anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4 is 1-[(4S,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F.CS(=O)(=O)O is a methanesulfonate (mesylate) salt prepared from equimolar amounts of dabrafenib and methanesulfonic acid. Used for treatment of metastatic melanoma. It has a role as an antineoplastic agent and a B-Raf inhibitor. It contains a dabrafenib.
The molecule C1(OCC2C1COC2C3=CC(=C(C(OC)=C3)OC4OC(C(O)C(O)C4O)CO)OC)C=5C=CC(=C(C5)OC6OC(C(O)C(O)C6O)CO)OC C1(OCC2C1COC2C3=CC(=C(C(OC)=C3)OC4OC(C(O)C(O)C4O)CO)OC)C=5C=CC(=C(C5)OC6OC(C(O)C(O)C6O)CO)OC is 5-{4-[4-(hexopyranosyloxy)-3,5-dimethoxyphenyl]tetrahydro-1H,3H-furo[3,4-c]furan-1-yl}-2-methoxyphenyl hexopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .
The molecule C1=COC(=C1)C(=O)NNC(=S)NC(=O)C2=CC=C(C=C2)Br C1=COC(=C1)C(=O)NNC(=S)NC(=O)C2=CC=C(C=C2)Br is 4-bromo-N-[[[2-furanyl(oxo)methyl]hydrazo]-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule O.Cl.CCN(CC)CC1=CC2=C(C=C1)C=C(COC(=O)NC1=CC=C(C=C1)C(=O)NO)C=C2 O.Cl.CCN(CC)CC1=CC2=C(C=C1)C=C(COC(=O)NC1=CC=C(C=C1)C(=O)NO)C=C2 is the monohydrate form of givinostat hydrochloride. It is a histone deacetylase inhibitor indicated for the treatment of Duchenne muscular dystrophy in patients 6 years of age and older. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It is also related to or classified as hydrate .
The molecule OC(CCCCCCCCCCCCCC(O)=O)CCC OC(CCCCCCCCCCCCCC(O)=O)CCC is 15-hydroxy stearic acid. It is also related to or classified as long-chain fatty acid  .
The molecule C[C@H]1CC[C@H]2[C@H](C2(C)C)C3=C(CC[C@@H]13)C is a tricyclic sesquiterpene that is 1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene carrying four methyl substituents at positions 1, 1, 4 and 7. It has a role as a plant metabolite. It is a carbotricyclic compound, a sesquiterpene and a polycyclic olefin. It is an enantiomer of a (-)-alpha-gurjunene.
The molecule C1(C(C(O)C(O)C(O1)OC2C(C(C(OC2OC=3C(C4=C(C=C(C=C4OC3C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)O)O)O)=O)CO)O)O)O)C C1(C(C(O)C(O)C(O1)OC2C(C(C(OC2OC=3C(C4=C(C=C(C=C4OC3C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)O)O)O)=O)CO)O)O)O)C is 7-[(6-deoxyhexopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 2-O-(6-deoxyhexopyranosyl)hexopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CN=C5 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CN=C5 is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC is LSM-13400. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [3HH] is the radioactive isotope of hydrogen with relative atomic mass 3.016049 and half-life of 12.33 years (from Greek taurhoiotatauomicronsigma, third). It contains a triton.
The molecule O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H]1CO O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H]1CO is an amino trisaccharide consisting of alpha-D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .
The molecule [C@@H]1(OC[C@]2([C@]1([H])CO[C@@H]2C3=CC(=C(OC4C(C(C(C(O4)CO)O)O)O)C=C3)OC)[H])C5=CC=C(OC6OC(C(C(C6O)O)O)CO)C(OC)=C5 [C@@H]1(OC[C@]2([C@]1([H])CO[C@@H]2C3=CC(=C(OC4C(C(C(C(O4)CO)O)O)O)C=C3)OC)[H])C5=CC=C(OC6OC(C(C(C6O)O)O)CO)C(OC)=C5 is 4-{(1S,3aR,4S,6aR)-4-[4-(hexopyranosyloxy)-3-methoxyphenyl]tetrahydro-1H,3H-furo[3,4-c]furan-1-yl}-2-methoxyphenyl hexopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .
The molecule C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C is (5S,6S,9R)-5-methoxy-14-[(2-methoxy-1-oxoethyl)amino]-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)[C@H](O)C5O)C O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)[C@H](O)C5O)C is Luteolin 7-(6''-malonylneohesperidoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)C/C(=C/C(=O)OCCCCCCCC(=O)[O-])/C)[C@H](C)O is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of marinolic acid C. The major species at pH 7.3. It is a monocarboxylic acid anion and a member of marilonates. It is a conjugate base of a marinolic acid C.
The molecule O([C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)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]([C@@H]1O)CO)O[C@@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO is A galactotriose consisting of beta-D-galactopyranose, alpha-D-galactopyranose and D-galactopyranose joined in sequence by (1->3) and (1->4) glycosidic linkages. It is also related to or classified as galactotriose .
The molecule O(C[C@]1(O[C@@H]([C@H]([C@@H]1O)O)CO)O)P(O)(=O)O O(C[C@]1(O[C@@H]([C@H]([C@@H]1O)O)CO)O)P(O)(=O)O is A D-fructofuranose 1-phosphate in which the anomeric centre has beta-configuration. It is a conjugate acid of beta-D-fructofuranose 1-phosphate(2-) . It is also related to or classified as D-fructofuranose 1-phosphate  .
The molecule CC(C)(C)OC(=O)CNC(=O)C1=C(N=CN1)C(=O)NC(C2=CC=CC=C2)C3=CC=CC=C3 CC(C)(C)OC(=O)CNC(=O)C1=C(N=CN1)C(=O)NC(C2=CC=CC=C2)C3=CC=CC=C3 is 2-[[[4-[[(diphenylmethyl)amino]-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]acetic acid tert-butyl ester. It is also related to or classified as tert-butyl ester  . It is also related to or classified as diarylmethane .
The molecule CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.
The molecule [C@@H]1([C@@H]([C@@](CO1)(O)CO)O)O[C@H]2[C@H](OC[C@H]3O[C@@H](OC=4C(C5=C(C=C(C=C5OC4C6=CC(=C(C=C6)O)O)O)O)=O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@H]([C@H](O)[C@H]2O)C [C@@H]1([C@@H]([C@@](CO1)(O)CO)O)O[C@H]2[C@H](OC[C@H]3O[C@@H](OC=4C(C5=C(C=C(C=C5OC4C6=CC(=C(C=C6)O)O)O)O)=O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@H]([C@H](O)[C@H]2O)C is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-O-{6-deoxy-2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-alpha-L-mannopyranosyl}-beta-D-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3 C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3 is 2,2,2-trifluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCOC1=C(C=CC(=C1)C=C2C(=O)N3C(C(=C(N=C3S2)C)C(=O)OCC)C=CC4=CC=CC=C4)OC(=O)C CCOC1=C(C=CC(=C1)C=C2C(=O)N3C(C(=C(N=C3S2)C)C(=O)OCC)C=CC4=CC=CC=C4)OC(=O)C is 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid ethyl ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .
The molecule O(CC)C(=O)C=1OC=CC1 O(CC)C(=O)C=1OC=CC1 is Ethyl furoate. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .
The molecule C(CC(=O)[O-])C(=O)C(=O)N is a 4-oxo monocarboxylic acid anion. It derives from a glutaramate. It is a conjugate base of a 4-oxoglutaramic acid.
The molecule O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C is Keioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CCOC(=O)C1=C(SC=C1C2=CC=C(O2)C)NC(=S)NC(=O)C3=CC=C(C=C3)F CCOC(=O)C1=C(SC=C1C2=CC=C(O2)C)NC(=S)NC(=O)C3=CC=C(C=C3)F is 2-[[[[(4-fluorophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-(5-methyl-2-furanyl)-3-thiophenecarboxylic acid ethyl ester. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule CCCCCCCCCCCCCC(O)CCCCCCCCCCCC CCCCCCCCCCCCCC(O)CCCCCCCCCCCC is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 13. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexacosanol .
The molecule COC1=CC=CC(=C1OC)CCCCCCCCCC2CC(=C)C(=O)O2 is a butan-4-olide having a methylidene group at the 3-position and a 9-(2,3-dimethoxyphenyl)nonyl substituent at the 5-position. It is a butan-4-olide and a dimethoxybenzene.
The molecule C1=CC(=CC=C1C2=C(C(=O)C=3C(=CC(=CC3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C=3C(=CC(=CC3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O is 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 2-O-hexopyranosylhexopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C is N-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide. 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@]2([C@H]([C@H]1O)[C@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)O)OC(=O)/C=C/C4=CC=CC=C4 is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a cinnamate ester and a lathyrane diterpenoid.
The molecule [C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(O)(=O)O)OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O [C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(O)(=O)O)OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O is A 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl substituent are specified as oleoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. Its functional parent is oleic acid . It is a conjugate acid of 1-oleoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate  .
The molecule CC1=CC=C(C=C1)SC(=O)C2=C(N=C(S2)C)C(F)(F)F CC1=CC=C(C=C1)SC(=O)C2=C(N=C(S2)C)C(F)(F)F is 2-methyl-4-(trifluoromethyl)-5-thiazolecarbothioic acid S-(4-methylphenyl) ester. It is also related to or classified as aromatic carboxylic acid , thiazoles .
The molecule O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O is A doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of beta-D-glucose 6-phosphate; major species at pH 7.3. It has the role of fundamental metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)COS(=O)(=O)O)CO)O)O is an amino disaccharide comprising N-acetyl-beta-D-galactosamine and N-acetyl-6-O-sulfo-D-glucosamine residues linked (1->4). It is an amino disaccharide, an oligosaccharide sulfate, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule O[C@H]1[C@@H]([C@@H]([C@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@@H](O[C@@H]([C@H]2O)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)NC(C)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)O[C@H]8[C@@H]([C@H]([C@@H](O[C@@H]8CO[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O[C@]%12(O[C@]([C@@H]([C@H](C%12)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)NC(C)=O)O O[C@H]1[C@@H]([C@@H]([C@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@@H](O[C@@H]([C@H]2O)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)NC(C)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)O[C@H]8[C@@H]([C@H]([C@@H](O[C@@H]8CO[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O[C@]%12(O[C@]([C@@H]([C@H](C%12)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)NC(C)=O)O is an amino oligosaccharide that is a branched undecasaccharide derivative consisting of a heptasaccharide chain of alpha-sialyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (2->3), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl tetrasaccharide branch and to the reducing end N-acetyl-beta-D-glucosamine residue of which is (1->6)-linked an alpha-L-fucose residue. When it is the N-glycan content of the tumour necrosis factor (TNF) alpha blocker cetuximab, the terminal Neu5Ac residue may be replaced by Neu5Gc, while the fucose residue may be absent. When it is the N-glycan content of the tumour necrosis factor (TNF) alpha blocker infliximab, the terminal Neu5Ac residue may be replaced by Neu5Gc, while one or both of the fucose and terminal galactose residues may be absent. It is also related to or classified as glucosamine oligosaccharide , N-glycan derivative , amino oligosaccharide .
The molecule CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCCN5CCCC5 CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCCN5CCCC5 is (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-pyrrolidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule O(OC(C)(C)C)C(CCCCC)/C=C/C=C/CCCCCCCC(OC)=O O(OC(C)(C)C)C(CCCCC)/C=C/C=C/CCCCCCCC(OC)=O is methyl 13-butylperoxy-9,11-octadecadienoate. It is also related to or classified as fatty acid methyl ester  .
The molecule C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N is an S-conjugate dipeptide consisting of L-gamma-glutamyl-L-cysteine in which the the cysteine side chain is substituted by a cyano(indol-3-yl)methyl group. It has a role as a metabolite. It is a S-conjugate, a member of indoles, a nitrile and a dipeptide. It derives from a gamma-glutamylcysteine and an indole-3-acetonitrile.
The molecule O([C@@H]1[C@@H](O)[C@H](OC=2C(C3=C(C=C(C=C3OC2C4=CC=C(C=C4)O)O)O)=O)O[C@@H]([C@H]1O)CO)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C O([C@@H]1[C@@H](O)[C@H](OC=2C(C3=C(C=C(C=C3OC2C4=CC=C(C=C4)O)O)O)=O)O[C@@H]([C@H]1O)CO)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C is Kaempferol-3-glucoside-3''-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule [NH3+][C@H](CCOc1ccc(cc1)C(=N\O)\C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O [NH3+][C@H](CCOc1ccc(cc1)C(=N\O)\C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O is an alpha-amino-acid anion that is the conjugate base of nocardicin A, arising from deprotonation of the carboxy groups and protonation of the amino group. It is a conjugate acid of nocardicin A(2-) . It is also related to or classified as alpha-amino-acid anion .
The molecule CC(=O)N[C@@H](C1=CC=CC=C1)C(=O)[O-] is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-alpha-phenylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-L-alpha-phenylglycine.
The molecule CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC=3C(=O)C=4C(=CC(=CC4OC3C=5C=CC(=CC5)O)O)O)O)O)O)O)O)O CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC=3C(=O)C=4C(=CC(=CC4OC3C=5C=CC(=CC5)O)O)O)O)O)O)O)O)O is 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule O=C(CCCCCCCCCCCCCCCCCC)CCC(O)=O O=C(CCCCCCCCCCCCCCCCCC)CCC(O)=O is 4-oxo-docosanoic acid. It is also related to or classified as very long-chain fatty acid  .
The molecule S(OC=1C=C(CC(=O)C(O)=O)C=CC1O)(O)(=O)=O S(OC=1C=C(CC(=O)C(O)=O)C=CC1O)(O)(=O)=O is 3-[4-hydroxy-3-(sulfooxy)phenyl]-2-oxopropanoic acid. Its functional parent is pyruvic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .
The molecule C1=CC(=CC=C1CC(=O)N)OCC(CN)O is a member of the class of ethanolamines that is 2-aminoethanol substituted by a [4-(2-amino-2-oxoethyl)phenoxy]methyl group at position 1. It is a metabolite of the drug atenolol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is an aromatic ether, a member of ethanolamines, a propanolamine, a monocarboxylic acid amide and a primary amino compound.
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O is kaempferol 3-O-beta-D-glucopyranosyl-7-O-beta-L-rhamnopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C is 1-(2,5-difluorophenyl)-3-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=O)NCCCC[NH2+]CCC[NH3+] CC(=O)NCCCC[NH2+]CCC[NH3+] is the dication of N(8)-acetylspermidine. It has the role of human metabolite . It is a conjugate acid of N(8)-acetylspermidine . It is also related to or classified as ammonium ion derivative .
The molecule CCC1=CN=C(S1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C#CC(C)C)CO CCC1=CN=C(S1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C#CC(C)C)CO is (2R,3R,4R)-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule O1C(OC2=C(C(=O)CCC3=CC=CC=C3)C=CC(OC)=C2)C(O)C(O)C(O)C1C(O)=O O1C(OC2=C(C(=O)CCC3=CC=CC=C3)C=CC(OC)=C2)C(O)C(O)C(O)C1C(O)=O is 3,4,5-trihydroxy-6-[5-methoxy-2-(3-phenylpropanoyl)phenoxy]oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[NH+](C)C)O)(C)O)C)C)O)C is an erythromycin cation resulting from the protonation of the tertiary amino group of erythromycin D; the major species at pH 7.3. It is a conjugate acid of an erythromycin D.
The molecule C1(C)C(O)C(C(C(O1)OC2=CC=C(C3=CC(C4=C(C=C(OC5C(C(C(C(CO)O5)O)O)O)C=C4O3)O)=O)C=C2)O)O C1(C)C(O)C(C(C(O1)OC2=CC=C(C3=CC(C4=C(C=C(OC5C(C(C(C(CO)O5)O)O)O)C=C4O3)O)=O)C=C2)O)O is 4-[7-(hexopyranosyloxy)-5-hydroxy-4-oxo-4H-1-benzopyran-2-yl]phenyl 6-deoxyhexopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule N[C@@H](CCC(O)NC(N)=N)C(O)=O N[C@@H](CCC(O)NC(N)=N)C(O)=O is A hydroxy-L-arginine that is L-arginine substituted by a hydroxy group at position 5.  It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy-L-arginine , non-proteinogenic L-alpha-amino acid .
The molecule [H]C(=O)CS([O-])(=O)=O [H]C(=O)CS([O-])(=O)=O is an organosulfonate oxoanion that is the conjugate base of sulfoacetaldehyde; major species at pH 7.3. It is also related to or classified as alkanesulfonate oxoanion  .
The molecule CC\C=C\C=C\C=C\C=C\CCCCCCCC([O-])=O CC\C=C\C=C\C=C\C=C\CCCCCCCC([O-])=O is A straight-chain, unsaturated fatty acid anion that is the conjugate base of trans-parinaric acid, arising from deprotonation of the carboxylic acid group. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as straight-chain fatty acid anion , polyunsaturated fatty acid anion .
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is an organophosphate oxoanion that is the dianion of alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.