anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(C)[C@@H](C(=O)O)O is the S-enantiomer of 2-hydroxy-3-methylbutyric acid. It is used as a chiral building block for peptide synthesis. It has a role as a chiral reagent and a human metabolite. It is a conjugate acid of a (S)-2-hydroxy-3-methylbutyrate. It is an enantiomer of a (R)-2-hydroxy-3-methylbutyric acid.
The molecule C(CC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)O)O)CCO is a DiHETE that is 5-HETE carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a dihydroxyicosatetraenoic acid and an omega-hydroxy fatty acid. It derives from a 5-HETE. It is a conjugate acid of a 5,20-DiHETE(1-).
The molecule C\C=C\C1OC(\C=C\C)C2=CC(O)C(=O)OC12 C\C=C\C1OC(\C=C\C)C2=CC(O)C(=O)OC12 is A delta-lactone that is 3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-one substituted by a hydroxy group at position 3 and propenyl groups at positions 5 and 7. Isolated from the fermantation broth of Myceliophthora lutea TF-0409, it exhibits broad spectrum activity against cultured tumor cell lines, including adriamycin-resistant HL-60 cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as delta-lactone  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as organic heterobicyclic compound .
The molecule [H][C@@]12C=C(O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@@]3(C)CC(=O)[C@@]21C [H][C@@]12C=C(O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@@]3(C)CC(=O)[C@@]21C is A 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1 and 5; a hydroxy function at C-25 is acetylated.  It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as 23,24-dihydrocucurbitacin .
The molecule CCN\\1C2=CC=CC=C2S/C1=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4S3)CC is a cationic C3-cyanine dye with 3-ethylbenzothiazol-2-yl groups at both ends. It has a role as a fluorochrome and an anthelminthic drug. It is a member of benzothiazoles and a benzothiazolium ion.
The molecule C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O)[C@H](O)[C@]1(C)O C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O)[C@H](O)[C@]1(C)O is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of antineoplastic agent . It has the role of Chaetomium metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .
The molecule CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(O)O)C is an aldehyde hydrate resulting from the addition of water to the aldehyde group of abietal. It derives from a hydride of an abieta-7,13-diene.
The molecule CCC(=O)C(C)C(=O)O is a 3-oxo monocarboxylic acid that is valeric acid substituted by a methyl group at position 2 and a keto group at position 3. It has a role as a human metabolite. It derives from a valeric acid.
The molecule CC(O)CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC1CC(=O)OC[C@H]2O[C@@H](OC(CCCCCCCCCCCCCC(CCCCCC(C)O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(=O)OC[C@H]3O[C@@H](O1)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O CC(O)CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC1CC(=O)OC[C@H]2O[C@@H](OC(CCCCCCCCCCCCCC(CCCCCC(C)O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(=O)OC[C@H]3O[C@@H](O1)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is A carbohydrate-containing antibiotic isolated from the fermentation broth of Streptomyces microflavus strain No. 2445 and exhibits antiviral activity against herpes simplex virus type 1 (HSV-1), varicella-zoster virus (VZV), influenza A virus and human immunodeficiency virus type 1 (HIV-1). It has the role of metabolite . It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It has the role of anti-HIV-1 agent . It has the role of anti-HSV-1 agent .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as macrodiolide , carbohydrate-containing antibiotic , fatty acid derivative .
The molecule C[Se+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C[Se+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 is an organic cation that is the zwitterionic tautomer of L-adenosylselenomethionine arising from shift of the proton from the carboxy group to the amino group; major species at pH 7.3. It is also related to or classified as organic cation .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O is an inositol phosphophytoceramide(1-) having a hexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/26:0).
The molecule C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of antineoplastic agent . It has the role of Chaetomium metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .
The molecule C1=CC=C2C(=C1)NC(=S)S2 is 1,3-Benzothiazole substituted at the 2-position with a sulfanyl group. It has a role as a carcinogenic agent and a metabolite. It is a member of benzothiazoles and an aryl thiol.
The molecule COC(=O)[C@]12Oc3cc(CO)cc(O)c3C(=O)C1=CC=C[C@H]2O COC(=O)[C@]12Oc3cc(CO)cc(O)c3C(=O)C1=CC=C[C@H]2O is A member of the class xanthones which consists of a dihydroxanthone skeleton substituted by hydroxy groups at positions 4 and 8, a hydroxymethyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of Penicillium metabolite .  It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as benzyl alcohols , xanthones .
The molecule C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)(O)O.O=[Mo+2]=O is an Mo-molybdopterin cofactor in which the coordinated molybdenum species is MoO2. It is a conjugate acid of a MoO2-molybdopterin cofactor(2-).
The molecule [H][C@@]12C[C@H](CC[C@@]1(C)CCC=C2C)C(C)=C [H][C@@]12C[C@H](CC[C@@]1(C)CCC=C2C)C(C)=C is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2S,4aR,8aR)-configuration. It is also related to or classified as octahydronaphthalenes , selinene .
The molecule C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)\C=C\C(=O)[C@H](O)\C(C)=C\1 C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)\C=C\C(=O)[C@H](O)\C(C)=C\1 is A natural product found in Chaetomium globosum and Chaetomium subaffine. It has the role of antineoplastic agent . It has the role of Chaetomium metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(CCC(O)(C)C)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC=C(O)C=C4)CO O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(CCC(O)(C)C)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC=C(O)C=C4)CO is Amurensin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2OC(C)=O COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2OC(C)=O is A member of the class xanthones which consists of a dihydroxanthone skeleton substituted by a acetyloxy group at position 4, a hydroxy group at position 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of Penicillium metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as acetate ester  .  It is also related to or classified as diester  . It is also related to or classified as xanthones .
The molecule CCC(=C1C(=O)CC(CC1=O)C(=O)[O-])[O-].[Ca+2] is a calcium salt containing equal numbers of prohexadione(2-) and Ca(2+) ions. A plant growth regulator, it is used as an anti-lodging agent in small-grain cereals. It has a role as a plant growth regulator, an agrochemical and a gibberellin biosynthesis inhibitor. It contains a prohexadione(2-).
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC is a 1,2-diacyl-sn-glycerol where arachidonoyl and oleoyl form the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a 1-arachidonoyl-2-oleoylglycerol. It is an enantiomer of a 2-oleoyl-3-arachidonoyl-sn-glycerol.
The molecule C[n+]1c2ccccc2nc2c(cccc12)C([O-])=O C[n+]1c2ccccc2nc2c(cccc12)C([O-])=O is an iminium betaine consisting of phenazine carrying carboxylate- and methyl substituents at positions 1 and 5 respectively.  It is also related to or classified as phenazine  . It is also related to or classified as iminium betaine .
The molecule C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)[C@@H]3[C@@H](CC2=O)C(=O)C(O)=C3C)[C@@H]2O[C@]12C C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)[C@@H]3[C@@H](CC2=O)C(=O)C(O)=C3C)[C@@H]2O[C@]12C is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of Chaetomium metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .
The molecule [H][C@]1(CC(=O)c2c(O)cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O1)c1c(O)cccc1O [H][C@]1(CC(=O)c2c(O)cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O1)c1c(O)cccc1O is A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 2' and 6' and a lavandulyl group at position 8. Isolated from Sophora exigua and Artemisia indica, it exhibits antimalarial activity. It has the role of metabolite . It has the role of antimalarial . Its functional parent is (2S)-flavanone . It is also related to or classified as tetrahydroxyflavanone .
The molecule [C@H]([C@@H](C(=O)N)O)(C(=O)O)N is a non-proteinogenic L-alpha-amino acid that is the (3S)-hydroxy-derivative of L-asparagine. It is a L-asparagine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a (3S)-3-hydroxy-L-asparagine zwitterion.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)CO)O)O is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-galactosamine residues linked sequentially (1->4) and (1->3). It has a role as an epitope. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino trisaccharide.
The molecule C[n+]1c2ccccc2nc2c(O)cccc12 C[n+]1c2ccccc2nc2c(O)cccc12 is an organic cation resulting from the protonation of pyocyanin. It is a conjugate acid of pyocyanine . It is also related to or classified as organic cation , phenazines .
The molecule [H][C@]12C[C@@H](O)C(CO)=CC(=O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21 [H][C@]12C[C@@H](O)C(CO)=CC(=O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21 is cyathin A3. It has the role of nerve growth factor stimulator . It is also related to or classified as tricyclic diterpenoid .
The molecule C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)[C@@H](O)CCC2=O)[C@@H]2O[C@]12C C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)[C@@H](O)CCC2=O)[C@@H]2O[C@]12C is A cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has the role of antineoplastic agent . It has the role of Chaetomium metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as epoxide  . It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .
The molecule C[C@](O)(CO)[C@@H](O)COC(=O)\C=C\c1ccc(OC[C@@](C)(O)[C@H](O)CO)c(O)c1 C[C@](O)(CO)[C@@H](O)COC(=O)\C=C\c1ccc(OC[C@@](C)(O)[C@H](O)CO)c(O)c1 is A cinnamate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with 2-methylbutane-1,2,3-triol and in which the hydroxy group at position 4 is replaced by a 2,3,4-trihydroxy-2-methylbutyl]oxy group. Isolated from the whole plants of Evolvulus alsinoides, it exhibits characteristics of an Ayurvedic crude drug. It has the role of drug . It has the role of metabolite . Its functional parent is trans-caffeic acid . It is also related to or classified as polyol , cinnamate ester .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)O is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as octadecanoyl (stearoyl); major species at pH 7.3. It is a conjugate base of a 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
The molecule C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)C)=O C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)C)=O is A member of the class of pyranopyrroles with formula C18H23NO4, originally isolated from Aspergillus niger. It has the role of marine metabolite . It has the role of Aspergillus metabolite .  It is also related to or classified as enol  . It is also related to or classified as pyranopyrrole , cyclic ketone , gamma-lactam .
The molecule CC(N1C[C@](C[C@@]1([H])C(=O)O)([H])O)=O CC(N1C[C@](C[C@@]1([H])C(=O)O)([H])O)=O is oxaceprol. It has the role of anti-inflammatory drug . It is also related to or classified as organic molecular entity .
The molecule CC(C)CN(C[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3 CC(C)CN(C[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3 is N-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCC(C)OC(=O)COC1=C2C(=C(C=C1)Cl)C=CC=N2 is a member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a 2-[(heptan-2-yl)oxy]-2-oxoethoxy group at position 8. It is an aromatic ether, an organochlorine compound, a member of quinolines and a carboxylic ester.
The molecule O[C@H]([C@H](CCC(O)=O)C(O)=O)C(O)=O O[C@H]([C@H](CCC(O)=O)C(O)=O)C(O)=O is (-)-homoisocitric acid. It is a conjugate acid of (-)-homoisocitrate(3-) . It is also related to or classified as homoisocitric acid  .
The molecule C(CC(=O)N)[C@@H](C(=O)[O-])N is an optically active form of glutaminate having L-configuration. It is a glutaminate and a L-alpha-amino acid anion. It is a conjugate base of a L-glutamine. It is an enantiomer of a D-glutaminate.
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[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=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10S)-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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)O)O [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC([H])=O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3NC([H])=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)NC([H])=O)C)O)O is an amino tetrasaccharide consisting of an alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2). It is also related to or classified as amino tetrasaccharide .
The molecule COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O is a methyl ester, an indole alkaloid, an alkaloid ester and a beta-D-glucoside. It is a conjugate acid of a 3alpha(S)-strictosidinium(1+).
The molecule CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42 is a benzodiazepine that is 5H-dibenzo[b,e][1,4]diazepine substituted by a chloro group at position 8 and a 4-methylpiperazin-1-yl group at position 11. It is a second generation antipsychotic used in the treatment of psychiatric disorders like schizophrenia. It has a role as a serotonergic antagonist, a dopaminergic antagonist, an adrenergic antagonist, a histamine antagonist, a muscarinic antagonist, a second generation antipsychotic, a GABA antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a xenobiotic and an environmental contaminant. It is a benzodiazepine, a N-methylpiperazine, a N-arylpiperazine and an organochlorine compound.
The molecule O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)C(O)=CC(O)=C2OC O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)C(O)=CC(O)=C2OC is Hibiscetin 3,8,4'-trimethyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C/C=C\\1/C[C@@]2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)COC(=O)C is a pyrrolizine alkaloid that is erucifoline in which the primary hydroxy hydrogen has been replaced by an acetyl group. It has a role as a Jacobaea metabolite. It is an epoxide, a macrocyclic lactone, an olefinic compound, an organic heteropentacyclic compound, a pyrrolizine alkaloid, a tertiary amino compound and an acetate ester. It derives from an erucifoline.
The molecule O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)=C(O)C(O)=C(OC)C2OC O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)=C(O)C(O)=C(OC)C2OC is 5,6,3',4'-Tetrahydroxy-3,7,8-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O is 4-[[[(3R,9R,10R)-16-(dimethylamino)-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-9-yl]methyl-methylamino]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCC(=O)OC([C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)C)OC(=O)C)O)C(C(CC)C(C)C)OC(=O)CCC is a steroid sulfate which is 16-hydroxystigmastane-2,3-diyl disulfonic acid that is substituted by a acetyloxy group at position 15 and by butanoyloxy groups at positions 22 and 23. It has a role as a HIV-1 reverse transcriptase inhibitor and a metabolite. It is a steroid sulfate, a 16beta-hydroxy steroid, an acetate ester and a butyrate ester. It is a conjugate acid of a clathsterol(2-). It derives from a hydride of a stigmastane.
The molecule O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)C(O)=CC(OC)=C2O O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)C(O)=CC(OC)=C2O is Hibiscetin 3,7,4'-trimethyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O)OP(=O)([O-])[O-] is the dianion obtained by removal of two protons from the phosphate group of D-glycero-D-manno-heptose 7-phosphate. It is an organophosphate oxoanion and an aldoheptose phosphate. It is a conjugate base of a D-glycero-D-manno-heptose 7-phosphate.
The molecule [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C([O-])=O [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C([O-])=O is the steroid acid anion formed by proton loss from the carboxy group of 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid; major micro-species at pH 7.3. It is also related to or classified as steroid acid anion .
The molecule C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 is A member of the class of cardenolides that is 5beta-card-20(22)-enolide which is substituted by hydroxy groups at the 3beta, 11alpha, and 14beta positions. It has the role of plant metabolite .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 11alpha-hydroxy steroid , 14beta-hydroxy steroid , cardenolides .
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)CO)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)CO)[H])[H])C)[H])C is A cholestanoid that is cholestanol which is substituted by a hydroxy group at position 26 and has R-configuration at position 25. Its functional parent is (5alpha)-cholestan-3beta-ol . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 26-hydroxy steroid , cholestanoid .
The molecule C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H](N[C@H]3C#N)CO C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H](N[C@H]3C#N)CO is (2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .
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)/C=C/CCCCCCCCC(=O)O)O is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of trans-2-dodecenedioic acid. It derives from a traumatic acid. It is a conjugate acid of a trans-2-dodecenedioyl-CoA(5-).
The molecule OC(CN1N=CN=C1S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1 OC(CN1N=CN=C1S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1 is 4-({6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-1H-1,2,4-triazol-1-yl)propyl]pyridin-3-yl}oxy)benzonitrile. It is also related to or classified as nitrile  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as thiol  .   It is also related to or classified as difluorobenzene  . It is also related to or classified as pyridines , aromatic ether , triazoles .
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC is 1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=O)NCCC[C@@H](C(=O)O)N is an N(5)-acyl-L-ornithine in which the the acyl group is specified as acetyl. It is a N(5)-acyl-L-ornithine, an acetyl-L-ornithine and a N(5)-acetylornithine.