anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)[O-])O)O)O)O is a nucleotide-sugar oxoanion that is a trianion of dTDP-D-galacturonic acid arising from deprotonation of carboxy and diphosphate OH groups; major species at pH 7.3. It is a nucleotide-sugar oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a dTDP-D-galacturonic acid.
The molecule O1C(CC(C2=C1C(C(C)(C)C=C)=C3OC(=O)C(=CC3=C2O)C(C)(C)C=C)C=4C=5NC6=C(C(=O)C5C(O)=CC4OC)C=CC(OC)=C6OC)(C)C O1C(CC(C2=C1C(C(C)(C)C=C)=C3OC(=O)C(=CC3=C2O)C(C)(C)C=C)C=4C=5NC6=C(C(=O)C5C(O)=CC4OC)C=CC(OC)=C6OC)(C)C is Neoacrimarine A. Its functional parent is acridone . It is also related to or classified as acridines .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)CO)CO)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O is a highly branched amino oligosaccharide consisting of a D-GlcNAc residue at the reducing end with a alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc undecasaccharide moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](N)[C@@H](C)O [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](N)[C@@H](C)O is A ketoaldonic acid derivative that is beta-neuraminic acid in which the hydroxy groups at positions 7 and 9 are substituted by an amino group and hydrogen respectively. Its functional parent is beta-neuraminic acid . It is also related to or classified as amino sugar , ketoaldonic acid derivative .
The molecule C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CCOCC4)O C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CCOCC4)O is (2R)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule O=c1ccc2ccccc2[nH]1 O=c1ccc2ccccc2[nH]1 is A quinolone that is 1,2-dihydroquinoline substituted by an oxo group at position 2. It is also related to or classified as quinolone .
The molecule CC1(C=C(C2=CC\\3=C(C=C2N1CCCS(=O)(=O)[O-])OC(=C/C3=C\\C=C\\C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])C6=CC=CC=C6)CS(=O)(=O)[O-])C.[Na+].[Na+].[Na+] is an organic trisodium salt having 3-(3-carboxypropyl)-2-{3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-678(3-).
The molecule [H][C@@]12O[C@@](OC)(\C=C(C)\C[C@H](OC(=O)C(C)=C)[C@@]3([H])C(=C)C(=O)O[C@]13[H])C=C2C [H][C@@]12O[C@@](OC)(\C=C(C)\C[C@H](OC(=O)C(C)=C)[C@@]3([H])C(=C)C(=O)O[C@]13[H])C=C2C is A  germacranolide that is the 2beta-methoxy-2-deethoxy derivative of phantomolin. Isolated from Elephantopus mollis, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as gamma-lactone  . It is also related to or classified as enoate ester  . It is also related to or classified as cyclic ether , germacranolide .
The molecule CCCCCCCCCC/C=C\\CC(=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 monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of cis-tetradec-3-enoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a cis-3-enoyl-CoA(4-). It is a conjugate base of a cis-tetradec-3-enoyl-CoA.
The molecule C[C@@H](CO)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 an acyl-CoA(-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyisobutyryl-CoA; principal microspecies at pH 7.3. It is a conjugate base of a (S)-3-hydroxyisobutyryl-CoA.
The molecule CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O is A prostaglandin carboxylic acid anion that is the conjugate base of 11-epi-prostaglandin F2alpha, obtained by deprotonation of the carboxy group;  major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as prostaglandin carboxylic acid anion .
The molecule [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1[NH3+])C([O-])=O)[C@H]([NH3+])[C@@H](C)O [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1[NH3+])C([O-])=O)[C@H]([NH3+])[C@@H](C)O is an organic cation that is the conjugate acid of legionaminic acid obtained by protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of legionaminic acid . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule [H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](CC(=C)C[C@]1(O)C[C@@](C)(OC)[C@@H]2O1)OC(=O)C(\C)=C\C [H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](CC(=C)C[C@]1(O)C[C@@](C)(OC)[C@@H]2O1)OC(=O)C(\C)=C\C is A guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is tiglic acid . It is also related to or classified as tertiary alcohol  .   It is also related to or classified as gamma-lactone  . It is also related to or classified as enoate ester  . It is also related to or classified as organic heterotricyclic compound , guaiane sesquiterpenoid .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O is a steroid glucosiduronic acid that is 16alpha-hydroxyestrone in which the hydroxy hydrogen at position 16 has been replaced by a beta-D-glucuronyl residue. It is a steroid glucosiduronic acid, a 17-oxo steroid, a 3-hydroxy steroid, a member of phenols and a beta-D-glucosiduronic acid. It derives from a 16alpha-hydroxyestrone. It is a conjugate acid of a 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide)(1-).
The molecule CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N is a dipeptide formed from L-histidine and L-leucine residues. It has a role as a metabolite. It is a tautomer of a His-Leu zwitterion.
The molecule CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@H](C)CC)C2=CO1)C)Cl is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbutanoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and an organochlorine compound.
The molecule C[C@@H]1CC[C@@]2(C)C(C)=C[C@]3(C)CCC[C@]123 C[C@@H]1CC[C@@]2(C)C(C)=C[C@]3(C)CCC[C@]123 is A tricyclic sesquiterpene that is 1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene bearing four methyl substituents at positions 1, 3a, 4 and 5a. 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 carbotricyclic compound .
The molecule COC1=CC(=CC(=C1O)OC)C(=O)OC2=CC(=CC(=C2CC(=O)OC)O)O is a benzoate ester that is methyl (2,4-dihydroxyphenyl)acetate attached to a (4-hydroxy-3,5-dimethoxybenzoyl)oxy group. Isolated from Vaccinium ashei, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a benzoate ester, a member of resorcinols, a dimethoxybenzene and a methyl ester.
The molecule [H][C@@]12[C@H](CC(=C)C3=C([C@H](C)CC3=O)[C@H]1OC(=O)C2=C)OC(=O)C(\C)=C\C [H][C@@]12[C@H](CC(=C)C3=C([C@H](C)CC3=O)[C@H]1OC(=O)C2=C)OC(=O)C(\C)=C\C is A guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is tiglic acid .   It is also related to or classified as gamma-lactone  . It is also related to or classified as enone  . It is also related to or classified as enoate ester  . It is also related to or classified as organic heterotricyclic compound , guaiane sesquiterpenoid .
The molecule C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)CC[C@@H](C(=O)/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
The molecule CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4)O is an acyl-CoA(4-) that is the tetraanion of benzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a benzoyl-CoA.
The molecule CN(C[C@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)C(=O)C4=CC=CC=N4 CN(C[C@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)C(=O)C4=CC=CC=N4 is N-[[(2R,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3 C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3 is N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]12[C@H](CC(C)=C3C(=O)C[C@@H](C)[C@]3(O)[C@H]1OC(=O)C2=C)OC(=O)C(\C)=C\C [H][C@@]12[C@H](CC(C)=C3C(=O)C[C@@H](C)[C@]3(O)[C@H]1OC(=O)C2=C)OC(=O)C(\C)=C\C is A guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is tiglic acid . It is also related to or classified as tertiary alcohol  .   It is also related to or classified as gamma-lactone  . It is also related to or classified as enoate ester  . It is also related to or classified as organic heterotricyclic compound , guaiane sesquiterpenoid .
The molecule C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O is a triterpenoid saponin that is hederagenin attached to an alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a triterpenoid saponin, a monosaccharide derivative, a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and an alpha-L-arabinopyranoside. It derives from a hederagenin. It derives from a hydride of an oleanane.
The molecule CC(=O)C1=C2C(=CC(=N1)C(=O)N)C3=C(N2)C(=CC=C3)O is a beta-carboline alkaloid that is 9H-beta-carboline substituted by acetyl group at position 1, a hydroxy group at position 8 and an aminocarbonyl at position 3. It has been isolated from Stellaria dichotoma var. lanceolata. It has a role as a plant metabolite. It is a beta-carboline alkaloid, an aromatic ketone, a monocarboxylic acid amide and a member of phenols.
The molecule CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1 CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1 is A 40-membered macrocyclic cyclodepsipeptide that consists of a 3-hydroxypalmitoyl moiety linked to a peptide sequence of 12 amino acids and cyclised head-to-tail. It is isolated from an unidentified Fungus and exhibits antifungal activity. It has the role of antifungal agent . Its functional parent is 3-hydroxypalmitic acid . It is also related to or classified as phenols  . It is also related to or classified as cyclodepsipeptide  .  It is also related to or classified as macrocycle  . It is also related to or classified as pyrrolidines .
The molecule C[C@@H]1C(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C C[C@@H]1C(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C is LSM-38620. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by capric (decanoic) acid. It is a triglyceride and a decanoate ester.
The molecule [H][C@@]1(O[C@H]2CC[C@]3(C=O)[C@@]4([H])[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@]4([H])CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O [H][C@@]1(O[C@H]2CC[C@]3(C=O)[C@@]4([H])[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@]4([H])CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O is A cardenolide glycoside that is 3,5,11,14-tetrahydroxy-19-oxocard-20(22)-enolide glycosylated at position 3 by a beta-allosyl-(1->4)-beta-6-deoxyallosyl group. Isolated from Elaeodendron alluaudianum, it exhibits antiproliferative activity against human ovarian cancer and human histiocytic lymphoma cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as steroid aldehyde , hydroxy steroid , cardenolide glycoside , steroid lactone .
The molecule C1=CC(OC1=O)(CC(=O)O)S(=O)(=O)O is an organosulfonic acid that consists of 5-oxo-2-furylacetic acid bearing a sulfo group at position 2. It has a role as a mouse metabolite. It is an organosulfonic acid and a 5-oxo-2-furylacetic acid.
The molecule CC/C=C\\C[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])OO2)OO is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin G3.
The molecule [H][C@]1(CCC(C)=CC1)[C@@](C)(O)CCC=C(C)C [H][C@]1(CCC(C)=CC1)[C@@](C)(O)CCC=C(C)C is A sesquiterpenoid that is bisabolane having double bonds at positions 2 and 9 as well as a hydroxy substituent at position 7. It is also related to or classified as sesquiterpenoid .
The molecule CC1=C(C=CC(=C1O)O)[N+](=O)[O-] is a nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 5 and 6. It is a member of catechols and a nitrotoluene.
The molecule [H][C@@]1(O[C@H]2CC[C@]3(CO)[C@@]4([H])[C@H](O)C[C@]5(C)[C@]([H])(CC[C@]5(O)[C@]4([H])CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O [H][C@@]1(O[C@H]2CC[C@]3(CO)[C@@]4([H])[C@H](O)C[C@]5(C)[C@]([H])(CC[C@]5(O)[C@]4([H])CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O is A cardenolide glycoside that is sarmentologenin glycosylated at position 3 by a beta-allosyl-(1->4)-beta-6-deoxyallosyl moiety. Isolated from Elaeodendron alluaudianum, it exhibits antiproliferative activity against human ovarian cancer and human histiocytic lymphoma cell lines. It has the role of metabolite . Its functional parent is sarmentologenin . It is also related to or classified as hydroxy steroid , cardenolide glycoside , steroid lactone .
The molecule C[C@@H]1CC[C@@H]2[C@@]([C@]1(CCC(=C)C=C)O)(CCCC2(C)C)C is a labdane diterpenoid resulting from the formal dehydration of the allylic hydroxy group of peregrinol. It is a labdane diterpenoid, a tertiary alcohol, an olefinic compound and a carbobicyclic compound.
The molecule CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])NC(=O)CCCCC)O is a ceramide 1-phosphate(2-) in which the ceramide N-acyl group is specified as hexanoyl; major species at pH 7.3. It is a conjugate base of a N-hexanoylsphingosine 1-phosphate.
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3 is N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. 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]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@](CC[C@@]5([C@@]4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)/C=C(\\C)/C(C)C)C)OC)O is a steroid glycoside that is 3,8,12,14,17-pentahydroxypregn-5-en-20-one esterified at position 12 by (2E)-3,4-dimethylpent-2-enoic acid and glycosylated at the 3beta-hydroxy group by beta-cymaropyranose (the 3beta,12beta,14beta,17alpha stereoisomer). It is isolated from the roots of Cynanchum auriculatum and displays antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a methyl ketone, a deoxy hexoside, a tertiary alcohol, an enoate ester, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
The molecule COc1cc(CCC(C)=O)ccc1O COc1cc(CCC(C)=O)ccc1O is A methyl ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at positions 3 and 4 by methoxy and hydroxy groups respectively. The major pungent component in ginger. It has the role of antioxidant . It has the role of flavouring agent . It has the role of fragrance . It has the role of antiemetic . It has the role of radiation protective agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , methyl ketone .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C is 1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]1(OCC[C@H](OC)[C@@H]1O)O[C@@H]1C=C2CC[C@]3([H])[C@]([H])(CC(=O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]2(C)C[C@H]1O [H][C@]1(OCC[C@H](OC)[C@@H]1O)O[C@@H]1C=C2CC[C@]3([H])[C@]([H])(CC(=O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]2(C)C[C@H]1O is A cardenolide glycoside that is carda-4,20(22)-dienolide substituted by hydroxy groups at positions 2 and 14, an oxo group at position 12 and a (4-deoxy-3-O-methyl-alpha-L-erythro-pentopyranosyl)oxy moiety at position 3 (the 2alpha,3beta stereoisomer). Isolated from from wood of Elaeodendron tangenala, it exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as cardenolide glycoside , monosaccharide derivative .
The molecule CC/C=C\\C[C@H]([C@H](C=CC=CC=CC/C=C\\C/C=C\\CCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)N)O is a docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 16S via a sulfide linkage. An intermediate of specialized proresolving mediators It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a docosanoid, an organic sulfide, a secondary alcohol, a dipeptide and a dicarboxylic acid. It is a conjugate acid of a 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(1-).
The molecule C([C@H](C(=O)[O-])N)[S-] is the D-enantiomer of cysteinate(2-). It has a role as a fundamental metabolite. It is a conjugate base of a D-cysteinate(1-). It is an enantiomer of a L-cysteinate(2-).
The molecule CCN1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br CCN1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br is (6R,7R,8S)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
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)C4CCCCC4 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)C4CCCCC4 is N-[(3S,9S,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-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 CC(=O)CCc1ccc(O)cc1 CC(=O)CCc1ccc(O)cc1 is A ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at position 4 by a hydroxy group. It is found in a variety of fruits including raspberries, blackberries and cranberries, and is used in perfumery and cosmetics. It has the role of metabolite . It has the role of androgen antagonist . It has the role of flavouring agent . It has the role of fragrance . It has the role of hepatoprotective agent . It has the role of cosmetic . It is also related to or classified as phenols  . It is also related to or classified as methyl ketone .
The molecule CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)C is an organic thiophosphate, a sulfoxide and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an avicide and a nematicide. It derives from a 4-(methylsulfinyl)phenol.
The molecule [H][C@@]12C[C@@]3(C)C(CC[C@]4([H])[C@]3([H])CC[C@]3(C)[C@H]([C@H](C[C@]43O)OC(C)=O)C3=CC(=O)OC3)=C[C@@]1([H])O[C@]1([H])O[C@H](C)C[C@@H](OC)[C@]1(O)O2 [H][C@@]12C[C@@]3(C)C(CC[C@]4([H])[C@]3([H])CC[C@]3(C)[C@H]([C@H](C[C@]43O)OC(C)=O)C3=CC(=O)OC3)=C[C@@]1([H])O[C@]1([H])O[C@H](C)C[C@@H](OC)[C@]1(O)O2 is A steroid lactone isolated from Elaeodendron tangenala and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has the role of metabolite . It has the role of antineoplastic agent .   It is also related to or classified as acetate ester  . It is also related to or classified as butenolide  . It is also related to or classified as steroid lactone , cyclic ether , organic heterohexacyclic compound .
The molecule CC1=CC(=C(C(=C1)C)C(=O)O)C is a trimethylbenzoic acid in which the three methyl substituents are located at positions 2, 4 and 6. It derives from a benzoic acid. It is a conjugate acid of a 2,4,6-trimethylbenzoate.
The molecule C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O is an oxonium betaine obtained by deprotonation of the 5 position of delfinidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a delphinidin 3-O-beta-D-glucoside.