes , aralkylglucosinolic acid .
The molecule CC1=CC=C(/C=C\2/CCN=C2)O1 CC1=CC=C(/C=C\2/CCN=C2)O1 is A member of the class of pyrrolines that is 1-pyrroline carrying a 5-methyl-2-furanyl)methylene at position 3. It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as pyrroline  . It is also related to or classified as furans , olefinic compound .
The molecule C1=C(C=C(C=C1O)S(=O)(=O)O)O is a dihydroxybenzenesulfonic acid that is resorcinol in which the hydrogen meta- to both of the hydroxy groups is replaced by a sulfonic acid group. It has a role as a metabolite. It derives from a resorcinol.
The molecule COC(=O)c1c(O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C COC(=O)c1c(O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C is A member of the class of tetracenes that is tetracenomycin C in which the methoxy group at position 3 is replaced by a phenolic OH. It has the role of bacterial metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as methyl ester  .   It is also related to or classified as enol ether  .  It is also related to or classified as enone  . It is also related to or classified as polyphenol , triol , tetracenomycin .
The molecule CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CNC=N5)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)N is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Ala-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the valyl residue at position 86 replaced by alanyl [MBP83-99(A(86))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.
The molecule NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[V](O)(O)(O)=O)[C@@H](O)[C@H]1O NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[V](O)(O)(O)=O)[C@@H](O)[C@H]1O is A vanadium coordination entity that is ADP in which a hydrogen of the terminal phosphate group has been replaced by a (trihydroxido)(oxido)vanadium moiety. Its functional parent is ADP . It is also related to or classified as vanadium coordination entity .
The molecule CC[C@H](C)[C@H](C(=O)O)N is an alloisoleucine and a D-alpha-amino acid. It is an enantiomer of a L-alloisoleucine. It is a tautomer of a D-alloisoleucine zwitterion.
The molecule [C@H](C([C@@H](C(=O)O)O)O)(C(=O)O)O is an arabinaric acid. It is a conjugate acid of a D-arabinarate(1-). It is an enantiomer of a L-arabinaric acid.
The molecule C=CC(C1=CC=C2CCCN21)=O C=CC(C1=CC=C2CCCN21)=O is A member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine carrying an acryloyl substituent at position 5. It has the role of mouse metabolite . It has the role of rat metabolite .  It is also related to or classified as enone  . It is also related to or classified as pyrrolizines , aromatic ketone .
The molecule C1=CC(=C(C=C1NC(=O)N)Cl)Cl is a member of the class of ureas that is urea substituted by a 3,4-dichlorophenyl group at position 1. It is a metabolite of the herbicide diuron. It has a role as a marine xenobiotic metabolite. It is a dichlorobenzene and a member of phenylureas.
The molecule CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)[O-])O)Cl)Cl)O)[NH2+]C is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of devancoaminyl vancomycin. It is a tautomer of a devancoaminyl vancomycin.
The molecule [H][C@]1(N)CONC1=O [H][C@]1(N)CONC1=O is A 4-amino-1,2-oxazolidin-3-one that has S configuration. An antibiotic isolated from Erwinia uredovora. It has the role of anticonvulsant . It has the role of EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor . It has the role of anti-HIV agent . It is also related to or classified as 4-amino-1,2-oxazolidin-3-one  .
The molecule C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)([C@@H](C)O)O is a pyrrolizine alkaloid obtained from senecionine by formal addition of hydrogen peroxide across the ethylidene double bond. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a triol and a tertiary amino compound. It derives from a senecionine.
The molecule C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@@]6([C@@H]([C@@H](CC(=O)C6=C5O)C)OC(=O)C)CO)O)O[C@@]2([C@@H]1OC(=O)C)CO)O is a biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetoxy groups at C-5 and C-5', hydroxy groups at C-1, C-1', C-8 and C-8', hydroxymethyl groups at C-10a and C-10a', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a member of xanthones, a biaryl, an acetate ester, a polyphenol and a primary alcohol.
The molecule C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3Br)O)OP(=O)(O1)[O-].[Na+] is an organic sodium salt having 8-bromoguanosine 3',5'-cyclic phosphate as the counterion. A membrane permeable cGMP analogue that activates protein kinase G (PKG). It is 4.3-fold more potent than cGMP in activating PKG1alpha and promotes relaxation of tracheal and vascular smooth muscle tissue in vitro. It has a role as a protein kinase G agonist and a muscle relaxant. It contains an 8-bromo-3',5'-cyclic GMP(1-).
The molecule [O-]C(=O)C1=C(Cl)C(Cl)=CC=C1 [O-]C(=O)C1=C(Cl)C(Cl)=CC=C1 is A chlorobenzoate obtained by deprotonation of the carboxy group of 2,3-dichlorobenzoic acid. The major species at pH 7.3. It is also related to or classified as chlorobenzoate .
The molecule C([C@@H](C(=O)O)O)S(=O)(=O)O is the (R)-enantiomer of 3-sulfolactic acid. It is a conjugate acid of a (R)-3-sulfolactate. It is an enantiomer of a (S)-3-sulfolactic acid.
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC2=CC=CC=C2)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O is a glycophytoceramide having a 4-O-(3-phenylpropyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule CCCC[C@H](C(=O)O)N is the D-enantiomer of 2-aminohexanoic acid. It is an enantiomer of a L-norleucine. It is a tautomer of a D-norleucine zwitterion.
The molecule CC1=CC=C(CC=2C=CNC2)O1 CC1=CC=C(CC=2C=CNC2)O1 is A diarylmethane in which the two aryl groups are specified as 5-methylfuran-2-yl and pyrrol-3-yl. It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as furans , pyrroles , diarylmethane .
The molecule CCC1=C(C(OC2=C1C=CC(=C2CN3CCCC3)O)(C)C)C4=CC=C(C=C4)OC is a member of the class of chromenes that is 2H-1-benzopyran substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of pyrrolidines, a monomethoxybenzene, a member of phenols and a member of chromenes.
The molecule CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C is an N-acylurea that is (8R)-ergoline-8-carboxamide in which the hydrogen attached to the piperidine nitrogen (position 6) is substituted by an allyl group and the hydrogens attached to the carboxamide nitrogen are substituted by a 3-(dimethylamino)propyl group and an N-ethylcarbamoyl group. A dopamine D2 receptor agonist, cabergoline is used in the management of Parkinson's disease and of disorders associated with hyperprolactinaemia. It has a role as a dopamine agonist, an antiparkinson drug and an antineoplastic agent.