mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=C2C(=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O)O</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-3,9-dihydroxypterocarpan in which the hydrogen at position 8 has been replaced by a methoxy group. It is a member of pterocarpans, an organic heterotetracyclic compound and an aromatic ether. It derives from a (6aR,11aR)-3,9-dihydroxypterocarpan.
The molecule <smiles>OP(O)(=O)OC(=C)C([O-])=O</smiles> is A monocarboxylic acid anion resuting from selective deprotonation of the carboxy group of phosphoenolpyruvic acid. It has the role of human metabolite. It has the role of fundamental metabolite. Its functional parent is acrylate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC(C)C(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21</smiles> is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of valine. It has a role as a plant metabolite. It is an indoleacetic acid amide conjugate and a valine derivative. It derives from an indole-3-acetic acid.
The molecule <smiles>COc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O</smiles> is A member of the class of 4'-methoxyisoflavones that is formononetin with a hydroxy group at the 2'position. It has the role of anti-inflammatory agent. Its functional parent is formononetin. It is a conjugate acid of 2'-hydroxyformononetin(1-). It is also related to or classified as 4'-methoxyisoflavones . It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>CC(C)CCON=O</smiles> is a nitrite ester having isopentyl as the alkyl group. It has a role as a vasodilator agent and an antihypertensive agent. It derives from an isoamylol.
The molecule <smiles>O[C@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is 1D-myo-inositol 1,2,3,4,5-pentakisphosphate. Its functional parent is myo-inositol. It is a conjugate acid of 1D-myo-inositol 1,2,3,4,5-pentakisphosphate(10-). It is also related to or classified as myo-inositol pentakisphosphate.
The molecule <smiles>C[C@H]1CC=C[C@@]23[C@@]1([C@H]([C@@H]([C@@H](O2)OC)C)C(=O)CC3)C</smiles> is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava. It has a role as a coral metabolite. It is a cyclic ether, a cyclic ketone, an organic heterotricyclic compound and a sesquiterpenoid.
The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C[C@]4([C@]3(O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@H]7O[C@@H]([C@H](O[C@H]8O[C@H]([C@H](O)[C@H](C8)O[C@H]9O[C@@H]([C@H](O)CC9)C)C)CC7)C)C)CC5)C)C(=O)C[C@@](O)(C)C4)O</smiles> is Langkocycline A3.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylglucose formed by an alpha-(1->6)-linkage between D-galactose and D-glucose. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of elastin-laminin receptor agonist. It is also related to or classified as glycosylglucose.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4R,7S,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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCN)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a tetrasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 a beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl linear trisaccharide unit. It contains a beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp-yl group.
The molecule <smiles>[13CH2]([13C@H]([13C@H]([13C@@H]([13C@H]([13CH]=O)O)O)O)O)O</smiles> is a D-glucose in which the six carbon atoms have been replaced by the (13)C isotope. It has a role as a bacterial metabolite and a fungal metabolite. It is a D-glucose and a (13)C-modified compound.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC2=CC=CC=C2)C</smiles> is Cyclo(L-Phe-L-Ala). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C(C1C)(C)C(O)=O</smiles> is 2,3-dimethyloxirane-2-carboxylic acid. It is also related to or classified as epoxide . It is also related to or classified as carboxylic acid .
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O</smiles> is a disaccharide formed between beta-D-galactose and D-gluconic acid. It has a role as an antioxidant. It derives from a lactose. It is a conjugate acid of a lactobionate.
The molecule <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N4CC(C4)F)CO</smiles> is A 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-fluoroazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has the role of antiviral agent. Its functional parent is abacavir. It is also related to or classified as 2,6-diaminopurines.
The molecule <smiles>C/C=C/C(=O)/C/1=C/C(=C\\2/C=CCCN2)/SC[C@@H](C(=O)O1)NC(=O)C</smiles> is an organosulfur heterocyclic compound that is 1,5-oxathiocane which has been substituted at the 2-pro-R, 3, 6, and 8 positions by oxo, acetamido, 5,6-dihydropyridin-2(1H)-ylidene, and (2E)-but-2-enoyl groups, respectively, and which has been dehydrogenated to introduce a double bond at the 7-8 position. It was isolated from Streptomyces coelicolor M145 after genetically engineered increase of the metabolic flux and is the product of a polyketide biosynthetic gene cluster. It has a role as a bacterial metabolite. It is a lactone, an enone, a member of acetamides, a dihydropyridine, an organosulfur heterocyclic compound and an enamine. It derives from a hydride of a 1,5-oxathiocane.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]</smiles> is an oxazoline derivative having an oxo group at the 2-position and an N-{[(5-nitro-2-furyl)methylene]amino} substituent. It has a role as an epitope. It is a member of furans, a C-nitro compound and an oxazoline.
The molecule <smiles>P(=O)([O-])([O-])[O-].[Mg+2].[NH4+].O.O.O.O.O.O</smiles> is A hydrate that is the hexahydrate form of ammonium magnesium phosphate. It is a constituent of urinary calculi. It has the role of fertilizer. It is also related to or classified as hydrate, phosphate mineral.
The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC=C4C=C3</smiles> is an ortho-fused polycyclic arene resulting from the symmetrical fusion of the C1-C2 bonds of two naphthalene units. It is a benzenoid aromatic compound and an ortho-fused polycyclic arene.
The molecule <smiles>CCCCCCCCCCCCCCCC1OC(C(O1)C)C</smiles> is a dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 4 and 5 and a pentadecyl group at position 2 respectively. It has a role as a metabolite.
The molecule <smiles>C12=NC(=O)NC1(C(=O)NC(=O)N2)O</smiles> is an oxopurine that is 5,7-dihydro-1H-purine-2,6,8(9H)-trione in which the hydrogen at position 5 is substituted by a hydroxy group. It has a role as a human metabolite and a mouse metabolite. It derives from a 5,7-dihydro-1H-purine-2,6,8(9H)-trione. It is a conjugate acid of a 5-hydroxyisouric acid anion.
The molecule <smiles>COC(=O)c1c(OC)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C</smiles> is tetracenomycin A2. It is also related to or classified as methyl ester . It is also related to or classified as tetracenomycin, tetracenequinones.
The molecule <smiles>C1CC(=O)N(C1=O)OC(=O)C2=CC3=C(C=C2)C(=O)OC34C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O</smiles> is an N-hydroxysuccinimide ester derived from 6-carboxyfluorescein. A fluorescent cell staining dye, it is cell permeable and covalently couples, via its succinimidyl group, to intracellular molecules, notably to intracellular lysine residues. It has a role as a fluorochrome. It derives from a fluorescein.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3-methoxyphenyl)-3-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-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 <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as icosanoyl. It has a role as an animal metabolite. It is a sphingomyelin 38:1 and a sphingomyelin d18:1. It derives from an icosanoic acid.
The molecule <smiles>CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F</smiles> is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which the stereocentres beta- and delta- to the carboxy group have R and S configuration, respectively. The drug fluvastatin is an equimolar mixture of this compound and its enantiomer. It is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid and a statin (synthetic). It is a conjugate acid of a (3R,5S)-fluvastatin(1-). It is an enantiomer of a (3S,5R)-fluvastatin.
The molecule <smiles>CC1=C(SC=N1)/C=C\\C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C</smiles> is the pivaloyloxymethyl ester prodrug of cefditoren. It has a role as a prodrug and an antibacterial drug. It is a pivaloyloxymethyl ester, a member of 1,3-thiazoles, an oxime O-ether and a member of cephams. It derives from a cefditoren.
The molecule <smiles>O=C1C(OC)=C(OC2=C1C(OC)=CC(=C2OC)OC)C3=C(O)C=CC=C3</smiles> is Aspergivone B. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>N[C@@H](C(O)CC(O)=O)C(O)=O</smiles> is an amino dicarboxylic acid that is L-glutamic acid substituted by a hydroxy group at position 3. It is a conjugate acid of 3-hydroxy-L-glutamate(1-).  It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxy-L-glutamic acid, amino dicarboxylic acid, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3I</smiles> is an N-sulfonyldiazepane resullting from the formal condensation of 5-iodo-1-naphthylsulfonic acid with one of the nitrogens of 1,4-diazepane. It is a selective inhibitor of myosin light chain kinase (EC 2.7.11.18). It has a role as an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is an organoiodine compound and a N-sulfonyldiazepane.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are both (9Z)-hexadecenoyl (palmitoleoyl). It derives from a palmitoleic acid. It is a conjugate acid of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate(2-).
The molecule <smiles>COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C</smiles> is rabeprazole. It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. It has the role of anti-ulcer drug. It is a conjugate acid of rabeprazole(1-). It is also related to or classified as sulfoxide . It is also related to or classified as benzimidazoles, pyridines.
The molecule <smiles>CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)NC(=O)CCl)OC)C</smiles> is a carbamate ester that is fumagillol in which the hydroxy group has been converted to the corresponding N-(chloroacetyl)carbamate derivative. It has a role as a methionine aminopeptidase 2 inhibitor, a retinoic acid receptor alpha antagonist, an angiogenesis inhibitor, an antineoplastic agent and an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It is a carbamate ester, a sesquiterpenoid, an organochlorine compound, a semisynthetic derivative and a spiro-epoxide. It derives from a fumagillol.
The molecule <smiles>P(=O)([O-])([O-])[O-].[Mg+2].[NH4+].O</smiles> is A hydrate that is the monohydrate of ammonium magnesium phosphate. A constituent of urinary calculi. It has the role of fertilizer. It is also related to or classified as hydrate.
The molecule <smiles>CCC#CC(C)(C)CN(C)C</smiles> is an acetylenic compound that is 2,2-tetramethyl-3-hexyn-1-amine in which both amino hydrogens have been replaced by methyl groups. It is a tertiary amine and an acetylenic compound.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester obtained by the formal condensation of cholesterol with behenic acid. It has a role as a mouse metabolite. It derives from a docosanoic acid.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(O)=O</smiles> is the all-trans-isomer of undecaprenyl phosphate. It is a conjugate acid of undecaprenyl phosphate(2-). It is also related to or classified as undecaprenyl phosphate.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@H](CO)C(=O)O)O)O)O)O)O)O)O</smiles> is a glycoside consisting of D-glyceric acid having an alpha-D-glucosyl-(1->6)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. It is a 3-hydroxy carboxylic acid, a disaccharide derivative and a glycoside. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glycerate.
The molecule <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N4CC(C4)OC(C)C)CO</smiles> is A 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-isopropoxyazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has the role of antiviral agent. Its functional parent is abacavir. It is also related to or classified as 2,6-diaminopurines.
The molecule <smiles>CCCCCC(=O)OCCC</smiles> is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with propan-1-ol. It has a role as a metabolite. It derives from a propan-1-ol.
The molecule <smiles>[NH3+][C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O</smiles> is conjugate base of 2-amino-2-deoxyisochorismic acid. It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>COc1cc(C=CCO)cc(O)c1O</smiles> is A phenylpropanoid that is cinnamyl alcohol in which the hydrogens at positions 3 and 4 on the benzene ring are replaced by hydroxy groups while that at position 5 is replaced by a methoxy group. It has the role of plant metabolite. Its functional parent is cinnamyl alcohol. It is also related to or classified as guaiacols .  It is also related to or classified as catechols . It is also related to or classified as phenylpropanoid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3</smiles> is 1-[(4S,7R,8S)-5-(cyclopropylmethyl)-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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]C(=O)c1cccc(n1)C([O-])=O</smiles> is A  pyridinedicarboxylate that is the conjugate base of dipicolinate(1-). It is also related to or classified as pyridinedicarboxylate.
The molecule <smiles>CCN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl</smiles> is a member of the class of phenylureas that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-dichloro-3,5-dimethoxyphenyl group, while the hydrogens attached to the other nitrogen are replaced by a methyl group and a 6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl group. It is a potent and selective fibroblast growth factor receptor inhibitor. It has a role as a fibroblast growth factor receptor antagonist and an antineoplastic agent. It is an aminopyrimidine, a N-arylpiperazine, a N-alkylpiperazine, a dichlorobenzene and a member of phenylureas.
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O</smiles> is A tetra-acylated lipid A produced by E. coli as an intermediate in the lipid A biosynthetic pathway. It is a conjugate acid of lipid IVA(4-). It is also related to or classified as lipid As.
The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is a heparin tetradecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin tetradecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(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]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C(=O)O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having methylmalonyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine. It is a conjugate acid of an O-methylmalonylcarnitine(1-).
The molecule <smiles>Oc1cccc(c1)C(=O)c1c(O)cc(O)cc1O</smiles> is 2,3',4,6-tetrahydroxybenzophenone. It is a conjugate acid of 2,3',4,6-tetrahydroxybenzophenone(1-). It is also related to or classified as hydroxybenzophenone.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N</smiles> is a kanamycin that is kanamycin C in which the 3''-amino group has been replaced by a hydroxy group. It derives from a kanamycin C. It is a conjugate acid of a 3''-deamino-3''-hydroxykanamycin C(3+).
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C2C=CN=CC2=C(C3=C1NC4=C3C=C(C=C4)O)C</smiles> is a organic heterotetracyclic compound that is ellipticine in which the hydrogen at position 9 has been replaced by a hydroxy group. It has a role as an antineoplastic agent. It is an organonitrogen heterocyclic compound and an organic heterotetracyclic compound.
The molecule <smiles>C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1[C@H](CC3=O)O)C)C(=C)C(=O)O2</smiles> is a pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group a position 7, an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, a plant metabolite and an anti-inflammatory agent. It is a pseudoguaianolide, a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound and a secondary alcohol.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])[O-]</smiles> is a 2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphate(2-) and an oleoyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 2-oleoyl-sn-glycero-3-phosphate.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> is 1-[(4R,7R,8R)-5-(cyclopropylmethyl)-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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H](CO)C(=O)O</smiles> is an N-acetyl-L-amino acid in which the amino acid specified is L-serine. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is an acetyl-L-serine and a N-acetyl-L-amino acid.
The molecule <smiles>CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5CCO[C@H]5O4</smiles> is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.