mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCC[C@@H](C)[C@H](OC(=O)\C=C\c1ccccc1)[C@H](C)[C@H](O)C\C=C\C=C/C(N)=O</smiles> is A cinnamate ester obtained by the formal condensation of the carboxy group of trans-cinnamic acid with the 9-hydroxy group of 7,9-dihydroxy-8,10-dimethyltrideca-2,4-dienamide (the 4R,5S,6R,7R,9E,11Z stereoisomer). It is obtained from the fermentation broth of Bacillus sp.YL-03709B and exhibits antifungal activity. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antifungal agent. It is also related to or classified as primary carboxamide . It is also related to or classified as secondary alcohol .  It is also related to or classified as enamide . It is also related to or classified as cinnamate ester.
The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactopentaose in which the linkages between the five D-galactosyl residues are beta(1->6). It is also related to or classified as galactopentaose.
The molecule <smiles>CO/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=CN=NS4)C(=O)[O-]</smiles> is the monocarboxylic acid anion formed by deprotonating cefuzonam at the carboxyl oxygen. It is a conjugate base of a cefuzonam.
The molecule <smiles>CC1=CC(N(C2=CC3=C(C=C12)/C(=C/C=C/C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C(C)(C)C)CCCS(=O)(=O)[O-])(C)C.[Na+].[Na+]</smiles> is an organic disodium salt having 2-{3-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-652(2-).
The molecule <smiles>CCC(O)C([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 2-hydroxybutyric acid, obtained by deprotonation of the carboxy group. It has the role of human metabolite. Its functional parent is butyrate. It is also related to or classified as 2-hydroxybutyrates.
The molecule <smiles>Oc1ccc(cc1)\C=C\C(=O)c1ccc(O)cc1O</smiles> is A member of the class of chalcones that is trans-chalcone hydroxylated at C-2', -4 and -4'. It has the role of geroprotector. It has the role of metabolite. It has the role of biological pigment. It has the role of antineoplastic agent. It has the role of GABA modulator. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It has the role of NMDA receptor antagonist. Its functional parent is trans-chalcone. It is a conjugate acid of isoliquiritigenin(1-). It is also related to or classified as (E)-2'-hydroxy-chalcones . It is also related to or classified as chalcones .
The molecule <smiles>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)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4S,7R,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CC(C)C)[C@@H](C)O)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)C(=O)C(=O)[C@H](CC(C)C)NC1=O</smiles> is A 18-membered cyclodepsipeptide isolated from the culture broth of Flexibacter. It exhibits potent inhibitory activity against human leukocyte elastase (EC 6.5.1.1.). It has the role of metabolite. It has the role of antimicrobial agent. It has the role of EC 3.4.21.37 (leukocyte elastase) inhibitor. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as macrocycle .
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactopentaose in which the linkages between the five D-galactosyl residues are beta(1->4). It is also related to or classified as galactopentaose.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O</smiles> is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at the 3-, 5- and 7-positions and a 3,4,5-trihydroxyphenyl group at the 2-position. It is a plant pigment responsible for the colours of the plants of the genera Viola and Delphinium. It has a role as an antineoplastic agent, a biological pigment and a plant metabolite. It is a conjugate acid of a delphinidin(1-).
The molecule <smiles>CSCCS(O)(=O)=O</smiles> is methyl-CoM. It is a conjugate acid of methyl-CoM(1-). It is also related to or classified as S-substituted coenzyme M.
The molecule <smiles>C(CO)C(CCO)O</smiles> is a triol that is pentane with the three hydroxy groups located at positions 1,3 and 5. It derives from a hydride of a pentane.
The molecule <smiles>[H][C@]1(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)Cc2ccccc2)[C@@H](C)O)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)C(=O)C(=O)[C@H](CC(C)C)NC1=O</smiles> is A 18-membered cyclodepsipeptide isolated from the culture broth of Flexibacter. It exhibits potent inhibitory activity against human leukocyte elastase (EC 6.5.1.1.). It has the role of metabolite. It has the role of antimicrobial agent. It has the role of EC 3.4.21.37 (leukocyte elastase) inhibitor. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as macrocycle .
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactopentaose in which the linkages between the five D-galactosyl residues are beta(1->3). It is also related to or classified as galactopentaose.
The molecule <smiles>CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C</smiles> is a member of the class of phytosterols that is coprostanol carrying an additional ethyl substituent at position 24. It has a role as a plant metabolite. It is a 3-hydroxy steroid and a member of phytosterols. It derives from a coprostanol.
The molecule <smiles>CCC(=O)CC</smiles> is a pentanone that is pentane carrying an oxo group at position 3. It has been isolated from Triatoma brasiliensis and Triatoma infestans. It has a role as an animal metabolite.
The molecule <smiles>OC[C@H]1OC=C[C@@H](O)[C@H]1O</smiles> is A glycal derived from D-galactopyranose. It is also related to or classified as anhydrohexose . It is also related to or classified as glycal.
The molecule <smiles>O[C@@H]([C@H](O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)[C@H](O)C(O)=O</smiles> is 2-O-caffeoylglucaric acid. Its functional parent is glucaric acid. It is a conjugate acid of 2-O-caffeoylglucarate(2-). It is also related to or classified as glucaric acid derivative.
The molecule <smiles>[Fe+3].S1C(=N[C@](C1)(C(=O)[O-])C)C([C@@H]([O-])[C@H]2N([C@@H]([C@@H]3N=C(C4=C([O-])C=CC=C4CCCCC)SC3)SC2)C)(C)C</smiles> is Micacocidin C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC1=CC(/C=C/C(=O)OC2C(C(C(C(C(=O)O)O2)O)O)O)=CC(=C1O)O</smiles> is 6-{[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. Its functional parent is hydroxycinnamic acid. It is also related to or classified as glycoside .
The molecule <smiles>CC(C)=CCc1cc(cc(CC(O)C(C)=C)c1O)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a 2-hydroxy-3-methylbut-3-en-1-yl group at position 3' and a prenyl group at position 5'. Isolated from Epimedium sagittatum, it exhibits inhibitory activity against platelet aggregation. It has the role of metabolite. It has the role of platelet aggregation inhibitor.  It is also related to or classified as secondary alcohol . It is also related to or classified as trihydroxyflavone.
The molecule <smiles>C=1C=C(C=CC1/C=C/C(C2=C(C=C(C=C2O)O)O)=O)OS(O)(=O)=O</smiles> is {4-[3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid. It is also related to or classified as chalcones . It is also related to or classified as sulfuric acid derivative.
The molecule <smiles>C([C@@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O</smiles> is the L-stereoisomer of sorbose 1-phosphate. It has a role as an algal metabolite. It derives from a L-sorbose. It is a conjugate acid of a L-sorbose 1-phosphate(2-). It is an enantiomer of a D-sorbose 1-phosphate.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)NC(=O)C)CO)O)O)O)O)O</smiles> is a linear amino tetrasaccharide consisting of alpha-fucosyl, beta-galactosyl, beta-glucosaminyl, beta-galactosyl and glucose units connected via sequential (1->2)-, (1->3)-, (1->4)- and (1->4)-linkages. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>OCC1OC(O)C(F)C(O)C1O</smiles> is the pyranose form of a 2-deoxy-2-fluorohexose. It is also related to or classified as 2-deoxy-2-fluorohexose.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O</smiles> is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-alpha-D-manno-octulosonic acid. It is a conjugate base of a CMP-3-deoxy-alpha-D-manno-octulosonic acid.
The molecule <smiles>CC(=C)C(O)Cc1cc(cc2C=CC(C)(C)Oc12)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is an extended flavonoid that is 2',2'-dimethyl-2'H,4H-2,6'-bichromen-4-one substituted by hydroxy groups at positions 5 and 7 and a 2-hydroxy-3-methylbut-3-en-1-yl group at position 8'. Isolated from Epimedium sagittatum, it exhibits inhibitory activity against platelet aggregation. It has the role of metabolite. It has the role of platelet aggregation inhibitor. It is also related to or classified as secondary alcohol . It is also related to or classified as dihydroxyflavone, extended flavonoid.
The molecule <smiles>C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC(=O)[C@@H](O)CCO</smiles> is an amino tetrasaccharide that consists of 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-Me-alpha-D-Man residue at the non-reducing end coupled to three 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-Me-alpha-D-Man in a linear sequence, connected by (11->2)-linkages. Its functional parent is alpha-D-mannose. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4R,7S,8S)-5-acetyl-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-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C=C[C@H]([C@H]2C1=NC3=CC=CC=C3N2)C(=O)O</smiles> is a member of the class of phenazines that is 1,4,10,10a-tetrahydrophenazine substituted at position 1 by a carboxy group (the 1R,10aS-diastereomer). It has a role as a bacterial metabolite. It is a member of phenazines and an aromatic amino acid. It is a conjugate acid of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylate.
The molecule <smiles>CC(=O)CSCCS(O)(=O)=O</smiles> is the S-(2-oxopropyl) derivative of coenzyme M. It is a conjugate acid of 2-oxopropyl-CoM(1-). It is also related to or classified as S-substituted coenzyme M.
The molecule <smiles>C1[C@@H]([C@H]2[C@@H](C3=NC4=C(N3[C@@H]1O2)N=C(NC4=O)N)O)O</smiles> is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of 2'-deoxyguanosine. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aromatic amine, a bridged compound, a diol and an organic heterotetracyclic compound. It derives from a 2'-deoxyguanosine.
The molecule <smiles>CC(O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C</smiles> is (6S)-vomifoliol. It has the role of metabolite. It is also related to or classified as vomifoliol .
The molecule <smiles>COc1cc(OC)c2c(oc3c4C=CC(C)(C)Oc4c(OC)c(O)c3c2=O)c1OC</smiles> is A member of the class of pyranoxanthones that is 3H,7H-pyrano[2,3-c]xanthen-7-one substituted by a hydroxy group at position 6, methoxy groups at positions 5, 8, 10 and 11 and geminal methyl groups at position 3. Isolated from Garcinia rigida, it exhibits cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, pyranoxanthones.
The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CN)C(O)=O</smiles> is A pentapeptide that consists of one glycyl, two L-alanyl and two D-alanyl residues coupled in sequence. It is also related to or classified as pentapeptide.
The molecule <smiles>C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3CC=C5[C@@H]4[C@@H](OC5)OC)C)O)C)(C)C</smiles> is a scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group while the hydroxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a scalarane sesterterpenoid and an organic heteropentacyclic compound. It derives from a 12-epi-scalarin.
The molecule <smiles>OC(=O)CC1OC(=O)C=C1</smiles> is A 5-oxo-2-furylacetic acid having the C=C double bond at the 3,4-position. It is a conjugate acid of 5-oxo-2,5-dihydro-2-furylacetate. It is also related to or classified as 5-oxo-2-furylacetic acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O[C@@]9(C[C@H]([C@H]([C@H](O9)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A where the free primary hydroxy group of lipid A has a branched octasaccharide attached. It is a member of lipid As and a dodecanoate ester. It is a conjugate acid of a galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-).
The molecule <smiles>CC(C)(\C=C\C=1C=C2C=CC(=O)OC2=CC1OC3C(C(C(C(C(=O)O)O3)O)O)O)O</smiles> is 3,4,5-trihydroxy-6-{[6-(3-hydroxy-3-methylbut-1-en-1-yl)-2-oxo-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCC</smiles> is a phosphatidylcholine O-30:2 in which the alkyl and acyl group specified at positions 1 and 2 are (9Z)-hexadecenyl and (9Z)-tetradecenoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-30:2. It derives from a myristoleic acid.
The molecule <smiles>[H][C@@]1(CC2=C(O1)C(=O)OC2)[C@]1(C)[C@@]2([H])CCC=C(C)[C@]2(C)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@]1(C)O</smiles> is 7-O-Nicotinoyl scutebarbatine H, (rel). It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)NCCC[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi(CH2CH2)Phe tetrapeptoid unit attached to the amino terminus. It is also related to or classified as glycopeptide .
The molecule <smiles>CN(CC(=O)O)C(=N)N</smiles> is a glycine derivative having methyl and amidino groups attached to the nitrogen. It has a role as a neuroprotective agent, a nutraceutical, a human metabolite and a mouse metabolite. It is a member of guanidines and a glycine derivative. It is a conjugate acid of a creatinate. It is a tautomer of a creatine zwitterion.
The molecule <smiles>CC(=C)[C@H]1CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2CC[C@H]4[C@]3([C@H](C[C@@H]5[C@@]4(CCCC5(C)C)C)O)C)C)O)C</smiles> is a hopanoid that is hop-22(29)-ene substituted by hydroxy groups at positions 7 and 15 respectively. It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a diol.
The molecule <smiles>ClC1OC1(Cl)Cl</smiles> is trichloroepoxyethane. It has the role of mouse metabolite. It is also related to or classified as epoxide .
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)S(=O)(=O)C4=CC(=CC=C4)Cl</smiles> is N-[(5S,6R,9R)-8-(3-chlorophenyl)sulfonyl-5-methoxy-3,6,9-trimethyl-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>[H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@]21C</smiles> is 6-O-Nicotinoyl-7-O-acetylscutebarbatine G, (rel). It has the role of metabolite. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)NC\C=C\[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi[(E)-CH=CH]Phe tetrapeptoid unit attached to the amino terminus. It is also related to or classified as glycopeptide .
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C[N+](=C4N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)[O-])[O-])O)O)OP(=O)([O-])[O-])O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of 2'-phospho-cyclic ADP-ribose. It derives from a cyclic ADP-ribose(2-). It is a conjugate base of a 2'-phospho-cyclic ADP-ribose.
The molecule <smiles>CC(C)(C1=CC=CC=C1)OO</smiles> is a peroxol that is cumene in which the alpha-hydrogen is replaced by a hydroperoxy group. It has a role as an oxidising agent, an environmental contaminant and a Mycoplasma genitalium metabolite. It derives from a hydride of a cumene.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCOCC4</smiles> is 3-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-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>[H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@]21C</smiles> is 6,7-Di-O-nicotinoylscutebarbatine G, (rel). It has the role of metabolite. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi(CH2CH2)Gly tripeptoid unit attached to the amino terminus. It is also related to or classified as glycopeptide .
The molecule <smiles>C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)([O-])[O-])[NH+]=C(N)N)O)[NH+]=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)[NH2+]C)(C=O)O</smiles> is conjugate acid of streptomycin 6-phosphate arising from deprotonation of the phosphate OH groups and protonation of the secondary amino and both guanidino groups; major species at pH 7.3. It is a conjugate acid of a streptomycin 6-phosphate.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)OCC(=O)NC2=CC(=C(C=C2)C(=O)O)O</smiles> is an amidobenzoic acid obtained by formal condensation of the carboxy group of [(4-methylbenzene-1-sulfonyl)oxy]acetic acid with the amino group of 4-amino-2-hydroxybenzoic acid. It has a role as a STAT3 inhibitor. It is a monohydroxybenzoic acid, a tosylate ester and an amidobenzoic acid.
The molecule <smiles>COc1cccc2C(=O)c3c(ccc4cc(CO)cc(O)c34)C(=O)c12</smiles> is 19-hydroxy-8-O-methyltetrangulol. Its functional parent is tetrangulol. It is also related to or classified as tetraphenes.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1O)O[C@H]1CC[C@@]2(C)C(C1)=C[C@H](O)[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])C[C@H](O)[C@]2([H])[C@H](C)CCC(=C)C(C)C</smiles> is A steroid saponin that is 3,7,16-trihydroxyergosta-5,24(28)-diene substituted by a 4-O-acetyl-6-deoxy-alpha-L-galactopyranosyl residue at position 3 via a glycosidic linkage (the 3beta,7beta,16beta stereoisomer). Isolated from Sinularia crispa, it exhibits spermatostatic activity. It has the role of metabolite. It is also related to or classified as 16beta-hydroxy steroid . It is also related to or classified as 7beta-hydroxy steroid . It is also related to or classified as secondary alcohol . It is also related to or classified as acetate ester . It is also related to or classified as ergostanoid, steroid saponin, monosaccharide derivative.
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)\C=C\CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi[(E)-CH=CH]Gly tripeptoid unit attached to the amino terminus. It is also related to or classified as glycopeptide .
The molecule <smiles>C[C@@H]([C@@H](C1=CC(=C(C=C1)O)O)O)N</smiles> is a catecholamine in which the 2-aminoethyl group is substituted with a hydroxy group at C-1 and a methyl group at C-2, with configurations 1R,2S. A metabolite of alpha-methyl-L-dopa, it is an alpha2-adrenergic agonist and acts as a topical nasal decongestant and vasoconstrictor, most often used in dentistry. It has a role as an alpha-adrenergic agonist, a vasoconstrictor agent and a nasal decongestant.