The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCC(=O)O</smiles> is an O-acylcarnitine in which the acyl group specified is pimelyl. It has a role as a metabolite. It derives from a pimelic acid.


The molecule <smiles>C=1(C2=C(C=C(C1)OC)C=C3C(=C2O)C(C4(C(C3)(CC(=C(C4=O)C(C)=O)[O-])O)O)=O)O</smiles> <smiles>C=1(C2=C(C=C(C1)OC)C=C3C(=C2O)C(C4(C(C3)(CC(=C(C4=O)C(C)=O)[O-])O)O)=O)O</smiles> is an enolate resulting from the deprotonation of the hydroxy group of the enol moiety of TAN-1612. It is also related to or classified as enolate  .


The molecule <smiles>[NH3+]CCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O</smiles> <smiles>[NH3+]CCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of L-serine phosphoethanolamine having anionic phosphate and carboxy groups and both amino groups protonated; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>ONC(=O)COP(O)(O)=O</smiles> <smiles>ONC(=O)COP(O)(O)=O</smiles> is the hydroxamate of phosphoglycolic acid. It has the role of EC 5.3.1.1 (triose-phosphate isomerase) inhibitor . Its functional parent is glycolic acid . It is also related to or classified as hydroxamic acid , amidoalkyl phosphate .


The molecule <smiles>C=1(/C=C/2\NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])/C=C/3\N=C(/C=C/4\NC(C(=C4C)CC)=O)C(=C3CCC(=O)[O-])C</smiles> <smiles>C=1(/C=C/2\NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])/C=C/3\N=C(/C=C/4\NC(C(=C4C)CC)=O)C(=C3CCC(=O)[O-])C</smiles> is dicarboxylate anion of mesobiliverdin; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as linear tetrapyrrole anion .


The molecule <smiles>[C@H]12N3C=4N=C(NC(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])O)=O)N</smiles> <smiles>[C@H]12N3C=4N=C(NC(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])O)=O)N</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 the role of Mycoplasma genitalium metabolite . Its functional parent is 2'-deoxyguanosine . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as diol  . It is also related to or classified as aromatic amine , bridged compound , organic heterotetracyclic compound .


The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC=5[C@H](N4C2=O)[C@@H](O)C=CC5)[C@@H]6[C@H]([C@H]1CC(=O)[C@@H]6C3)O</smiles> <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC=5[C@H](N4C2=O)[C@@H](O)C=CC5)[C@@H]6[C@H]([C@H]1CC(=O)[C@@H]6C3)O</smiles> is Eutypellazine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O</smiles> <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O</smiles> is the conjugate base of 3alpha-hydroxyglycyrrhetinic acid; major species at pH 7.3. It is also related to or classified as 6-oxo monocarboxylic acid anion .


The molecule <smiles>C=1(C2=C(C=C(C1)OC)C=C3C(=C2O)C(C4(C(C3)(CC(=C(C4=O)C(C)=O)O)O)O)=O)O</smiles> <smiles>C=1(C2=C(C=C(C1)OC)C=C3C(=C2O)C(C4(C(C3)(CC(=C(C4=O)C(C)=O)O)O)O)=O)O</smiles> is A member of the class of tetracyclines with formula C21H18O9, originally isolated from Penicillium claviforme. It has the role of neuropeptide Y receptor antagonist . It has the role of neurokinin-1 receptor antagonist . It has the role of Penicillium metabolite . It is a conjugate acid of TAN-1612(1-) . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as enol  . It is also related to or classified as phenols  .   It is also related to or classified as enone  . It is also related to or classified as tetracyclines , aromatic ether , cyclic ketone , methyl ketone .


The molecule <smiles>C/C=C\\CCCCCCCCCCCCC(=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</smiles> is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14Z)-hexadecenoic acid. It is a conjugate acid of a (14Z)-hexadecenoyl-CoA(4-).


The molecule <smiles>C[C@@H](C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@H]2[C@@H]1O2)C(=O)[O-])[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of bacilysin; major species at pH 7.3. It is a tautomer of a bacilysin.


The molecule <smiles>C(=C\SC)(\C1=C(OCCCCC)C=CC=C1)/N2C=CN=C2.Cl</smiles> <smiles>C(=C\SC)(\C1=C(OCCCCC)C=CC=C1)/N2C=CN=C2.Cl</smiles> is A hydrochloride resulting from the formal reaction of equimolar amounts of neticonazole and hydrogen chloride. An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan as an antifungal drug for the treatment of superficial skin infections. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor . It has the role of antifungal drug . It is also related to or classified as hydrochloride , imidazole antifungal drug , conazole antifungal drug .


The molecule <smiles>C(=C/CCCCCCCCC)\CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO</smiles> <smiles>C(=C/CCCCCCCCC)\CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO</smiles> is (4E,8E)-N-tetracosanoylsphinga-4,8-dienine. It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base  . It is also related to or classified as N-acyl-sphinga-4,8-dienine  .


The molecule <smiles>OC(C/C=C\CCCCC)\C=C/C=C\C/C=C\CCCC(O)=O</smiles> <smiles>OC(C/C=C\CCCCC)\C=C/C=C\C/C=C\CCCC(O)=O</smiles> is 12-hydroxy-5z,8z,10z,14z-eicosatetraenoic acid. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


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](O2)O[C@H]3[C@@H]([C@H](O[C@@H]3OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H](C(O5)O)O)O)O)O[C@@H]6[C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@H]([C@@H]([C@H](O7)CO)O)O)CO)O)O)O)O)O)O)O</smiles> is a branched heptasaccharide derivative comprising one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.


The molecule <smiles>C1[C@@H]([C@H]([C@H]([C@@H]1O)C/C=C\CCCCC)/C=C/[C@@H](CCCC([O-])=O)O[C@@H]2O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]2O)O)O)O</smiles> <smiles>C1[C@@H]([C@H]([C@H]([C@@H]1O)C/C=C\CCCCC)/C=C/[C@@H](CCCC([O-])=O)O[C@@H]2O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]2O)O)O)O</smiles> is major microspecies at pH 7.3. Its functional parent is 5-epi-5-F2t-IsoP(1-) . It is also related to or classified as F2-isoprostane , glucosiduronic acid , prostaglandin carboxylic acid anion .


The molecule <smiles>CC(C(=O)c1ccc(cc1)N(C)C)\C=C(C)\C=C\C(O)=O</smiles> <smiles>CC(C(=O)c1ccc(cc1)N(C)C)\C=C(C)\C=C\C(O)=O</smiles> is trichostatic acid. It is also related to or classified as 7-oxo monocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>OC(CCN1CCCCC1)(C1CC2CC1C=C2)c1ccccc1</smiles> <smiles>OC(CCN1CCCCC1)(C1CC2CC1C=C2)c1ccccc1</smiles> is A member of the class of piperidines that is N-propylpiperidine in which the methyl hydrogens have been replaced by hydroxy, phenyl, and 5-norbornen-2-yl groups. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease. It has the role of antidote to sarin poisoning . It has the role of antiparkinson drug . It has the role of muscarinic antagonist . It has the role of parasympatholytic . It has the role of antidyskinesia agent .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as piperidines , tertiary amino compound .


The molecule <smiles>O(C(=O)CC(CC=O)/C(=C/C)/C=O)CCC1=CC(O)=C(O)C=C1</smiles> <smiles>O(C(=O)CC(CC=O)/C(=C/C)/C=O)CCC1=CC(O)=C(O)C=C1</smiles> is Oleacein. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>C=1C2=C(C=CC=C2)C([C@H](NC(C=3C(=CC=C(C3)CN)C)=O)C)=CC1</smiles> <smiles>C=1C2=C(C=CC=C2)C([C@H](NC(C=3C(=CC=C(C3)CN)C)=O)C)=CC1</smiles> is 5-(Aminomethyl)-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide. It has the role of anticoronaviral agent . It is also related to or classified as naphthalenes .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC([O-])=O)C(=O)C1=CC=CC=C1</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC([O-])=O)C(=O)C1=CC=CC=C1</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate, diphosphate and carboxy groups of (S)-2-benzoylsuccinyl-CoA. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O)O)CO)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a withanolide saponin that consists of 22,26-epoxyergosta-5,24-dien-28-ol substituted by additional hydroxy groups at positions 1, 3 and 19, an oxo group at position 26 and a beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a plant metabolite. It is a delta-lactone, a 1-hydroxy steroid, a 19-hydroxy steroid, a beta-D-glucoside, an ergostanoid, a monosaccharide derivative, a withanolide saponin and a 3beta-hydroxy-Delta(5)-steroid.


The molecule <smiles>[H][C@@]12CC[C@@]3(C)OO[C@]11[C@]([H])(OC(O)[C@H](C)[C@]1([H])CC[C@H]2C)O3</smiles> <smiles>[H][C@@]12CC[C@@]3(C)OO[C@]11[C@]([H])(OC(O)[C@H](C)[C@]1([H])CC[C@H]2C)O3</smiles> is A sesquiterpenoid compound which is used as a drug for treatment of malaria. It has the role of antimalarial . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group is specified as octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.


The molecule <smiles>COC(=O)C1=C(C=CS1)NC(=O)CC2=CC=CS2</smiles> is a carboxamide resulting from the formal condensation of the carboxy group of 2-thienylacetic acid with the amino group of methyl 3-aminothiophene-2-carboxylate. It is a selective inhibitor of c-Jun N-terminal kinases (JNKs). It has a role as a c-Jun N-terminal kinase inhibitor. It is a methyl ester, a member of thiophenes and a secondary carboxamide. It derives from a 2-thienylacetic acid.


The molecule <smiles>NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (S)-NADHX; major species at pH 7.3. Its functional parent is NADH(2-) . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C</smiles> <smiles>Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C</smiles> is bexarotene. It has the role of antineoplastic agent .   It is also related to or classified as retinoid  . It is also related to or classified as benzoic acids , naphthalenes .


The molecule <smiles>O=C1OC(=CC=2C1=C(OC(=O)C)C=3O[C@@]4(OC5=C(OC(=O)C)C6=C(OC(=O)C)C(OC)=CC(=C6C(=C5C4=O)OC(=O)C)OC(=O)C)CCC3C2)C</smiles> <smiles>O=C1OC(=CC=2C1=C(OC(=O)C)C=3O[C@@]4(OC5=C(OC(=O)C)C6=C(OC(=O)C)C(OC)=CC(=C6C(=C5C4=O)OC(=O)C)OC(=O)C)CCC3C2)C</smiles> is 7,8-dideoxy-6-oxo-griseorhodin C pentaacetate. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[NH3+][C@@H]1CCCCNC1=O</smiles> <smiles>[NH3+][C@@H]1CCCCNC1=O</smiles> is conjugate acid of D-2-aminohexano-6-lactam. It is a conjugate acid of D-2-aminohexano-6-lactam . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> is Kaempferol 3-neohesperidoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a trisaccharide that is lactose in which the hydroxy group at position 3 of the glucosyl moiety has undergone formal condensation with the anomeric hydroxy group of fucose (6-deoxy-L-galactose) to give the corresponding glycoside. Found in human milk. It has a role as a human metabolite. It derives from a lactose.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(C4=CC(OC)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C(OC)=C4)=CC(=O)C3=C(O)C2)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(C4=CC(OC)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C(OC)=C4)=CC(=O)C3=C(O)C2)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> is Tricin 7-rutinoside-4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)N[C@@H](CCC=O)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](CCC=O)C([O-])=O</smiles> is 2-acetamido-5-oxopentanoate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>O=C1OC(=CC(=C1)O)[C@H]2C3=C(C(O)=CC=C3)C(=O)C[C@]2(O)C4=CC=CC=C4</smiles> <smiles>O=C1OC(=CC(=C1)O)[C@H]2C3=C(C(O)=CC=C3)C(=O)C[C@]2(O)C4=CC=CC=C4</smiles> is Wailupemycin D. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>C=1(C2=C(C=C(C1)OC)C=C3C(C2=O)=C(C4(C(C3)(CC(=C(C4=O)C(C)=O)O)O)O)O)O</smiles> <smiles>C=1(C2=C(C=C(C1)OC)C=C3C(C2=O)=C(C4(C(C3)(CC(=C(C4=O)C(C)=O)O)O)O)O)O</smiles> is A member of the class of tetracyclines with formula C21H18O9, originally isolated from Aspergillus niger. It has the role of neuropeptide Y receptor antagonist . It has the role of Aspergillus metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as enol  . It is also related to or classified as phenols  .   It is also related to or classified as enone  . It is also related to or classified as tetracyclines , aromatic ether , cyclic ketone , methyl ketone .


The molecule <smiles>CCCCC/C=C/C=C/C=O</smiles> is a polyunsaturated fatty aldehyde that is decanal which has undergone formal dehydrogenation to introduce trans- double bonds at the 2-3 and 4-5 positions. A product of lipid peroxidation in cell membranes and a component of cooking oil fumes. It has a role as a nematicide and an apoptosis inducer.


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid anion that is the conjugate base of murideoxycholic acid. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a murideoxycholic acid.


The molecule <smiles>[C@H]12N3C=4N=C(NC(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])OP(O)(O)=O)=O)N</smiles> <smiles>[C@H]12N3C=4N=C(NC(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])OP(O)(O)=O)=O)N</smiles> is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of dGMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is 2'-deoxyguanosine 5'-monophosphate . It is also related to or classified as N-glycosyl compound  .  It is also related to or classified as secondary alcohol  .   It is also related to or classified as phosphate monoester  . It is also related to or classified as aromatic amine , bridged compound , organic heterotetracyclic compound .


The molecule <smiles>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)CCC(F)(F)F</smiles> <smiles>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)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3S,9R,10R)-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-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1</smiles> <smiles>OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1</smiles> is A dihydroxyanthraquinone that is  chrysazin carrying a hydroxymethyl group at position 3. It has been isolated from plant species of the genus Aloe. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is chrysazin . It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as dihydroxyanthraquinone  .


The molecule <smiles>CC(C)(C)[C@]1(CCN2C[C@@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@H]2C1)O</smiles> is an organic heteropentacyclic compound that is 2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinoline substituted at position 3 by both hydroxy and tert-butyl groups. It has a role as a dopaminergic antagonist. It is an organic heteropentacyclic compound, a tertiary alcohol, a tertiary amino compound and an amino alcohol.


The molecule <smiles>OC=1C(=C(CCCCCCCCCCCCC)C=CC1)C(O)=O</smiles> <smiles>OC=1C(=C(CCCCCCCCCCCCC)C=CC1)C(O)=O</smiles> is 2-Hydroxy-6-tridecylbenzoic acid. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>O=C1C2=C(OC(=C1)C)C3=C(O)C=4C(=O)CCC4C=C3C=C2O</smiles> <smiles>O=C1C2=C(OC(=C1)C)C3=C(O)C=4C(=O)CCC4C=C3C=C2O</smiles> is Coneuplectin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)O</smiles> is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol.


The molecule <smiles>O1C=2C(=C([O-])C=3C(C2)=CC(OC)=CC3OC)C(=O)C=C1C</smiles> <smiles>O1C=2C(=C([O-])C=3C(C2)=CC(OC)=CC3OC)C(=O)C=C1C</smiles> is A phenolate anion obtained by deprotonation of the 5-hydroxy group of rubrofusarin B. It is the major microspecies at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>CSCCCCCCC(C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 7-thiaoctyl substituent at the 2-position. It derives from a tetrahomomethionine. It is a conjugate acid of a N,N-dihydroxytetrahomomethioninate.


The molecule <smiles>C(C(C=O)O)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the conjugate base of 3-sulfolactaldehyde, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 3-sulfolactaldehyde.


The molecule <smiles>Cl.Cc1c(oc2c(cccc2c1=O)C(=O)OCCN1CCCCC1)-c1ccccc1</smiles> <smiles>Cl.Cc1c(oc2c(cccc2c1=O)C(=O)OCCN1CCCCC1)-c1ccccc1</smiles> is the hydrochloride salt of flavoxate. It has the role of muscarinic antagonist . It has the role of parasympatholytic . It has the role of antispasmodic drug . It is also related to or classified as hydrochloride .


The molecule <smiles>O\N=C(/C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1</smiles> <smiles>O\N=C(/C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1</smiles> is conjugate base of nocardicin E. It is a conjugate acid of nocardicin E(2-) . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>NCCCCC(N)C([O-])=O</smiles> <smiles>NCCCCC(N)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of lysine, arising from deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>O/C(/C/C=C\CCCCC)=C/C/C=C\C/C=C\CCCC(O)=O</smiles> <smiles>O/C(/C/C=C\CCCCC)=C/C/C=C\C/C=C\CCCC(O)=O</smiles> is 12 Hydroxy arachidonic acid. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C1COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]</smiles> is a member of the class of oxazolidines that is 1,3-oxazolidin-2-one in which the hydrogen attached to the nitrogen is replaced by an N-{[(5-nitro-2-furyl)methylene]amino} group. It has antibacterial and antiprotozoal properties, and is used in the treatment of giardiasis and cholera. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, an antitrichomonal drug, an antiinfective agent and an antibacterial drug. It is a member of oxazolidines and a nitrofuran antibiotic.


The molecule <smiles>CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is 3-oxotetradecanoyl-CoA. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is myristoyl-CoA . Its functional parent is 3-oxotetradecanoic acid . It is a conjugate acid of 3-oxotetradecanoyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  .


The molecule <smiles>O(C(CO)COC(CCCCCCC/C=C\CCCCCC)=O)C(CCCCCCC/C=C\CCCCCC)=O</smiles> <smiles>O(C(CO)COC(CCCCCCC/C=C\CCCCCC)=O)C(CCCCCCC/C=C\CCCCCC)=O</smiles> is A 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as (9Z)-hexadecenoyl. It has the role of Mycoplasma genitalium metabolite . Its functional parent is palmitoleic acid . It is also related to or classified as 1,2-diglyceride  . It is also related to or classified as diacylglycerol 32:2  .


The molecule <smiles>O1C2=C(C(C=C1C)=O)C(=C3C(=CC(=CC3=C2)OC)O)O</smiles> <smiles>O1C2=C(C(C=C1C)=O)C(=C3C(=CC(=CC3=C2)OC)O)O</smiles> is A member of the class of benzochromenones that is benzo[g]chromen-4-one carrying two additional hydroxy substituents at positions 5 and 6 as well as methyl and methoxy substituents at positions 2 and 8 respectively. An orange polyketide pigment that is a common intermediate in many different fungal biosynthetic pathways. It has the role of biological pigment . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of fungal metabolite . It is a conjugate acid of rubrofusarin(1-) . It is also related to or classified as polyketide  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , benzochromenone .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)O)O)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 13R- and 14S-positions. It has a role as a human xenobiotic metabolite, an anti-inflammatory agent and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate.


The molecule <smiles>O=C1N2[C@](O)(C(=O)N(C1=C)C)CC=3[C@H]2[C@@H](OC(=O)C)C=CC3</smiles> <smiles>O=C1N2[C@](O)(C(=O)N(C1=C)C)CC=3[C@H]2[C@@H](OC(=O)C)C=CC3</smiles> is Dichotocejpin B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)N</smiles> is a UDP-amino sugar having 4-amino-4-deoxy-beta-L-arabinopyranose as the amino sugar component. It has a role as an Escherichia coli metabolite. It derives from a 4-amino-4-deoxy-beta-L-arabinopyranose. It is a conjugate acid of an UDP-4-amino-4-deoxy-beta-L-arabinopyranose(1-).


The molecule <smiles>C/C(=N\\OCC1=CC=CC=C1/C(=N\\OC)/C(=O)OC)/C2=CC(=CC=C2)C(F)(F)F</smiles> is the methyl ester of (2E)-(methoxyimino)[2-({[(E)-{1-[3-(trifluoromethyl)phenyl]ethylidene}amino]oxy}methyl)phenyl]acetic acid. A foliar applied fungicide for cereals which is particularly active against Ascomycetes, Deuteromycetes and Oomycetes It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, an organofluorine compound, a methyl ester and a methoxyiminoacetate strobilurin antifungal agent.


The molecule <smiles>[Sb]</smiles> <smiles>[Sb]</smiles> is antimony atom.  It is also related to or classified as pnictogen  . It is also related to or classified as metalloid atom .


The molecule <smiles>C[NH+]1CCC[C@@H]1c1cccnc1</smiles> <smiles>C[NH+]1CCC[C@@H]1c1cccnc1</smiles> is the conjugate acid of (R)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of (R)-nicotine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](\C=C(/C)C(=O)OC)C1(C)C</smiles> <smiles>CC\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](\C=C(/C)C(=O)OC)C1(C)C</smiles> is jasmolin II. It is also related to or classified as methyl ester  . It is also related to or classified as pyrethrins  .


The molecule <smiles>[H][C@]1(CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)[C@H](O)[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN)O1)[C@H](C)N</smiles> <smiles>[H][C@]1(CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)[C@H](O)[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN)O1)[C@H](C)N</smiles> is an amino cyclitol glycoside that is L-chiro-inositol in which the hydroxy groups at positions 1, 4, and 6 are replaced by aminoacetyl)methylamino, amino, and methoxy groups, respectively, and in which the hydroxy group at position 3 is converted to the corresponding 2,6-diamino-2,3,4,6,7-pentadeoxy-beta-L-lyxo-heptopyranoside. The major component of fortimicin, obtained from Micromonospora olivasterospora. It is administered (as the sulfate salt) by intramuscular injection or intravenous infusion for the treatment of severe systemic infections due to sensitive Gram-negative organisms. It has the role of metabolite . It has the role of antibacterial agent .   It is also related to or classified as diol  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as amino cyclitol glycoside , aminoglycoside antibiotic , primary amino compound .


The molecule <smiles>ClC1=C(Cl)C(=CC=C1)N1CCN(CCCCOC2=CC=C3CCC(=O)NC3=C2)CC1</smiles> <smiles>ClC1=C(Cl)C(=CC=C1)N1CCN(CCCCOC2=CC=C3CCC(=O)NC3=C2)CC1</smiles> is an N-arylpiperazine that is piperazine substituted by a 4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl group at position 1 and by a 2,3-dichlorophenyl group at position 4. It is an antipsychotic drug used for the treatment of Schizophrenia, and other mood disorders. It has the role of serotonergic agonist . It has the role of H1-receptor antagonist . It has the role of drug metabolite . It has the role of second generation antipsychotic . It is also related to or classified as dichlorobenzene  .     It is also related to or classified as delta-lactam  . It is also related to or classified as quinolone , aromatic ether , N-alkylpiperazine , N-arylpiperazine .


The molecule <smiles>C1=C(C(C=CN1C[C@@H](C([O-])=O)[NH3+])=O)O</smiles> <smiles>C1=C(C(C=CN1C[C@@H](C([O-])=O)[NH3+])=O)O</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of L-mimosine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a palmitoyl (hexadecanoyl) group attached to the nitrogen. It has a role as an epitope. It derives from an alpha-D-galactose.


The molecule <smiles>O=C(N)C1=C(N)C(O)=C(O)C(=C1)OC</smiles> <smiles>O=C(N)C1=C(N)C(O)=C(O)C(=C1)OC</smiles> is 2-amino-3,4-dihydroxy-5-methoxybenzamide. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)[C@H](C(=O)NC1=CC=C(C=C1)C(=O)NO)C1=CC=CC=C1</smiles> <smiles>CC(C)[C@H](C(=O)NC1=CC=C(C=C1)C(=O)NO)C1=CC=CC=C1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of (2S)-3-methyl-2-phenylbutanoic acid with the amino group of 4-amino-N-hydroxybenzamide. It is a pan-HDAC inhibitor that was in clinical development for the treatment of hematological malignancies and solid tumours. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzenes , hydroxamic acid .


The molecule <smiles>O1C=2C(=C(O)C=3C(C2)=CC(OC)=CC3OC)C(=O)C=C1C</smiles> <smiles>O1C=2C(=C(O)C=3C(C2)=CC(OC)=CC3OC)C(=O)C=C1C</smiles> is A benzochromenone that is rubrofusarin in which the hydroxy group at position 6 has been converted to the corresponding methyl ether. It has the role of Aspergillus metabolite . Its functional parent is rubrofusarin . It is a conjugate acid of rubrofusarin B(1-) . It is also related to or classified as polyketide  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , naphtho-gamma-pyrone , benzochromenone .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCC=CCCCCCCCC)O</smiles> is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is octadec-9-enoyl. A synthetic modification of the natural ganglioside GM2.


The molecule <smiles>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)CCC(=O)C4=CC=CC=C4C(=O)O)O</smiles> is a member of the class of acyl-CoAs that is the S-[4-(2-carboxyphenyl)-4-oxobutanoyl] derivative of coenzyme A. It has a role as an Escherichia coli metabolite. It derives from a 2-succinylbenzoic acid. It is a conjugate acid of a 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5-).


The molecule <smiles>[O-][W]([O-])(=O)=O</smiles> <smiles>[O-][W]([O-])(=O)=O</smiles> is A divalent inorganic anion obtained by removal of both protons from tungstic acid. It is also related to or classified as tungsten oxoanion , divalent inorganic anion .


The molecule <smiles>C1(=NC=NC2=C1C(=NN2C3CCCC3)C=4C=NC=5NC=CC5C4)N</smiles> <smiles>C1(=NC=NC2=C1C(=NN2C3CCCC3)C=4C=NC=5NC=CC5C4)N</smiles> is A pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidine which is substituted by a cyclopentyl, 1H-pyrrolo[2,3-b]pyridin-5-yl, and amino groups at positions 1, 3 and 4, respectively. It is a dual inhibitor of tyrosine and phosphoinositide kinases and exhibits anti-cancer properties. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . It is also related to or classified as cyclopentanes , aromatic amine , pyrazolopyrimidine , pyrrolopyridine .


The molecule <smiles>O([C@H]1C(O)C(O)[C@@H](OC1)OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> <smiles>O([C@H]1C(O)C(O)[C@@H](OC1)OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Kaempferol 3-rhamnosyl-(1->4)-xyloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3O)c(=O)c2c1O</smiles> <smiles>CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3O)c(=O)c2c1O</smiles> is A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 6. It has the role of metabolite . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>CC1=CC2=C(C=C1C=O)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and 3-imido groups of 8-formyl-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-formyl-8-demethylriboflavin 5'-phosphate.


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CC[C@@H](O)C2</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CC[C@@H](O)C2</smiles> is typhasterol in which the oxygen atom of the keto group has been substituted by two hydrogen atoms. A member of a biosynthetic pathway to castasterone, it has been isolated from the primary roots of maize. Its functional parent is typhasterol . It is also related to or classified as sterol  . It is also related to or classified as (22S)-22-hydroxy C28-steroid  .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as brassinosteroid , 23-hydroxy steroid , 22-hydroxy steroid .


The molecule <smiles>S(C1=CC=2C(C(=O)NC2C=C1)=O)(N3CCCCC3)(=O)=O</smiles> <smiles>S(C1=CC=2C(C(=O)NC2C=C1)=O)(N3CCCCC3)(=O)=O</smiles> is 5-(Piperidin-1-ylsulfonyl)-1H-indole-2,3-dione. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@H]6O)CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@H]7O)CO)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)CO)O[C@@H]9[C@H]([C@@H](O[C@@H]([C@H]9O)CO)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O)O)O)O)O)O)O)O)O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@H]6O)CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@H]7O)CO)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)CO)O[C@@H]9[C@H]([C@@H](O[C@@H]([C@H]9O)CO)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is A (1->3)-beta-D-glucan consisting of 12 glucosyl residues linked in a linear sequence.  It is also related to or classified as oligosaccharide  . It is also related to or classified as (1->3)-beta-D-glucan .


The molecule <smiles>CCCCCCC/C=C\\CCCCCCCC(=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</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z)-heptadecenoyl-CoA. It is a conjugate base of a (9Z)-heptadecenoyl-CoA.


The molecule <smiles>O1C=2C=C3C(=CC2OC)CCN([C@H]3CC4=CC=C(OC=5C=C(C[C@@]6(N(CCC=7C6=C1C(O)=C(OC)C7)C)[H])C=CC5OC)C=C4)C</smiles> <smiles>O1C=2C=C3C(=CC2OC)CCN([C@H]3CC4=CC=C(OC=5C=C(C[C@@]6(N(CCC=7C6=C1C(O)=C(OC)C7)C)[H])C=CC5OC)C=C4)C</smiles> is A bisbenzylisoquinoline alkaloid that is (1beta)- berbaman which has been substituted by methyl groups at the 2 and 2' positions, by methoxy groups at the 6, 6', and 12 positions, and by a hydroxy group at position 7. Isolated from Stephania tetrandra, it has been found to possess neuroprotective and anti-tumour activity. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of neuroprotective agent . It has the role of anti-HIV-1 agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite .   It is also related to or classified as macrocycle  . It is also related to or classified as bisbenzylisoquinoline alkaloid , aromatic ether .


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a monosaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 2' and 4' and a beta-D-glucopyranosyloxy group at position 4 respectively. It has a role as an antineoplastic agent and a plant metabolite. It is a member of chalcones, a member of resorcinols, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-chalcone.


The molecule <smiles>C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl</smiles> is a monocarboxylic acid that is butanoic acid substituted at position 4 by a 4-[bis(2-chloroethyl)amino]phenyl group. A chemotherapy drug that can be used in combination with the antibody obinutuzumab for the treatment of chronic lymphocytic leukemia. It has a role as an alkylating agent, a carcinogenic agent, an antineoplastic agent, an immunosuppressive agent and a drug allergen. It is a nitrogen mustard, an organochlorine compound, an aromatic amine, a tertiary amino compound and a monocarboxylic acid.


The molecule <smiles>COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)ccc4O)cc3)c2cc1OC</smiles> <smiles>COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)ccc4O)cc3)c2cc1OC</smiles> is A bisbenzylisoquinoline alkaloid resulting from the formal oxidative dimerisation of 4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenol by attachment of the phenolic oxygen of one molecule to the benzene ring of the second (ortho to the phenolic hydroxy group of the latter). It has the role of plant metabolite .   It is also related to or classified as phenols  . It is also related to or classified as bisbenzylisoquinoline alkaloid , isoquinolines , aromatic ether , tertiary amino compound .


The molecule <smiles>O=C1C2=C(O)C3=C(O)C=C(OC)C=C3C([C@]24[C@@H](O[C@@H](C4)C(O)(C)C)[C@@]5([C@@]1(O)C(O)=C(C(=O)C5)C(=O)C)O)=O</smiles> <smiles>O=C1C2=C(O)C3=C(O)C=C(OC)C=C3C([C@]24[C@@H](O[C@@H](C4)C(O)(C)C)[C@@]5([C@@]1(O)C(O)=C(C(=O)C5)C(=O)C)O)=O</smiles> is Seragakinone A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C1CC[C@]2(CN3CCOC3([C@]41[C@]5([C@@]6(CC[C@@]42[H])CC[C@@H](C5)C([C@H]6O)=C)[H])[H])C</smiles> <smiles>C1CC[C@]2(CN3CCOC3([C@]41[C@]5([C@@]6(CC[C@@]42[H])CC[C@@H](C5)C([C@H]6O)=C)[H])[H])C</smiles> is A organic heterohexacyclic compound and diterpene alkaloid isolated from Aconitum anthora. In solution, it is a 2:1 mixture of readily interconvertible epimers at position 20 (the carbon attached to both the nitrogen and an oxygen atom). It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as diterpene alkaloid , terpene alkaloid fundamental parent , organic heterohexacyclic compound .


The molecule <smiles>O[C@@H](C/C=C\CCCCC)\C=C/C=C\C\C=C\CCCC(O)=O</smiles> <smiles>O[C@@H](C/C=C\CCCCC)\C=C/C=C\C\C=C\CCCC(O)=O</smiles> is 12S-hydroxy-5E,8Z,10Z,14Z-eicosatetraenoic acid. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O1)O)O)O)[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C=C5C(=C4O)C(C=C(O5)C6=CC=C(C(=C6)OC)O)=O)O)CO)O)O</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O1)O)O)O)[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C=C5C(=C4O)C(C=C(O5)C6=CC=C(C(=C6)OC)O)=O)O)CO)O)O</smiles> is A flavone C-glycoside consisting of isoscoparin having a 6-(E)-feruloylglucosyl residue attached at position 2''. It has the role of plant metabolite . Its functional parent is isoscoparin . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as polyphenol , trihydroxyflavone , flavone C-glycoside .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0).


The molecule <smiles>O[C@@]12[C@H]3[C@@H]([C@@]4([C@](O)(CC3)C[C@@H](O)CC4)C)CC[C@@]1([C@H]([C@@H](OC(=O)C)C2)C=5C=CC(OC5)=O)C</smiles> <smiles>O[C@@]12[C@H]3[C@@H]([C@@]4([C@](O)(CC3)C[C@@H](O)CC4)C)CC[C@@]1([C@H]([C@@H](OC(=O)C)C2)C=5C=CC(OC5)=O)C</smiles> is 5beta-hydroxybufotalin. Its functional parent is bufanolide . It is also related to or classified as steroid lactone .


The molecule <smiles>CCC1=CC2=C(C(=C1O)CN3CCCCC3)OC=C(C2=O)C4=NC5=CC=CC=C5S4</smiles> is a chromone that is 3-(1,3-benzothiazol-2-yl)-8-(1-piperidinylmethyl)chromen-4-one bearing additional ethyl and hydroxy substituents at positions 6 and 7 respectively. It has a role as an antineoplastic agent and an EC 6.3.2.19 (ubiquitin--protein ligase) inhibitor. It is a member of benzothiazoles, a member of chromones, a member of piperidines and a member of phenols.


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> is A 3beta-hydroxy steroid that is teasterone lacking the oxo substituent at position 6. Its functional parent is teasterone . It is also related to or classified as (22S)-22-hydroxy C28-steroid  .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as brassinosteroid , 23-hydroxy steroid , 22-hydroxy steroid .


The molecule <smiles>[C@@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)C(=O)O)O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)C(=O)O</smiles> <smiles>[C@@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)C(=O)O)O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)C(=O)O</smiles> is A digalacturonic acid in which an alpha-D-galactopyranuronic acid unit is joined to a D-galactopyranuronic acid unit via an alpha-(1->4)-linkage. It is a conjugate acid of alpha-D-galacturonosyl-(1->4)-D-galacturonate(2-) . It is also related to or classified as digalacturonic acid .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C(O)=O)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C(O)=O)[H])[H])C)[H])C</smiles> is A cholestanoid that is cholest-4-en-26-oic acid substituted by an alpha-hydroxy group at position 7 and an oxo group at position 3. It is an intermediate metabolite in the bile acid synthesis. It has the role of human metabolite . It is a conjugate acid of 7alpha-hydroxy-3-oxo-4-cholestenoate .  It is also related to or classified as 7alpha-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as monocarboxylic acid , steroid acid , cholestanoid .


The molecule <smiles>CC1(N(CC(O1)C2=CC=CO2)C(=O)C(Cl)Cl)C</smiles> is a member of the class of oxazolidines that is 2,2-dimethyl-1,3-oxazolidine which is substituted by a dichloroacetyl group at position 3 and by a furan-2-yl group at position 5. It is a member of furans, an organochlorine compound, a member of oxazolidines and a tertiary carboxamide.


The molecule <smiles>CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl</smiles> is an organochlorine compound that is 2-chloroacetamide substituted by a 2,6-dimethylphenyl and a (1H-pyrazol-1-ylmethyl) group at the nitrogen atom. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is an aromatic amide, an organochlorine compound and a member of pyrazoles.


The molecule <smiles>CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C</smiles> is an ergoline alkaloid arising from formal condensation of lysergic acid with diethylamine. It has a role as a hallucinogen, a serotonergic agonist and a dopamine agonist. It is an ergoline alkaloid, an organic heterotetracyclic compound and a monocarboxylic acid amide. It derives from a lysergamide.


The molecule <smiles>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</smiles> <smiles>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</smiles> is N-[(3S,9R,10S)-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 <smiles>[C@H]1(C=2C3=C(C(C(C4=CC=C(O)C=C4)=CO3)=O)C=CC2[O-])[C@@H]([C@H]([C@H](O)[C@@H](CO)O1)O)O</smiles> <smiles>[C@H]1(C=2C3=C(C(C(C4=CC=C(O)C=C4)=CO3)=O)C=CC2[O-])[C@@H]([C@H]([C@H](O)[C@@H](CO)O1)O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as C-glycosyl compound , hydroxyflavone , phenolate anion .


The molecule <smiles>C1=C(C=NC=C1)CO.OC([C@@H]([C@H](C(O)=O)O)O)=O</smiles> <smiles>C1=C(C=NC=C1)CO.OC([C@@H]([C@H](C(O)=O)O)O)=O</smiles> is nicotinyl alcohol tartrate. It is also related to or classified as pyridines , tartrate salt .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10R)-9-[(dimethylamino)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]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CC(OC1)N2C=NC3=C(N=CN=C32)N</smiles> is a nucleoside analogue that is adenine in which the nitrogen at position 9 has been substituted by a tetrahydrofuran-2-yl group. It is an adenylate cyclase inhibitor. It has a role as an EC 4.6.1.1 (adenylate cyclase) inhibitor. It is a nucleoside analogue and a member of oxolanes. It derives from an adenine.


The molecule <smiles>[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1</smiles> <smiles>[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1</smiles> is A pyridinium salt that has N-hexadecylpyridinium as the cation and chloride as the anion. It has antiseptic properties and is used in solutions or lozenges for the treatment of minor infections of the mouth and throat. It has the role of surfactant . It has the role of antiseptic drug . It is also related to or classified as organic chloride salt , chloride salt .


The molecule <smiles>O=C1OC(=O)C2=C1[C@@H](O)[C@H](CC=3C(=O)OC(C3C[C@H]2CCC)=O)CC</smiles> <smiles>O=C1OC(=O)C2=C1[C@@H](O)[C@H](CC=3C(=O)OC(C3C[C@H]2CCC)=O)CC</smiles> is ( -)-1-hydroxybybetaochlamic acid. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC([C@@H](CCCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC([C@@H](CCCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (2R)-2-hydroxyoctadecanoyl-CoA(4-). It is also related to or classified as (R)-2-hydroxy-long-chain-fatty acyl-CoA(4-)  . It is also related to or classified as 2-hydroxystearoyl-CoA(4-)  .


The molecule <smiles>OC(CCCCCCCC(O)=O)C(=O)C/C=C/CCCCC</smiles> <smiles>OC(CCCCCCCC(O)=O)C(=O)C/C=C/CCCCC</smiles> is (12E)-9-hydroxy-10-oxo-12-octadecenoic acid. It is also related to or classified as hydroxy monounsaturated fatty acid , oxo fatty acid .


The molecule <smiles>[C@@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)C(=O)[O-])O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)C(=O)[O-]</smiles> <smiles>[C@@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)C(=O)[O-])O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)C(=O)[O-]</smiles> is A carbohydrate acid anion arising from deprotonation of both carboxy groups of 4-(alpha-D-galactopyranuronosyl)-D-galactopyranuronic acid; major species at pH 7.3.  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as digalacturonate , carbohydrate acid anion .


The molecule <smiles>C1CCN[C@H](C1)CC(=O)C[C@H]2CCCCN2</smiles> is a piperidine alkaloid that is piperidine substituted by a 2-oxo-3-[(2R)-piperidin-2-yl]propyl group at position 2. It has a role as a plant metabolite. It is a piperidine alkaloid and a ketone.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C([O-])=O)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C([O-])=O)[H])[H])C)[H])C</smiles> is A steroid acid anion that is the conjugate base of 7alpha-hydroxy-3-oxo-4-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>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)CCCCCCCCC/C=C\\CCCCCCO)O</smiles> is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-18-hydroxyoctadecenoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of an (11Z)-18-hydroxyoctadecenoyl-CoA.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tetracosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tetracosanoic acid.


The molecule <smiles>Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12</smiles> <smiles>Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12</smiles> is A dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 8. It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as dihydroxyanthraquinone  .


The molecule <smiles>O1C23C(C(OC(=O)C)CC(C4(C1CC(OC(=O)C)C(C4C(O)C(OC)=O)(C)C)C)C2=C)(C(OC(=O)C3O)C=5C=COC5)C</smiles> <smiles>O1C23C(C(OC(=O)C)CC(C4(C1CC(OC(=O)C)C(C4C(O)C(OC)=O)(C)C)C)C2=C)(C(OC(=O)C3O)C=5C=COC5)C</smiles> is 6-Hydroxysandoricin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O(C(CO)COC(CCCCCCCCC/C=C\CCCCCC)=O)C(CCCCCCCCC/C=C\CCCCCC)=O</smiles> <smiles>O(C(CO)COC(CCCCCCCCC/C=C\CCCCCC)=O)C(CCCCCCCCC/C=C\CCCCCC)=O</smiles> is A 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as (11Z)-octadecenoyl. It has the role of Mycoplasma genitalium metabolite . Its functional parent is cis-vaccenic acid . It is also related to or classified as 1,2-diglyceride  . It is also related to or classified as diacylglycerol 36:2  .


The molecule <smiles>CC(C)[C@H](C([O-])=O)C(=O)C([O-])=O</smiles> <smiles>CC(C)[C@H](C([O-])=O)C(=O)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by removal of a proton from both carboxy groups of (2S)-2-isopropyl-3-oxosuccinic acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is succinate(2-) . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)OC</smiles> is a pyridazinone and a member of benzimidazoles. It has a role as a cardiotonic drug, a vasodilator agent and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.


The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C=C3)C(O)=CC(OC)=C2OC</smiles> <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C=C3)C(O)=CC(OC)=C2OC</smiles> is Gossypetin 3,7,8,4'-tetramethyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=2C(OC(=CC1=O)C3=CC(=C(C=C3)O)O)=CC(=C(C2O)[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)O</smiles> <smiles>C1=2C(OC(=CC1=O)C3=CC(=C(C=C3)O)O)=CC(=C(C2O)[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)O</smiles> is A flavone C-glycoside that is luteolin in which the hydrogen at position 2 has been replaced by a beta-D-glucosyl-(1->2)-alpha-L-arabinosyl residue. It has the role of plant metabolite . Its functional parent is luteolin .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as polyphenol , disaccharide derivative , flavone C-glycoside .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is A 3beta-hydroxy steroid that is cathasterone which is lacking the oxo substituent at position 6. Its functional parent is cathasterone . It is also related to or classified as (22S)-22-hydroxy C28-steroid  .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as C28-steroid  . It is also related to or classified as brassinosteroid , 22-hydroxy steroid .


The molecule <smiles>C1(=CC=C(C=C1O)[N+]([O-])=O)[O-]</smiles> <smiles>C1(=CC=C(C=C1O)[N+]([O-])=O)[O-]</smiles> is A phenolate anion that is the conjugate base of 4-nitrocatechol arising from selective deprotonation of the hydroxy group at the position para to the nitro group; the major species at pH 7.3. It has the role of human xenobiotic metabolite . It is also related to or classified as phenolate anion .


The molecule <smiles>[C@]12([C@@]([C@H](OC1)C3=CC(=C(C=C3)O)OC)(CO[C@@H]2C4=CC5=C(C=C4)OCO5)[H])[H]</smiles> <smiles>[C@]12([C@@]([C@H](OC1)C3=CC(=C(C=C3)O)OC)(CO[C@@H]2C4=CC5=C(C=C4)OCO5)[H])[H]</smiles> is A furofuran that is tetrahydro-1H,3H-furo[3,4-c]furan which is substituted at positions 1 and 4 by 4-hydroxy-3-methoxyphenyl and 1,3-benzodioxol-5-yl groups, respectively (the 1S,3aR,4S,6aR stereoisomer). The biosynthetic precursor of (+)-sesamin. It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , benzodioxoles , furofuran .


The molecule <smiles>OC(CC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CCCCC)OO)=O</smiles> <smiles>OC(CC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CCCCC)OO)=O</smiles> is A hydroperoxydocosapentaenoic acid that is (4Z,7Z,10Z,12E,16Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 14. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoate . It is also related to or classified as hydroperoxydocosapentaenoic acid .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C5N=C(NC6=O)N)O</smiles> is a single-stranded DNA polynucleotide consisting of a repeating unit of deoxyguanosine and 5-methyldeoxyadenosine residues, with all residues connected by 3'->5' phosphodiester linkages.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 34:0 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an octadecanoic acid.


The molecule <smiles>CC(=O)NCC1=CC(=O)C=C(N1)C2=CC=CC=N2</smiles> is a pyridine alkaloid that is 2,2'-bipyridine substituted by a hydroxy group at position 4 and an (acetylamino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a monohydroxypyridine, a pyridine alkaloid and a member of acetamides. It derives from a hydride of a 2,2'-bipyridine.


The molecule <smiles>O=C(CCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> <smiles>O=C(CCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is [8]-Gingerdione.  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , beta-diketone .


The molecule <smiles>C1=CC=CC(=C1)C(C2CCCCC2)(CN3CC[N+](CC3)(C)C)O.S(OC)(=O)(=O)[O-]</smiles> <smiles>C1=CC=CC(=C1)C(C2CCCCC2)(CN3CC[N+](CC3)(C)C)O.S(OC)(=O)(=O)[O-]</smiles> is hexocyclium methyl sulfate. It is also related to or classified as phenylethanolamines , ethanolamine sulfate salt , piperazinium salt .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](O)[C@@H](O)C2</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](O)[C@@H](O)C2</smiles> is A 3alpha-hydroxy steroid that is castasterone which is lacking the oxo substituent at position 6. Its functional parent is castasterone .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as brassinosteroid , 2alpha-hydroxy steroid , 22-hydroxy steroid , 23-hydroxy steroid .


The molecule <smiles>C12=CC=CC=C1NC3=C2[C@]4([C@H]([C@]([C@@H](C[C@@]4(C3(C)C)[H])Cl)(C)C=C)[N+]#[C-])[H]</smiles> <smiles>C12=CC=CC=C1NC3=C2[C@]4([C@H]([C@]([C@@H](C[C@@]4(C3(C)C)[H])Cl)(C)C=C)[N+]#[C-])[H]</smiles> is an organic heterotetracyclic compound that is 5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole which is substituted at positions 6, 6, and 9 by methyl groups, and at positions 8, 9, and 10 by chlorine, vinyl, and isocyano groups respectively (the 6aS,8R,9S,10R,10aS stereoisomer). It is an indole alkaloid produced by the Stigonematales genus of cyanobacteria. It has the role of bacterial metabolite .  It is also related to or classified as isocyanide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as fischerindole alkaloid , organic heterotetracyclic compound , olefinic compound .


The molecule <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CCCCC)OO)=O</smiles> <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CCCCC)OO)=O</smiles> is A hydroperoxydocosapentaenoate that is the conjugate base of (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate . It is also related to or classified as hydroperoxydocosapentaenoate .


The molecule <smiles>C1=CC(=C(C=C1O)C(=O)C[C@@H](C(=O)[O-])[NH3+])N</smiles> is tha amino acid zwitterion formed from 5-hydroxy-L-kynurenine by transfer of a proton from the carboxy to the amino group; principal microspecies at pH 7.3. It is a tautomer of a 5-hydroxy-L-kynurenine.


The molecule <smiles>CSCC[C@H](C(=O)O)NC(=O)N</smiles> is an N-carbamoyl-D-alpha-amino acid derived from D-methionine. It is a N-carbamoyl-D-alpha-amino acid and a D-methionine derivative. It is a conjugate acid of a N-carbamoyl-D-methioninate. It is an enantiomer of a N-carbamoyl-L-methionine.


The molecule <smiles>CC(C)=C[C@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C</smiles> <smiles>CC(C)=C[C@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C</smiles> is (+)-cis-allethrin. Its functional parent is (+)-cis-chrysanthemic acid . It is also related to or classified as cis-allethrin .


The molecule <smiles>S1(=O)(=O)[C@H](\C=C/2\[C@H]3[C@@]([C@H](CC3)[C@@H](CCCC(O)(C)C)C)(CCC2)C)C4=C(C1)[C@@H](O)C[C@H](O)C4</smiles> <smiles>S1(=O)(=O)[C@H](\C=C/2\[C@H]3[C@@]([C@H](CC3)[C@@H](CCCC(O)(C)C)C)(CCC2)C)C4=C(C1)[C@@H](O)C[C@H](O)C4</smiles> is (6r)-1alpha,25-dihydroxyvitamin d3 6,19-sulfur dioxide adduct / (6r)-1alpha,25-dihydroxycholecalciferol 6,19-sulfur dioxide adduct. It is also related to or classified as organic molecular entity .


The molecule <smiles>CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN</smiles> is a dipeptide comprising of beta-alanine and 3-methyl-L-histidine units. It has a role as an animal metabolite and a mouse metabolite. It is a beta-alanine derivative and a dipeptide. It is a tautomer of an anserine zwitterion.


The molecule <smiles>[P]</smiles> <smiles>[P]</smiles> is phosphorus atom. It has the role of macronutrient . It is also related to or classified as nonmetal atom  . It is also related to or classified as pnictogen  .


The molecule <smiles>COc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(OC)c1</smiles> <smiles>COc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(OC)c1</smiles> is A dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and methoxy groups at positions 2' and 4' respectively. It has the role of plant metabolite . Its functional parent is flavanone . It is also related to or classified as dimethoxyflavanone , dihydroxyflavanone .


The molecule <smiles>Oc1cc(cc2cc(cc(O)c12)S(O)(=O)=O)S(O)(=O)=O</smiles> <smiles>Oc1cc(cc2cc(cc(O)c12)S(O)(=O)=O)S(O)(=O)=O</smiles> is A naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid substituted by hydroxy groups at positions 4 and 5. It has the role of indicator . It is also related to or classified as naphthalenediols , naphthalenesulfonic acid .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCC)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCC)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A long-chain fatty acyl-CoA resulting from the formal condensation of the carboxy group of hexadecanoic acid with the thiol group of coenzyme A. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is coenzyme A . Its functional parent is hexadecanoic acid . It is a conjugate acid of palmitoyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 3-substituted propionyl-CoA  . It is also related to or classified as palmitoyl bioconjugate  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  .


The molecule <smiles>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)CNC</smiles> <smiles>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)CNC</smiles> is N-[(3R,9R,10R)-12-[(2S)-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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H](C(O[C@@H]3CO)O)O)O)O)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H](C(O[C@@H]3CO)O)O)O)O)O</smiles> is A maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose form. It is also related to or classified as glucotriose , maltotriose trisaccharide .


The molecule <smiles>OC(CCCCC/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)OO)=O</smiles> <smiles>OC(CCCCC/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)OO)=O</smiles> is A hydroperoxydocosapentaenoic acid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 14. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate . It is also related to or classified as hydroperoxydocosapentaenoic acid .


The molecule <smiles>O=C(O[C@H](CC(=O)O)C)C1=C(O)C=C(O)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C[C@@H](O)CO)C)C</smiles> <smiles>O=C(O[C@H](CC(=O)O)C)C1=C(O)C=C(O)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C[C@@H](O)CO)C)C</smiles> is Talapolyester B. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@@]21OC3=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@@]21OC3=O</smiles> is conjugate base of gibberellin A3 O-beta-D-glucoside arising from deprotonation of the carboxylic acid group. It is also related to or classified as gibberellin carboxylic acid anion .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=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</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA.


The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@]13CC4=C(C3=O)C5=C(C=C4)OCO5)O)OC</smiles> is a benzylisoquinoline alkaloid isolated from Fumaria vaillantii and Fumaria parviflora. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid, an azaspiro compound, an oxacycle and a member of phenols.


The molecule <smiles>COc1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1</smiles> <smiles>COc1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1</smiles> is A monomethoxyflavone that is scutellarein methylated at position 6. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of anticonvulsant . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is scutellarein . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as trihydroxyflavone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>OC(=O)C1CCCCC1(O)C1=CC=CC=C1</smiles> <smiles>OC(=O)C1CCCCC1(O)C1=CC=CC=C1</smiles> is A member of the class of cyclohexanols that is cyclohexane substituted by carboxy, hydroxy and phenyl groups at positions 1, 2 and 2, respectively. It is also related to or classified as benzenes , cyclohexanols , monocarboxylic acid .


The molecule <smiles>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)NC(C)C</smiles> <smiles>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)NC(C)C</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-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 <smiles>O1C(C=2C=C(OC)C(OC)=C(O)C2)=CC(=O)C=3C1=CC(O)=CC3O</smiles> <smiles>O1C(C=2C=C(OC)C(OC)=C(O)C2)=CC(=O)C=3C1=CC(O)=CC3O</smiles> is Apometzgerin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C(=O)O)[O-])C</smiles> is a member of the class of benzoates obtained by deprotonation of the carboxy group of any 4-hydroxy-3-polyprenylbenzoic acid; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-polyprenylbenzoic acid.


The molecule <smiles>ClC1CCCCC1</smiles> <smiles>ClC1CCCCC1</smiles> is A chlorocyclohexane carrying a single chloro group. It is also related to or classified as chlorocyclohexane .


The molecule <smiles>O[C@@H]1C\C(=C\C=C/2\[C@H]3[C@](CCC2)(C(=CC3)[C@@H](C/C=C/C(O)(C)C)C)C)\C(CC1)=C</smiles> <smiles>O[C@@H]1C\C(=C\C=C/2\[C@H]3[C@](CCC2)(C(=CC3)[C@@H](C/C=C/C(O)(C)C)C)C)\C(CC1)=C</smiles> is 25-hydroxy-16,17,23,24-tetradehydrovitamin d3 / 25-hydroxy-16,17,23,24-tetradehydrocholecalciferol. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=C(C=2C(C=3C(=CC(=CC3C(C2C=C1OC)=O)C)O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> <smiles>C1=C(C=2C(C=3C(=CC(=CC3C(C2C=C1OC)=O)C)O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is physcion 8-gentiobioside. Its functional parent is physcion . It is also related to or classified as gentiobioside  . It is also related to or classified as monohydroxyanthraquinone , disaccharide derivative .


The molecule <smiles>[H][C@@]12CCC(=O)C=C1CC[C@@]1([H])[C@@]2([H])CC[C@]2(CC)[C@]1([H])CC[C@]2(O)C#C</smiles> <smiles>[H][C@@]12CCC(=O)C=C1CC[C@@]1([H])[C@@]2([H])CC[C@]2(CC)[C@]1([H])CC[C@]2(O)C#C</smiles> is the (+)-enantiomer of norgestrel. It is also related to or classified as 17-ethynyl-17-hydroxy-18a-homoestr-4-en-3-one  . It is also related to or classified as 17alpha-hydroxy steroid .


The molecule <smiles>Oc1cc(O)c2c(c1)oc(-c1ccccc1O)c(O)c2=O</smiles> <smiles>Oc1cc(O)c2c(c1)oc(-c1ccccc1O)c(O)c2=O</smiles> is A tetrahydroxyflavone that is 7-hydroxyflavonol bearing two additional hydroxy substituents at positions 2' and 5. It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as 7-hydroxyflavonol  .


The molecule <smiles>CC(C)CCCCCCC(C)C</smiles> <smiles>CC(C)CCCCCCC(C)C</smiles> is an alkane that is decane which is substituted by a methyl group at positions 2 and 9. It has the role of volatile oil component . It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of bacterial metabolite .  It is also related to or classified as alkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CCC(=O)C2</smiles> is 6-Deoxoteasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. Its functional parent is teasterone . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as brassinosteroid , 22-hydroxy steroid , 23-hydroxy steroid .


The molecule <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by a hydroxy group at position 3, an oxo group at position 11 and a carboxy group at position 30. It has the role of immunomodulator . It has the role of plant metabolite . It is a conjugate acid of glycyrrhetinate . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , cyclic terpene ketone .


The molecule <smiles>[C@H]1([C@H]([C@@H](O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O</smiles> <smiles>[C@H]1([C@H]([C@@H](O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O</smiles> is A hexasaccharide derivative consisting of 1D-myo-inositol carrying at O-2 an alpha-D-mannosyl residue and at O-6 an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl pentasaccharide chain. Its functional parent is myo-inositol . It is also related to or classified as hexasaccharide derivative .


The molecule <smiles>[O-]C(CCCCC/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)OO)=O</smiles> <smiles>[O-]C(CCCCC/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)OO)=O</smiles> is A hydroperoxydocosapentaenoate that is the conjugate base of (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate . It is also related to or classified as hydroperoxydocosapentaenoate .


The molecule <smiles>CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are undecanoyl and tridecanoyl respectively. It derives from an undecanoic acid and a tridecanoic acid.


The molecule <smiles>CC\\1=NC(S/C1=C/COP(=O)(O)O)C(=O)O</smiles> is a 2,5-dihydro-1,3-thiazole having 2-carboxy-, 4-methyl- and 5-[(2-phosphonooxy)ethylidene]-substituents. It is a member of 1,3-thiazoles and a monoalkyl phosphate. It derives from a 4-methyl-5-(2-phosphonooxyethyl)thiazole. It is a conjugate acid of a 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-).


The molecule <smiles>[NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O</smiles> <smiles>[NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-kanosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>OC(CCC=CCC=CCC=CCC=CCCCC(O)=O)CC</smiles> <smiles>OC(CCC=CCC=CCC=CCC=CCCCC(O)=O)CC</smiles> is 18-Hydroxyarachidonic acid. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>C(=O)([C@@H](N)C)NCC(=O)N[C@H](C(=O)NCC(=O)O)C</smiles> <smiles>C(=O)([C@@H](N)C)NCC(=O)N[C@H](C(=O)NCC(=O)O)C</smiles> is A tetrapeptide composed of L-alanine, glycine, L-alanine, and glycine residues joined in sequence by peptide linkages. Its functional parent is glycine . Its functional parent is L-alanine . It is also related to or classified as tetrapeptide  .


The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])C(=O)[O-]</smiles> is a phthalate that is the dianion obtained by the deprotonation of the carboxy groups of terephthalic acid. It is a conjugate base of a terephthalate(1-).


The molecule <smiles>C[C@H](CCC[C@H](C)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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C</smiles> is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (25S)-3-oxocholest-4-en-26-oyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a (2S)-2-methylacyl-CoA(4-). It is a conjugate base of a (25S)-3-oxocholest-4-en-26-oyl-CoA.


The molecule <smiles>C1=C(C(=CC(=O)C1=O)NCCCC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N</smiles> is an L-lysine derivative in which one of the amino hydrogens at N(6)-amino is substituted by a 6-[(2S)-2-amino-2-carboxyethyl]-3,4-dioxocyclohexa-1,5-dien-1-yl group. It is a L-lysine derivative, a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a member of 1,2-benzoquinones.


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](CO)O)O)O)O)O)O</smiles> is a glycosyl alditol resulting from the formal condensation of beta-D-galactopyranose with the hydroxy group at position 3 of galactitol. It is a beta-D-galactoside and a glycosyl alditol. It derives from a galactitol.


The molecule <smiles>O=C1NC(=O)CCC1CC(O)CC(=O)/C(=C/CC)/C</smiles> <smiles>O=C1NC(=O)CCC1CC(O)CC(=O)/C(=C/CC)/C</smiles> is 3-[(5E)-5-methyl-4-oxo-2-hydroxy-5-octenyl]glutarimide. It is also related to or classified as enone  . It is also related to or classified as beta-hydroxy ketone .


The molecule <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O)O)CO[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O[C@@H]9O[C@@H]([C@H]([C@@H]9O)O)CO)O)CO)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O[C@@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)O)CO</smiles> <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O)O)CO[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O[C@@H]9O[C@@H]([C@H]([C@@H]9O)O)CO)O)CO)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O[C@@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)O)CO</smiles> is A branched oligosaccharide comprising eleven D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl units linked to respectively the 5- and 3-positions of the arabinose residue distal from the reducing-end residue. It is also related to or classified as oligosaccharide  .


The molecule <smiles>OC(CCCCC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)OO)=O</smiles> <smiles>OC(CCCCC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)OO)=O</smiles> is A hydroperoxydocosapentaenoic acid that is (7Z,10Z,13Z,15E,19Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 17. An intermediate of specialised proresolving mediators. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoate . It is also related to or classified as hydroperoxydocosapentaenoic acid .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol where octanoyl and oleoyl form the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and an octanoate ester. It derives from an oleic acid.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)O)N</smiles> is a dipeptide formed from L-isoleucine and glycine residues. It has a role as a metabolite. It is a tautomer of an Ile-Gly zwitterion.


The molecule <smiles>CC1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O</smiles> <smiles>CC1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O</smiles> is nadifloxacin. It has the role of antibacterial drug . It is also related to or classified as pyridoquinoline , heteroarylpiperidine , hydroxypiperidine , quinolone antibiotic .


The molecule <smiles>O([C@H]1[C@H](O)C(O[C@@H](OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)C1O)COC(=O)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO[C@@H]6OC([C@H](OC(=O)C)C(O)[C@@H]6O)C</smiles> <smiles>O([C@H]1[C@H](O)C(O[C@@H](OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)C1O)COC(=O)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO[C@@H]6OC([C@H](OC(=O)C)C(O)[C@@H]6O)C</smiles> is Acacetin 7-(4''''-Acetylrhamnosyl)-(1->6)-glucosyl-(1->3)-(6''-acetylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O</smiles> <smiles>COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O</smiles> is A member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 6 and a (2-oxo-2H-chromen-7-yl)oxy group at position 3. It has the role of antiviral agent . It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is coumarin . It is also related to or classified as aromatic ether , hydroxycoumarin .


The molecule <smiles>CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C</smiles> <smiles>CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C</smiles> is an epoxycarotenol derivative of lutein. It has the role of plant metabolite . Its functional parent is lutein . It is also related to or classified as epoxycarotenol .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)O</smiles> is a 3-hydroxy fatty acid produced by Mycobacterium tuberculosis. It has a role as a bacterial metabolite. It is a mycolic acid, a 3-hydroxy fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a dihydroxy mycolate.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O</smiles> is A branched, long-chain saturated fatty acid composed of pentadecanoic acid having methyl substituents at the 2-, 6-, 10- and 14-positions. It has the role of human metabolite . It is a conjugate acid of pristanate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>O=C/1NCC(=O)N\C1=C/C=2N=CNC2C(C=C)(C)C</smiles> <smiles>O=C/1NCC(=O)N\C1=C/C=2N=CNC2C(C=C)(C)C</smiles> is Gartryprostatin C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO)O)CO)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O[C@@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)O)CO</smiles> <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO)O)CO)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O[C@@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)O)CO</smiles> is A branched oligosaccharide comprising eleven D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue. It is also related to or classified as oligosaccharide  .


The molecule <smiles>C1=CC(=C(C=C1Cl)O)N</smiles> is phenol carrying amino and chloro substituents at positions 2 and 5 respectively. It is part of the degradation pathway of 4-chloronitrobenzene, CHEBI:34399. It is a member of phenols, a primary amino compound and a member of monochlorobenzenes.


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid, 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 (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl derivative  . It is also related to or classified as docosapentaenoate  .


The molecule <smiles>C(=N)(N)N</smiles> is an aminocarboxamidine, the parent compound of the guanidines. It is a one-carbon compound, a member of guanidines and a carboxamidine. It is a conjugate base of a guanidinium.


The molecule <smiles>CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)[O-])[O-])[O-]</smiles> is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrioxamine B It has a role as a siderophore. It is a conjugate base of a desferrioxamine B.


The molecule <smiles>O=C(NCCC1=CC=C(O)C=C1)CCC2=CC(OC)=C(O)C=C2</smiles> <smiles>O=C(NCCC1=CC=C(O)C=C1)CCC2=CC(OC)=C(O)C=C2</smiles> is N-Dihydroferuloyltyramine. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)C3N([C@@H]4O[C@@H]([C@H](C4)O)CO)C(N=C(C3N)N)=O)CO)O</smiles> <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)C3N([C@@H]4O[C@@H]([C@H](C4)O)CO)C(N=C(C3N)N)=O)CO)O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as ring assembly , pyrimidone , aminopyrimidine .


The molecule <smiles>ClC1=C(OC)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@@H]5O[C@@H]([C@@H](OC(=O)N)[C@@H]([C@H]5O)O)CO)=O)OC(=O)C)(O4)C)C)C3)=O)C</smiles> <smiles>ClC1=C(OC)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@@H]5O[C@@H]([C@@H](OC(=O)N)[C@@H]([C@H]5O)O)CO)=O)OC(=O)C)(O4)C)C)C3)=O)C</smiles> is N-(4-O-carbamoyl-beta-D-glucopyranosyl)-N-demethylansamitocin P. It is also related to or classified as O-acyl carbohydrate , fatty acid derivative .


The molecule <smiles>COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C</smiles> <smiles>COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C</smiles> is A heavily substituted carbohydrazide that is an antiretroviral drug of the protease inhibitor (PI) class used to treat infection of human immunodeficiency virus (HIV). It has the role of HIV protease inhibitor . It has the role of antiviral drug . It is also related to or classified as carbohydrazide  .


The molecule <smiles>CN(C)CC(=O)O</smiles> is an N-methylglycine that is glycine carrying two N-methyl substituents. It has a role as a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a N-methyl-amino acid and a member of N-methylglycines. It is a tautomer of a N,N-dimethylglycine zwitterion.


The molecule <smiles>Nc1c(cc(c2ccccc12)S(O)(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S(O)(=O)=O</smiles> <smiles>Nc1c(cc(c2ccccc12)S(O)(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S(O)(=O)=O</smiles> is 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid). It is a conjugate acid of 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate) . It is also related to or classified as naphthalenesulfonic acid .


The molecule <smiles>O[C@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C(O)=O</smiles> <smiles>O[C@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C(O)=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of galactaric acid. It has the role of human metabolite . It is a conjugate acid of galactarate(2-) . It is also related to or classified as dicarboxylic acid monoanion , galactaric acid anion .


The molecule <smiles>C([C@@H](CCC[C@H](CCC[C@H](CCCC(C)C)C)C)C)(=O)O</smiles> <smiles>C([C@@H](CCC[C@H](CCC[C@H](CCCC(C)C)C)C)C)(=O)O</smiles> is the (2R,6S,10S)-diastereomer of pristanic acid. It is also related to or classified as pristanic acid  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C=CC(=C1)[N+](=O)[O-])OS([O-])(=O)=O</smiles> <smiles>C1=C(C=CC(=C1)[N+](=O)[O-])OS([O-])(=O)=O</smiles> is an aryl sulfate oxoanion resulting from the deprotonation of the sulfooxy group of 4-nitrophenyl hydrogen sulfate. The major microspecies at pH 7.3. Its functional parent is 4-nitrophenol . It is also related to or classified as aryl sulfate oxoanion  .


The molecule <smiles>[O-]C(CCCCC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)OO)=O</smiles> <smiles>[O-]C(CCCCC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)OO)=O</smiles> is A hydroperoxydocosapentaenoate that is the conjugate base of 17-HPDoPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate . It is also related to or classified as hydroperoxydocosapentaenoate .


The molecule <smiles>O=C1OC(=O)C2=C1C(O)C(C=3C(=O)OC(C3CC(C2)C(O)C(O)C/C=C/CO)=O)C(O)CCCCCC</smiles> <smiles>O=C1OC(=O)C2=C1C(O)C(C=3C(=O)OC(C3CC(C2)C(O)C(O)C/C=C/CO)=O)C(O)CCCCCC</smiles> is Ceramidastin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC([O-])=O)[C@@H](O)C1=CC=CC=C1</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC([O-])=O)[C@@H](O)C1=CC=CC=C1</smiles> is an acyl-CoA(4-) that is the pentaanion of (R,S)-[hydroxy(phenyl)methyl]succinyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxy functions. Major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin carrying two alpha-L-rhamnosyl residues at positions O-3 and O-7. It is an alpha-L-rhamnoside, a monosaccharide derivative, a polyphenol, a trihydroxyflavone and a quercetin O-glycoside. It is a conjugate acid of a quercetin 3,7-bis-O-alpha-L-rhamnoside(1-).


The molecule <smiles>CC(C)c1cc(O)c(C=O)c2C(=O)C(=O)C(C)=Cc12</smiles> <smiles>CC(C)c1cc(O)c(C=O)c2C(=O)C(=O)C(C)=Cc12</smiles> is Hibiscoquinone A.  It is also related to or classified as aldehyde  . It is also related to or classified as hydroxy-1,2-naphthoquinone , sesquiterpenoid .


The molecule <smiles>[H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC</smiles> <smiles>[H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC</smiles> is A pyridinium cation with a 3-(triethylammonio)propyl substituent at the 1-position and a 4-(dibutylamino)styryl substituent at the 4-position. It has the role of fluorochrome . It is also related to or classified as tertiary amine  . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as pyridinium ion .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC)O)O</smiles> is a 2-monolysocardiolipin in which all three phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a trioleoyl 2-monolysocardiolipin(2-).


The molecule <smiles>CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C)N(CC(=O)O)CC(=O)O</smiles> is a polyamino carboxylic acid, the structure of which is that of BAPTA carrying methyl substituents at C-5 and C-5'. It has a role as a chelator. It derives from a BAPTA.


The molecule <smiles>C[N+]1(C)CCCCC1C([O-])=O</smiles> <smiles>C[N+]1(C)CCCCC1C([O-])=O</smiles> is an ammonium betaine that is pipecolic acid zwitterion with methyl groups substituted for the two hydrogens at the nitrogen. It is found in in fruits, seeds, and leaves of orange, lemon, and bergamot. It has the role of plant metabolite . It is also related to or classified as ammonium betaine .


The molecule <smiles>C12=C(C(C=C(O1)CCC3=CC=CC=C3)=O)C=CC=C2</smiles> <smiles>C12=C(C(C=C(O1)CCC3=CC=CC=C3)=O)C=CC=C2</smiles> is A member of the class of chromones that is chromone which is substituted by a 2-phenylethyl group at position 2. It is found in agarwood, a fragrant resinous heartwood obtained from certain trees in the genus Aquilaria. It has the role of plant metabolite . Its functional parent is chromone . It is also related to or classified as benzenes , chromones .


The molecule <smiles>Nc1ccc2c(O)c(O)ccc2c1</smiles> <smiles>Nc1ccc2c(O)c(O)ccc2c1</smiles> is A naphthalenediol where the two hydroxy groups are located at the 1- and 2-positions together with an additional amino group at the 6-position. Its functional parent is naphthalene-1,2-diol . It is also related to or classified as naphthalenediols , aminonaphthalene .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC/C=C/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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA(4-).


The molecule <smiles>C([H])(=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> <smiles>C([H])(=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> is an arabinuronic acid having D-configuration. It is also related to or classified as arabinuronic acid .


The molecule <smiles>OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O</smiles> <smiles>OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O</smiles> is the (R)-enantiomer of homocitric acid. It is a conjugate acid of (2R)-homocitrate(3-) . It is also related to or classified as homocitric acid  .


The molecule <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@H](O)[C@@H](O)[C@H](O6)CSC)O)O)O)CO)CO[C@H]7O[C@@H]([C@H]([C@@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)O)CO</smiles> <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@H](O)[C@@H](O)[C@H](O6)CSC)O)O)O)CO)CO[C@H]7O[C@@H]([C@H]([C@@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)O)CO</smiles> is A branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue. It is also related to or classified as octasaccharide derivative .


The molecule <smiles>CC1C23C4=C([C@@](C(=N4)/C=C\\5/C(=C(C(=N5)/C=C\\6/[C@H]([C@](C(=N6)/C=C(\\[N-]2)/[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O.[Co]</smiles> is a cobalt-corrinoid heptacarboxylic acid that is produced by Salmonella typhimurium. It has a role as a bacterial metabolite. It is a metalloporphyrin and a cobalt-corrinoid heptacarboxylic acid. It is a conjugate acid of a cobalt(II)-factor IV(6-).