The molecule <smiles>O([C@H]1[C@@H](O[C@@H](O)[C@@H]1O)[C@H](O)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@@H](O[C@@H](O)[C@@H]1O)[C@H](O)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A galactotriose that is beta-D-galactofuranose in which the hydroxy groups at positions 3 and 6 have been glycosylated by beta-D-galatopyranosyl residues. It is also related to or classified as galactotriose .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O</smiles> is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a phosphatidylinositol 34:0(1-). It is a conjugate base of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol.


The molecule <smiles>Cn1cnc2n(C)c(=O)n(C)c(=N)c12</smiles> <smiles>Cn1cnc2n(C)c(=O)n(C)c(=N)c12</smiles> is 1,3,7-trimethylisoguanine. It has the role of metabolite . It is also related to or classified as oxopurine .


The molecule <smiles>CC(=CC[C@@H]1C[C@@]2(C(=O)/C(=C(/C3=CC(=C(C=C3)O)O)\\O)/C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@@H](CC=C(C)C)C(=C)C)C</smiles> is a member of the class of benzophenones isolated from the stem bark of Allanblackia stuhlmannii and has been shown to exhibit antileishmanial and anticholinesterase activity. It has a role as a metabolite, an apoptosis inducer, an antileishmanial agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a member of benzophenones, a polyphenol and a bridged compound.


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,9S,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>CCCCC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\CCCC(=O)[O-])OO</smiles> is conjugate base of 8(R)-HPETE arising from deprotonation of the carboxylic acid function. It is a HPETE anion and an 8-HPETE(1-). It is a conjugate base of an 8(R)-HPETE. It is an enantiomer of an 8(S)-HPETE(1-).


The molecule <smiles>[H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O</smiles> <smiles>[H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O</smiles> is an anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine units at either end. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as cyanine dye .


The molecule <smiles>COc1cc(O)ccc1[C@@H]1CC(=O)c2c(OC)cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O1</smiles> <smiles>COc1cc(O)ccc1[C@@H]1CC(=O)c2c(OC)cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O1</smiles> is A dimethoxyflavanone that is (2S)-(-)-kurarinone in which the hydroxy group at position 2' is replaced by a methoxy group. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is (2S)-(-)-kurarinone . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as dimethoxyflavanone , dihydroxyflavanone .


The molecule <smiles>CC1(CC(C(=O)O1)CCCl)C</smiles> is a butan-4-olide having a 2-chloroethyl group at the 3-position and two methyl substituents at the 5-position. It is an organochlorine compound and a butan-4-olide.


The molecule <smiles>Cn1cnc2n(C)c(=O)nc(N)c12</smiles> <smiles>Cn1cnc2n(C)c(=O)nc(N)c12</smiles> is 3,7-dimethylisoguanine. It has the role of metabolite . It is also related to or classified as oxopurine .


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)C3=CC=CC=C3</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)C3=CC=CC=C3</smiles> is N-[[(3R,9S,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-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-leucine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-leucine(1-). It is a conjugate base of a N-oleoyl-L-leucine.


The molecule <smiles>CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O</smiles> is a member of the class of coumarins that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenyl-3-oxo-1-butyl group. It is a methyl ketone and a hydroxycoumarin.


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 4-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1O</smiles> <smiles>COc1cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1O</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7, 2' and 4', a lavandulyl group at position 8 and a methoxy group at position 5. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is (2S)-flavanone . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as monomethoxyflavanone , trihydroxyflavanone .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is 2-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCC(=O)C1=C(C(=C(C=C1O)O)Cl)O</smiles> is an aromatic ketone that is phloroglucinol in which two of the hydrogens attached to the benzene ring have been replaced by a chloro and hexanoyl groups. It is an intermediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1) which is a major inducer of stalk cell differentiation. It has a role as a eukaryotic metabolite. It is a benzenetriol, an aromatic ketone and a member of monochlorobenzenes. It is a conjugate acid of a (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-).


The molecule <smiles>Oc1ccc2[nH]c3CNCCc3c2c1</smiles> <smiles>Oc1ccc2[nH]c3CNCCc3c2c1</smiles> is 6-Hydroxytetrahydro-beta-carboline. It has the role of metabolite . It is also related to or classified as beta-carbolines .


The molecule <smiles>C1=CC=C(C(=C1)NS(=O)(=O)C2=CN=C(C=C2)Cl)O</smiles> <smiles>C1=CC=C(C(=C1)NS(=O)(=O)C2=CN=C(C=C2)Cl)O</smiles> is 6-chloro-N-(2-hydroxyphenyl)-3-pyridinesulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as pyridines .


The molecule <smiles>C1=CC(=C(C=C1CC(=O)C(=O)[O-])I)O</smiles> is a phenylpyruvate derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4. It derives from a pyruvic acid. It is a conjugate base of a 4-hydroxy-3-iodophenylpyruvic acid.


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-mannopyranoside. It is also related to or classified as glycosylmannose .


The molecule <smiles>CC[C@@H](C)[C@H](N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)COC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> <smiles>CC[C@@H](C)[C@H](N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)COC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is A polypeptide isolated from a marine sponge Theonella sp. and has been found to inhibit the growth of P388 murine leukemia cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as polypeptide  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[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)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10S)-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]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=C(C(=CC1=O)O)O)C(=O)O</smiles> is a derivative of cyclohepta-1,3,5-triene having a carboxy group at position 1, an oxo group at position 5 and hydroxy groups at positions 3 and 6. It is a conjugate acid of a stipitatate(2-) and a stipitatate(1-). It derives from a hydride of a cyclohepta-1,3,5-triene.


The molecule <smiles>[C@@H]([C@H](C(O)=O)O)(C(O)=O)O.O(CC(CNC(C)C)O)C1=CC=C(C=C1)CCOC.O(CC(CNC(C)C)O)C1=CC=C(C=C1)CCOC</smiles> <smiles>[C@@H]([C@H](C(O)=O)O)(C(O)=O)O.O(CC(CNC(C)C)O)C1=CC=C(C=C1)CCOC.O(CC(CNC(C)C)O)C1=CC=C(C=C1)CCOC</smiles> is Metoprolol tartrate. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])O)O</smiles> is a ketoaldonate that is the conjugate base of N-acetylneuraminic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a N-acetylneuraminic acid.


The molecule <smiles>CC1=CC=CC=C1OCC2=CC=CC=C2/C(=N\\OC)/C(=O)OC</smiles> is a carboxylic ester that is the methyl ester of (2E)-(methoxyimino){2-[(2-methylphenoxy)methyl]phenyl}acetic acid. A fungicide for the control of scab on apples and pears and other fungal diseases on a wide range of crops. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an oxime O-ether, an aromatic ether, a methyl ester and a methoxyiminoacetate strobilurin antifungal agent.


The molecule <smiles>[H][C@@]12C[C@]3(O)O[C@@]1(CCCC2(C)C)CC1=C3C(=O)C(C(C)C)=C(OC)C1=O</smiles> <smiles>[H][C@@]12C[C@]3(O)O[C@@]1(CCCC2(C)C)CC1=C3C(=O)C(C(C)C)=C(OC)C1=O</smiles> is A tetracyclic diterpenoid isolated from Dracocephalum komarovii and has been shown to exhibit trypanocidal activity. It has the role of metabolite . It has the role of trypanocidal drug .   It is also related to or classified as lactol  . It is also related to or classified as p-quinones , bridged compound , tetracyclic diterpenoid .


The molecule <smiles>CC1=CC(=C(C(=C1)C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C</smiles> is a butenolide that is but-2-en-4-olide bearing a 2,4,6-trimethylphenyl group at position 3, a 3,3-dimethylbutyryloxy group at position 4 and a spiro-fused cyclopentyl ring at position 5. It has a role as an insecticide. It derives from a 1,3,5-trimethylbenzene and a 3,3-dimethylbutyric acid.


The molecule <smiles>CNCCc1c[nH]c2cc(Br)ccc12</smiles> <smiles>CNCCc1c[nH]c2cc(Br)ccc12</smiles> is 6-Bromo-N-methyltryptamine. It has the role of metabolite . It is also related to or classified as tryptamines .


The molecule <smiles>CC1=CC=C(O1)C(=O)NC2=NN(C=C2)CC3=CC=C(C=C3)F</smiles> <smiles>CC1=CC=C(O1)C(=O)NC2=NN(C=C2)CC3=CC=C(C=C3)F</smiles> is N-[1-[(4-fluorophenyl)methyl]-3-pyrazolyl]-5-methyl-2-furancarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[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)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,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]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)C1=C(C(=NC(=N1)C2CC2)N)Cl</smiles> is a pyrimidinecarboxylate ester that is the methyl ester of aminocyclopyrachlor. It has a role as a herbicide and a synthetic auxin. It is a pyrimidinecarboxylate ester, a primary amino compound, an organochlorine pesticide and a methyl ester. It derives from an aminocyclopyrachlor.


The molecule <smiles>C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)[O-])O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 9-riburonosylhypoxanthine; major species at pH 7.3. It is a conjugate base of a 9-riburonosylhypoxanthine.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12C[C@H](C[C@@]3(O)NCCc4cc(O)c(OC)cc34)[C@@H](CC)CN1CCc1cc(O)c(OC)cc21</smiles> <smiles>[H][C@@]12C[C@H](C[C@@]3(O)NCCc4cc(O)c(OC)cc34)[C@@H](CC)CN1CCc1cc(O)c(OC)cc21</smiles> is an isoquinoline alkaloid that is emetan substituted by methoxy groups at positions 7' and 11 and hydroxy groups at positions 1', 6' and 10'. Isolated from Psychotria klugii, it exhibits antileishmanial and antiplasmodial activities. It has the role of metabolite . It has the role of antiplasmodial drug . It has the role of antileishmanial agent .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as isoquinoline alkaloid , isoquinolinol , pyridoisoquinoline .


The molecule <smiles>C[C@H](C(=O)[O-])OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl.[Na+]</smiles> is a sodium salt resulting from the formal reaction of haloxyfop-P with 1 mol eq. of sodium hydride. It contains a haloxyfop-P(1-). It is an enantiomer of a (S)-haloxyfop-sodium.


The molecule <smiles>CNCCc1ccc(O)c(Br)c1</smiles> <smiles>CNCCc1ccc(O)c(Br)c1</smiles> is 3-Bromo-N-methyltyramine. It has the role of metabolite . It is also related to or classified as primary amine  .


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CC2=CNC3=CC=CC=C32)N)C(=O)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-proline. It derives from a L-tryptophan and a L-proline.


The molecule <smiles>C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=NC3=C2N=C(NC3=O)N</smiles> is guanine substituted at the 9 position by a 4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl group. A synthetic analogue of 2'-deoxyguanosine, it is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. Entecavir is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. It is used for the treatment of chronic hepatitis B. It has a role as an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an antiviral drug. It is a member of 2-aminopurines, an oxopurine, a primary alcohol and a secondary alcohol.


The molecule <smiles>C[C@@H](CCO)CCC=C(C)C</smiles> <smiles>C[C@@H](CCO)CCC=C(C)C</smiles> is A citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3R-enantiomer). It is also related to or classified as citronellol  .


The molecule <smiles>[H][C@]1(OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(N)c2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC</smiles> <smiles>[H][C@]1(OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(N)c2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC</smiles> is an 18-membered cyclodepsipeptide having a 3-amino-2-hydroxybenzoyl group attached to the amino terminus. It is isolated from an Alaskan Kitasatospora sp. and exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as phenols  . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as primary arylamine  . It is also related to or classified as benzamides .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=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/CCCCCCCCCCCCC)O</smiles> is a N-acyl-beta-D-galactosylsphingosine in which the acyl group specified is hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid.


The molecule <smiles>CNCCc1c(Br)[nH]c2ccccc12</smiles> <smiles>CNCCc1c(Br)[nH]c2ccccc12</smiles> is 2-Bromo-N-methyltryptamine. It has the role of metabolite . It is also related to or classified as tryptamines .


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


The molecule <smiles>CCOC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C</smiles> is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of (2S,3S)-3-(ethoxycarbonyl)oxirane-2-carboxylic acid with the amino group of N-(3-methylbutyl)-L-leucinamide. It has a role as a cathepsin B inhibitor and an anticoronaviral agent. It is a L-leucine derivative, a monocarboxylic acid amide, an epoxide and an ethyl ester.


The molecule <smiles>CC(=O)C[C@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-]</smiles> is an organic anion that is the conjugate base of (R)-warfarin, obtained by deprotonation of the hydroxy group. It is a conjugate base of a (R)-warfarin. It is an enantiomer of a (S)-warfarin(1-).


The molecule <smiles>[H][C@@]1(C[C@H](O)[C@H](O)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1(O)[C@]2([H])C[C@@H](OC(=O)\C=C\c2ccccc2)[C@]2(C)[C@@](O)(CC[C@]12O)C(C)=O</smiles> <smiles>[H][C@@]1(C[C@H](O)[C@H](O)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1(O)[C@]2([H])C[C@@H](OC(=O)\C=C\c2ccccc2)[C@]2(C)[C@@](O)(CC[C@]12O)C(C)=O</smiles> is A steroid glycoside isolated from the roots of Cynanchum auriculatum and has been shown to exhibit cytotoxicity against human tumour cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as deoxy hexoside , cinnamate ester , steroid ester , methyl ketone , steroid saponin .


The molecule <smiles>C(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])[NH3+]</smiles> is dizwitterionic form of serine phosphoethanolamine having anionic carboxy and phosphate groups and both amino groups protonated. It is a tautomer of a serine phosphoethanolamine.


The molecule <smiles>[H][C@@]12CC[C@](C)([N+]#[C-])[C@]3([H])CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)CC(C)(C)[N+]#[C-])[C@]23[H]</smiles> <smiles>[H][C@@]12CC[C@](C)([N+]#[C-])[C@]3([H])CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)CC(C)(C)[N+]#[C-])[C@]23[H]</smiles> is (1S,3aR,3a1S,4S,6S,6aS,9aR)-1-isocyano-6-(2-isocyano-2-methylpropyl)-1,4-dimethyl-7-methylenedodecahydro-1H-phenalene. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/C(=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C</smiles> is an (S)-2-trans-abscisic acid D-glucopyranosyl ester derived from beta-D-glucopyranose. It derives from a (S)-2-trans-abscisic acid and a beta-D-glucose.


The molecule <smiles>CCC1=CN=C(S1)N2[C@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C#CC(C)C)CO</smiles> <smiles>CCC1=CN=C(S1)N2[C@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C#CC(C)C)CO</smiles> is (2S,3S,4R)-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]1(C[C@H](OC)[C@H](O[C@@]2([H])C[C@H](OC)[C@H](O)[C@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1(O)[C@]2([H])C[C@@H](OC(=O)\C=C\c2ccccc2)[C@]2(C)[C@@](O)(CC[C@]12O)C(C)=O</smiles> <smiles>[H][C@@]1(C[C@H](OC)[C@H](O[C@@]2([H])C[C@H](OC)[C@H](O)[C@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1(O)[C@]2([H])C[C@@H](OC(=O)\C=C\c2ccccc2)[C@]2(C)[C@@](O)(CC[C@]12O)C(C)=O</smiles> is A steroid glycoside isolated from the roots of Cynanchum auriculatum and has been shown to exhibit cytotoxicity against human tumour cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as cinnamate ester , steroid ester , methyl ketone , steroid saponin , deoxy oligosaccharide derivative .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4R,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CCCC(C)CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated. It has a role as a bacterial metabolite. It derives from a menaquinone-9.


The molecule <smiles>[H][C@@]12CC[C@H](C)[C@]3(CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)CC(C)(C)[N+]#[C-])[C@]23[H])[N+]#[C-]</smiles> <smiles>[H][C@@]12CC[C@H](C)[C@]3(CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)CC(C)(C)[N+]#[C-])[C@]23[H])[N+]#[C-]</smiles> is (1S,3aR,4S,6S,6aS,9aS,9bS)-9a-isocyano-6-(2-isocyano-2-methylpropyl)-1,4-dimethyl-7-methylidene-2,3,3a,4,5,6,6a,8,9,9b-decahydro-1H-phenalene. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC/C=C\\CCCCCCCCCCCC(=O)O</smiles> is an octadecenoic acid with a cis-double bond at position C-13. It is a conjugate acid of a (13Z)-octadecenoate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC(=O)C)O)CO)CO)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[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O</smiles> is a branched amino hexasaccharide consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Man residue attached via an alpha-(1->3)-linkage. It is an amino hexasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CNC(=O)CSP(=S)(OC)OC</smiles> is a monocarboxylic acid amide that is N-methylacetamide in which one of the hydrogens of the methyl group attached to the carbonyl moiety is replaced by a (dimethoxyphosphorothioyl)sulfanediyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an acaricide, an EC 3.1.1.8 (cholinesterase) inhibitor, an insecticide, a xenobiotic and an environmental contaminant. It is an organic thiophosphate and a monocarboxylic acid amide. It derives from a N-methyl-2-sulfanylacetamide.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3R,9S,10S)-9-[[benzoyl(methyl)amino]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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)CC)C(=O)N(C)[C@@H](Cc1ccc(OC)c(Br)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N2</smiles> <smiles>[H][C@@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)CC)C(=O)N(C)[C@@H](Cc1ccc(OC)c(Br)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N2</smiles> is A 19-membered cyclodepsipeptide isolated from Floridian marine cyanobacterium Lyngbya sp. It exhibits inhibitory activity towards the enzyme trypsin. It has the role of metabolite . It has the role of serine protease inhibitor . It has the role of EC 3.4.21.4 (trypsin) inhibitor . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as organobromine compound  . It is also related to or classified as macrocycle  .


The molecule <smiles>[H+].COC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])N</smiles> is an organic cation that is the conjugate acid of N(gamma)-nitro-L-arginine methyl ester It is a conjugate acid of a N(gamma)-nitro-L-arginine methyl ester.


The molecule <smiles>[H][C@@]12CC[C@](C)([N+]#[C-])[C@]3([H])CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)CC(C)=C)[C@]23[H]</smiles> <smiles>[H][C@@]12CC[C@](C)([N+]#[C-])[C@]3([H])CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)CC(C)=C)[C@]23[H]</smiles> is (1S,3S,3aR,6S,6aR,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-2-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene. It has the role of metabolite . It is also related to or classified as diterpenoid  .


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


The molecule <smiles>CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6 and a methyl group at position 8. It has been isolated from Wardomyces anomalus. It has a role as an antimalarial and a fungal metabolite. It is a member of xanthones and a polyphenol.


The molecule <smiles>CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2[C@H](O)CC[C@H](NC1=O)C2=O)C(C)C</smiles> <smiles>CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2[C@H](O)CC[C@H](NC1=O)C2=O)C(C)C</smiles> is A 19-membered cyclodepsipeptide isolated from Floridian marine cyanobacterium Lyngbya sp. It exhibits inhibitory activity towards the enzymes elastase and chymotrypsin. It has the role of metabolite . It has the role of serine protease inhibitor . It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as macrocycle  .


The molecule <smiles>C(CCCCCCC/C=C\CCCCCC)(=O)N</smiles> <smiles>C(CCCCCCC/C=C\CCCCCC)(=O)N</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of (9Z)-hexadecenoic acid with ammonia. It has the role of fungal metabolite . It has the role of human metabolite . Its functional parent is palmitoleic acid . It is also related to or classified as primary fatty amide  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O</smiles> is a glycosylglucose consisting of beta-D-xylopyranose and D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-glucopyranose and a beta-D-xylose.


The molecule <smiles>[H][C@@]12CC[C@](C)([N+]#[C-])[C@]3([H])CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)C=C(C)C)[C@]23[H]</smiles> <smiles>[H][C@@]12CC[C@](C)([N+]#[C-])[C@]3([H])CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)C=C(C)C)[C@]23[H]</smiles> is (1S,3S,3aR,6S,6aR,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC=C(C=C2)OC</smiles> <smiles>CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC=C(C=C2)OC</smiles> is 2-[1-[[[(4-methoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid propan-2-yl ester.  It is also related to or classified as isopropyl ester  . It is also related to or classified as piperazines .


The molecule <smiles>C(C(=O)C(=O)[O-])Br</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-bromopyruvic acid, arising from deprotonation of the carboxy group. It derives from a pyruvate. It is a conjugate base of a 3-bromopyruvic acid.


The molecule <smiles>COc1ccc(CC(O)C(OC(C)=O)C(O)CO)cc1</smiles> <smiles>COc1ccc(CC(O)C(OC(C)=O)C(O)CO)cc1</smiles> is A  pentitol derivative that is 3-O-acetyl-1-deoxypentitol substituted by a 4-methoxyphenyl group at position 1. Isolated from the fermentation broth of Pseudomonas fluorescens and Pseudomonas putida, it exhibits anti-HSV-1 activity. It has the role of metabolite . It has the role of anti-HSV-1 agent .   It is also related to or classified as acetate ester  . It is also related to or classified as monomethoxybenzene , triol , pentitol derivative .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> is N-[(4S,7R,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOP(=S)(OC1=CN=C(N=C1)C(C)(C)C)OC(C)C</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from a 2-tert-butylpyrimidin-5-ol.


The molecule <smiles>[H][C@@]12C[C@]3(CC[C@@H]1O)C(C)(C)CCC(=O)[C@@]3(C)OO2</smiles> <smiles>[H][C@@]12C[C@]3(CC[C@@H]1O)C(C)(C)CCC(=O)[C@@]3(C)OO2</smiles> is Steperoxide A. It has the role of metabolite . It is also related to or classified as cyclohexanones .


The molecule <smiles>CC1=C(C=CC(=C1)Cl)O[C@@H](C)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (S)-2-(4-chloro-2-methylphenoxy)propanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-mecoprop. It is an enantiomer of a (R)-2-(4-chloro-2-methylphenoxy)propanoate.


The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32.Cl</smiles> is the hydrochloride salt of butenafine. An inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, it is used for treatment of dermatological fungal infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and an antifungal drug. It is a hydrochloride and an ammonium salt. It contains a butenafine.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12O[C@@]1(COC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@]1(O)[C@@H](OC(=O)C(C)C(C)C)C(C)=C[C@@]11[C@H](C)C[C@]3(OC(=O)CCCCCCCCCCC)[C@]([H])([C@@]2([H])C1=O)C3(C)C</smiles> <smiles>[H][C@]12O[C@@]1(COC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@]1(O)[C@@H](OC(=O)C(C)C(C)C)C(C)=C[C@@]11[C@H](C)C[C@]3(OC(=O)CCCCCCCCCCC)[C@]([H])([C@@]2([H])C1=O)C3(C)C</smiles> is A tetracyclic diterpenoid that is 6,7-epoxy-13-hydroxyingenol in which the hydroxy groups at positions 3, 13 and 20 are esterified by 2,3-dimethylbutyric acid, lauric acid and palmitic acid. Isolated from the roots of Euphorbia kansui, it exhibits anti-cancerous activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is hexadecanoic acid . Its functional parent is dodecanoic acid . Its functional parent is 2,3-dimethylbutyric acid . Its functional parent is ingenol .   It is also related to or classified as dodecanoate ester  . It is also related to or classified as fatty acid ester  . It is also related to or classified as cyclic terpene ketone , tetracyclic diterpenoid .


The molecule <smiles>C(CCCCCCC/C=C\CCCC)(=O)N</smiles> <smiles>C(CCCCCCC/C=C\CCCC)(=O)N</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of myristoleic acid with ammonia. Its functional parent is myristoleic acid . It is also related to or classified as primary fatty amide  .


The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of etiocholanolone 3-glucuronide. It has a role as a human blood serum metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of an etiocholanolone 3-glucuronide.


The molecule <smiles>CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@]3(O)CO</smiles> <smiles>CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@]3(O)CO</smiles> is Merulin D. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@@H]5O)(C)C(=O)O)C)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an oleanane.


The molecule <smiles>C[C@H]1C[C@H](C(=O)/C=C/[C@]([C@H](OC(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)[C@@H](C)O)(C)O)C</smiles> is an organic cation that is the conjugate acid of novamethymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a novamethymycin.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)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)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-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>[H][C@]12C=C(COC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@]3(O)[C@@H](OC(=O)C(C)C(C)C)C(C)=C[C@]3([C@H](C)C[C@]3(OC(=O)CCCCCCCCCCC)[C@@]1([H])C3(C)C)C2=O</smiles> <smiles>[H][C@]12C=C(COC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@]3(O)[C@@H](OC(=O)C(C)C(C)C)C(C)=C[C@]3([C@H](C)C[C@]3(OC(=O)CCCCCCCCCCC)[C@@]1([H])C3(C)C)C2=O</smiles> is A tetracyclic diterpenoid that is 13-hydroxyingenol in which the hydroxy groups at positions 3, 13 and 20 are esterified by 2,3-dimethylbutyric acid, lauric acid and palmitic acid. Isolated from the roots of Euphorbia kansui, it exhibits anti-cancerous activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is hexadecanoic acid . Its functional parent is dodecanoic acid . Its functional parent is 2,3-dimethylbutyric acid . Its functional parent is ingenol .   It is also related to or classified as dodecanoate ester  . It is also related to or classified as fatty acid ester  . It is also related to or classified as cyclic terpene ketone , tetracyclic diterpenoid .


The molecule <smiles>OC(=O)\C=C/C(Cl)=C\C(O)=O</smiles> <smiles>OC(=O)\C=C/C(Cl)=C\C(O)=O</smiles> is A 3-chloromuconic acid that is cis,cis-muconic acid substituted by a chloro substituent at position 3. Its functional parent is cis,cis-muconic acid . It is a conjugate acid of 3-chloro-cis,cis-muconate(2-) . It is also related to or classified as 3-chloromuconic acid  .


The molecule <smiles>C([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N)C(=O)O</smiles> is a dipeptide formed from two L-aspartic acid units. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-aspartic acid.


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


The molecule <smiles>C[C@H](CCC(=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]5[C@H]([C@H]([C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is a member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of beta-muricholic acid. It derives from a beta-muricholic acid. It is a conjugate acid of a beta-muricholoyl-CoA(4-).


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O)[C@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O)[C@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino tetrasaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-alpha-D-glucopyranosyl, beta-D-galactopyranosyl and alpha-D-glucopyranose residues joined in sequence by (1->4), (1->3) and (1->4) glycosidic linkages. It is also related to or classified as acetamides , amino tetrasaccharide .


The molecule <smiles>CC(C\C=C\C=C/CCC(=C)CC(C)C\C(C)=C\C(O)=O)CC(=O)CC(O)CNC(=O)CC(C)OC(N)=O</smiles> <smiles>CC(C\C=C\C=C/CCC(=C)CC(C)C\C(C)=C\C(O)=O)CC(=O)CC(O)CNC(=O)CC(C)OC(N)=O</smiles> is A fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of bacterial metabolite .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as carbamate ester , monocarboxylic acid , fatty acid derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[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)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)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)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GD3 (d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and a ganglioside GD3(2-). It is a conjugate base of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0).


The molecule <smiles>[H][C@@]12C[C@]3(CC[C@]1(O)CO)C(C)(C)C=CC(=O)[C@@]3(C)OO2</smiles> <smiles>[H][C@@]12C[C@]3(CC[C@]1(O)CO)C(C)(C)C=CC(=O)[C@@]3(C)OO2</smiles> is Merulin C, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC(=O)C1=CC2=C(N1CC(=O)NCC3=CC=C(C=C3)F)C=C(S2)C</smiles> <smiles>CCOC(=O)C1=CC2=C(N1CC(=O)NCC3=CC=C(C=C3)F)C=C(S2)C</smiles> is 4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methyl-5-thieno[3,2-b]pyrrolecarboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-acyllysophosphatidylethanolamine(1-) in which both the N- and O-acyl group are specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N,1-dioleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CC(C\C=C\C=C\CCC(=C)CC(C)C\C(C)=C\C(O)=O)CC(=O)CC(O)CNC(=O)C(C)C(C)OC(N)=O</smiles> <smiles>CC(C\C=C\C=C\CCC(=C)CC(C)C\C(C)=C\C(O)=O)CC(=O)CC(O)CNC(=O)C(C)C(C)OC(N)=O</smiles> is A fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of bacterial metabolite . It is also related to or classified as secondary carboxamide  . It is also related to or classified as carbamate ester , fatty acid derivative , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>O=C(N)CCCC/C=C\CCCCCCCCCCC</smiles> <smiles>O=C(N)CCCC/C=C\CCCCCCCCCCC</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of petroselinic acid with ammonia. Its functional parent is petroselinic acid . It is also related to or classified as primary fatty amide  .


The molecule <smiles>C1=CC(=CC=C1SCC(=O)C(=O)O)Br</smiles> is a 2-oxo monocarboxylic acid comprising pyruvic acid having a 4-bromophenylsulfanyl group attached at the 3-position. It is a 2-oxo monocarboxylic acid, an aryl sulfide and an organobromine compound. It derives from a pyruvic acid and a bromobenzene. It is a conjugate acid of a (4-bromophenylsulfanyl)pyruvate.


The molecule <smiles>CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@@]3(O)CO</smiles> <smiles>CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@@]3(O)CO</smiles> is Merulin B, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C[C@H](CCCCCC[C@H](CC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (10R)-10-hydroxyundecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a medium-chain fatty acid and a dihydroxy monocarboxylic acid. It derives from a (10R)-10-hydroxyundecanoic acid.


The molecule <smiles>C[C@@H](C[C@@H](CC(=O)O)N)N</smiles> is a chiral diamino acid consisting of hexanoic acid having amino substituents at the 3- and 5-positions and (S,S)-configuration. It is a beta-amino acid and a diamino acid. It derives from a hexanoic acid. It is a conjugate base of a (3S,5S)-3,5-diammoniohexanoate. It is a conjugate acid of a (3S,5S)-3,5-diaminohexanoate.


The molecule <smiles>CC(C\C=C\C=C/CCC(=C)CC(C)C\C(C)=C\C(O)=O)CC(=O)CC(O)CNC(=O)C(C)C(C)OC(N)=O</smiles> <smiles>CC(C\C=C\C=C/CCC(=C)CC(C)C\C(C)=C\C(O)=O)CC(=O)CC(O)CNC(=O)C(C)C(C)OC(N)=O</smiles> is A  fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of bacterial metabolite .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as carbamate ester , monocarboxylic acid , fatty acid derivative .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O</smiles> is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 8. It has a role as an apoptosis inducer and a plant metabolite.


The molecule <smiles>CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@H]3O</smiles> <smiles>CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@H]3O</smiles> is Merulin A, (rel)-. It has the role of metabolite . It is also related to or classified as cyclohexanones .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-chloro-N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCNC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC(=C4C=CC(=C(C4=O)C)C)NN3</smiles> <smiles>CCNC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC(=C4C=CC(=C(C4=O)C)C)NN3</smiles> is 5-(4,5-dimethyl-6-oxo-1-cyclohexa-2,4-dienylidene)-N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,2-dihydropyrazole-3-carboxamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C=1C(=CC=C(C1)O)[C@@H](C=C)/C=C/C2=CC=C(C=C2)O</smiles> <smiles>C=1C(=CC=C(C1)O)[C@@H](C=C)/C=C/C2=CC=C(C=C2)O</smiles> is A 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene that has 1E,3S configuration. A natural product found in Chamaecyparis obtusa. It has the role of metabolite . It is also related to or classified as 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene  . It is also related to or classified as norlignan .


The molecule <smiles>CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)O</smiles> is a member of the class of hydroxyindoles that is melatonin in which the hydrogen at position 2 of the indole ring has been replaced by a hydroxy group. A predominant hydroxylated melatonin metabolite in plants. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a member of acetamides, a member of tryptamines and a member of hydroxyindoles. It derives from a melatonin.


The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O)c3=O)[C@H](OC(=O)\C=C\c2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O)c3=O)[C@H](OC(=O)\C=C\c2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that consists of kaempferol attached to a 2-E-p-coumaroyl-alpha-L-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. Isolated from the flowers and fruits of Tetrapanax papyriferus, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is trans-4-coumaric acid .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as cinnamate ester , monosaccharide derivative .


The molecule <smiles>C(CCC(=N)N)C[C@@H](C(=O)O)N</smiles> is an alpha-amino acid that is 2,7-diaminoheptanoic acid substituted by a imino group at position 7 (the 2S stereoisomer). It has a role as a hepatotoxic agent and a plant metabolite. It is a carboxamidine and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>[H][C@]12O[C@@]11[C@@](C)(CC[C@]3([H])[C@@]4(C)C=CC(=O)OC(C)(C)[C@]4([H])C[C@@H](OC(C)=O)[C@@]13C)[C@H](OC2=O)c1ccoc1</smiles> <smiles>[H][C@]12O[C@@]11[C@@](C)(CC[C@]3([H])[C@@]4(C)C=CC(=O)OC(C)(C)[C@]4([H])C[C@@H](OC(C)=O)[C@@]13C)[C@H](OC2=O)c1ccoc1</smiles> is 7alpha-Obacunyl acetate. It has the role of metabolite . It is also related to or classified as limonoid .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC</smiles> is a diester resulting from the formal condensation of the carboxy groups of adipic acid with 2-ethylhexan-1-ol. It is used as a plasticiser in the preparation of various polymers. It has a role as a plasticiser. It is a diester, a carboxylic ester and a member of dicarboxylic acids and O-substituted derivatives. It derives from a 2-ethylhexan-1-ol and an adipic acid.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)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 (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA(4-).


The molecule <smiles>CC(C)C[C@@H](C(=O)NCC(=O)NCC(=O)O)N</smiles> is a tripeptide composed of one L-leucine and two glycine residues joined in sequence. It has a role as a metabolite.


The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O)c3=O)[C@H](OC(=O)\C=C\c2ccc(O)cc2)[C@H](OC(=O)\C=C\c2ccc(O)cc2)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O)c3=O)[C@H](OC(=O)\C=C\c2ccc(O)cc2)[C@H](OC(=O)\C=C\c2ccc(O)cc2)[C@H]1O</smiles> is A glycosyloxyflavone that consists of kaempferol attached to a 2,3-di-E-p-coumaroyl-alpha-L-rhamnopyranosyl moiety at position 7. Isolated from the flowers and fruits of  Tetrapanax papyriferus, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is trans-4-coumaric acid .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as cinnamate ester , monosaccharide derivative .


The molecule <smiles>CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6.CC(=O)O</smiles> is an acetate salt obtained by combining the nonapeptide leuprolide with acetic acid. A long lasting GnRH analog, LH-Rh agonist. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has a role as an antineoplastic agent and a gonadotropin releasing hormone agonist. It contains a leuprolide.


The molecule <smiles>COc1cc2n(C)c3c(O)cccc3c(=O)c2c(O)c1OC</smiles> <smiles>COc1cc2n(C)c3c(O)cccc3c(=O)c2c(O)c1OC</smiles> is 1,5-Dihydroxy-2,3-dimethoxy-10-methyl-9-acridone. It has the role of metabolite . Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of (15Z)-tetracosenoic acid with ammonia. Its functional parent is (15Z)-tetracosenoic acid . It is also related to or classified as primary fatty amide  .


The molecule <smiles>C1C=CN(C=C1C(=O)N)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the two diphosphate OH groups of alpha-NADH; major species at pH 7.3. It is a conjugate base of an alpha-NADH.


The molecule <smiles>CC[C@](C)(C(=O)C(=O)[O-])O</smiles> is the conjugate base of (R)-3-hydroxy-3-methyl-2-oxopentanoic acid and R enantiomer of 3-hydroxy-3-methyl-2-oxopentanoate. It is a conjugate base of a (R)-3-hydroxy-3-methyl-2-oxopentanoic acid. It is an enantiomer of a (S)-3-hydroxy-3-methyl-2-oxopentanoate.


The molecule <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@H]1O)Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@H]1O)Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> is A kaempferol O-glucoside that consists of kaempferol attached to a alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl] moiety at position 3 and a beta-D-glucopyranosyl moiety at position 7 via glycosidic linkages. Isolated from Ginkgo biloba and Mentha lavandulacea, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of metabolite . Its functional parent is trans-4-coumaric acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as cinnamate ester , kaempferol O-glucoside .


The molecule <smiles>COC(=O)NC1=NC2=CC=CC=C2N1</smiles> is a member of the class of benzimidazoles that is 2-aminobenzimidazole in which the primary amino group is substituted by a methoxycarbonyl group. A fungicide, carbendazim controls Ascomycetes, Fungi Imperfecti, and Basidiomycetes on a wide variety of crops, including bananas, cereals, cotton, fruits, grapes, mushrooms, ornamentals, peanuts, sugarbeet, soybeans, tobacco, and vegetables. It has a role as an antinematodal drug, a metabolite, a microtubule-destabilising agent and an antifungal agrochemical. It is a carbamate ester, a member of benzimidazoles, a benzimidazole fungicide and a benzimidazolylcarbamate fungicide. It derives from a 2-aminobenzimidazole.


The molecule <smiles>Cn1c2c(O)cccc2c(=O)c2c(O)cc3OC(C)(C)C=Cc3c12</smiles> <smiles>Cn1c2c(O)cccc2c(=O)c2c(O)cc3OC(C)(C)C=Cc3c12</smiles> is 5-Hydroxynoracronycine. It has the role of metabolite . Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>O=C1N(CC(=O)N2[C@@H]1CCC2)CC(=O)C=3OC=CC3</smiles> <smiles>O=C1N(CC(=O)N2[C@@H]1CCC2)CC(=O)C=3OC=CC3</smiles> is (R)-2-(2-(furan-2-yl)-oxoethyl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-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-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O</smiles> is an organic diphosphate formed by condensation between the beta-phospho group of thymidine diphosphate and ethanol. It derives from a dTDP and an ethanol.


The molecule <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@H]1O)Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@H]1O)Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)cc1</smiles> is A glycosyloxyflavone that consists of kaempferol attached to a alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranosyl] moiety at position 3 via a glycosdic linkage. Isolated from the leaves of Ginkgo biloba, it exhibits antioxidant activity. It has the role of antioxidant . It has the role of plant metabolite . Its functional parent is trans-4-coumaric acid .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as cinnamate ester , disaccharide derivative .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)COC)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)COC)C</smiles> is N-[(4R,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOP(=O)(C)SCCN(C(C)C)C(C)C</smiles> is a organic thiophosphate that is the ethyl ester of S-{2-[di(propan-2-yl)amino]ethyl} O hydrogen methylphosphonothioate. A toxic nerve agent used in chemical warfare. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a neurotoxin. It is an organic thiophosphate and a tertiary amino compound.


The molecule <smiles>COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Haploperoside. It has the role of metabolite .  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H](C(=O)O)N)[C@H](C(=O)O)O</smiles> is a 4-hydroxy-L-glutamic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a L-glutamic acid. It is a conjugate acid of an erythro-4-hydroxy-L-glutamate(1-).


The molecule <smiles>[Na+].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C</smiles> <smiles>[Na+].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C</smiles> is sulforhodamine G. It has the role of fluorochrome . It is also related to or classified as xanthene dye , organic sodium salt .


The molecule <smiles>[H][C@@]1(CC=C(C)C(=O)O1)[C@](C)(O)[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)OC(=O)C=C[C@@]44C[C@@]34CC[C@]12C</smiles> <smiles>[H][C@@]1(CC=C(C)C(=O)O1)[C@](C)(O)[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)OC(=O)C=C[C@@]44C[C@@]34CC[C@]12C</smiles> is A pentacyclic triterpenoid isolated from Kadsura philippinensis, and has been shown to exhibit anti-HBV activity. It has the role of metabolite . It has the role of anti-HBV agent . It is also related to or classified as delta-lactone  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as pentacyclic triterpenoid , terpene lactone .


The molecule <smiles>C1[C@H]([C@@H]1[NH3+])C2=CC=CC=C2</smiles> is a primary ammonium ion obtained by protonation of the primary amino function of (1R,2S)-tranylcypromine. It is a conjugate acid of a (1R,2S)-tranylcypromine. It is an enantiomer of a (1S,2R)-tranylcypromine(1+).


The molecule <smiles>C1=2OC(=O)C=CC1=CC(=C(C2)O)CC=C(C)C</smiles> <smiles>C1=2OC(=O)C=CC1=CC(=C(C2)O)CC=C(C)C</smiles> is A hydroxycoumarin that is 7-hydroxycoumarin which is substituted at position 6 by a 3-methylbut-2-en-1-yl group. A natural product found in Citropsis articulata. It has the role of plant metabolite . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>OC(=O)C\C(=C\C(O)=O)C(O)=O</smiles> <smiles>OC(=O)C\C(=C\C(O)=O)C(O)=O</smiles> is the cis-isomer of aconitic acid. It has the role of fundamental metabolite . It is a conjugate acid of cis-aconitate(3-) . It is also related to or classified as aconitic acid  .


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O</smiles> is a C20-gibberellin, initially identified in Gibberella fujikuroi, in which the gibbane skeleton carries 1beta- and 4aalpha-methyl groups, 1alpha- and 10beta-carboxy substituents, and a methylene group at C-8 (all gibbane numberings). It is a C20-gibberellin and a dicarboxylic acid. It is a conjugate acid of a gibberellin A12(2-).


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 5-HEPE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroxy fatty acid anion and a HEPE(1-). It is a conjugate base of a 5-HEPE.


The molecule <smiles>[H][C@@]12CC3=C([C@H](C)[C@]1([H])OC(=O)C(C)=C2)C(=O)C[C@]1(C)[C@@]3([H])C[C@]2(O)C=C3C=CC(=O)OC(C)(C)[C@]3([H])CC[C@@]12[H]</smiles> <smiles>[H][C@@]12CC3=C([C@H](C)[C@]1([H])OC(=O)C(C)=C2)C(=O)C[C@]1(C)[C@@]3([H])C[C@]2(O)C=C3C=CC(=O)OC(C)(C)[C@]3([H])CC[C@@]12[H]</smiles> is A hexacyclic triterpenoid isolated from the leaves and stems of Kadsura longipedunculata and has been found to exhibit cytotoxicity aganist human tumour cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as terpene lactone , hexacyclic triterpenoid .


The molecule <smiles>CC(=O)C1=NC2=C(NCC1)N=C(NC2=O)N</smiles> is a member of the class of pyrimidodiazepine 3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one bearing amino and acetyl substituents at positions 2 and 6 respectively. It has a role as a metabolite. It is a pyrimidodiazepine and a methyl ketone.


The molecule <smiles>C1=2OC(=O)C=CC1=CC(=C(C2)OC)CC=C(C)C</smiles> <smiles>C1=2OC(=O)C=CC1=CC(=C(C2)OC)CC=C(C)C</smiles> is A member of the class of coumarins in which the coumarin ring is substituted at positions 6 and 7 by a 3-methylbut-2-en-1-yl group and a methoxy group, respectively. A natural product found in Citropsis articulata. It has the role of anticoagulant . It has the role of plant metabolite . Its functional parent is 7-demethylsuberosin . It is also related to or classified as coumarins , aromatic ether .


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)CC4=CC=NC=C4</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)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)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>C1C2CC3CC1CC(C2)(C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N</smiles> is a dipeptide formed from L-arginine and L-phenylalaninamide residues in which a hydrogen attached to the nitrogen of the alpha-amino group of the arginine residue has been replaced by a 1-adamantanecarbonyl group. It has been reported to be a potent and selective antagonist of neuropeptide FF (NPFF) receptors, but more recently found to be an agonist at both NPFF1R and the kisspeptin receptor (KISS1R). It has a role as a neuropeptide FF receptor antagonist, a neuropeptide FF receptor agonist and a kisspeptin receptor agonist. It derives from an Arg-Ala.


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


The molecule <smiles>CC(C)CCCCCCCCCCC[C@H]([C@H](CO)N)O</smiles> is a sphingoid that is hexadecasphinganine substituted at position 15 by a methyl group. It is a sphingoid and an aminodiol. It is a conjugate base of a 15-methylhexadecasphinganine(1+).


The molecule <smiles>[H][C@@]12CC3=C([C@H](O)C[C@]4(C)[C@@]3([H])C[C@]3(O)C=C5C=CC(=O)OC(C)(C)[C@]5([H])CC[C@@]43[H])[C@H](C)[C@]1([H])OC(=O)C(C)=C2</smiles> <smiles>[H][C@@]12CC3=C([C@H](O)C[C@]4(C)[C@@]3([H])C[C@]3(O)C=C5C=CC(=O)OC(C)(C)[C@]5([H])CC[C@@]43[H])[C@H](C)[C@]1([H])OC(=O)C(C)=C2</smiles> is A hexacyclic triterpenoid isolated from the leaves and stems of Kadsura longipedunculata and has been found to exhibit cytotoxicity aganist human tumour cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as terpene lactone , hexacyclic triterpenoid .


The molecule <smiles>CC1=NC2=CC=CC=C2O1</smiles> is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a methyl group at position 2. It has a role as a fluorochrome and a flavouring agent. It derives from a hydride of a 1,3-benzoxazole.


The molecule <smiles>CC1(C)Oc2ccc3ccc(=O)oc3c2C=C1</smiles> <smiles>CC1(C)Oc2ccc3ccc(=O)oc3c2C=C1</smiles> is Seselin. It has the role of metabolite . It is also related to or classified as coumarins .


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


The molecule <smiles>C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(N=CN1)C(=O)NC2=CC=C(C=C2)CNC(=O)OC(C)(C)C</smiles> <smiles>C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(N=CN1)C(=O)NC2=CC=C(C=C2)CNC(=O)OC(C)(C)C</smiles> is (2S)-2-[[[4-[[4-[[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]methyl]anilino]-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]propanoic acid tert-butyl ester. It is also related to or classified as tert-butyl ester  . It is also related to or classified as aromatic amide .


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is an ergostanoid that is (5alpha)-ergosta-8,24(28)-diene substituted by a beta-hydroxy group at position 3 and an oxo group at position 7. It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 7-oxo steroid and an ergostanoid. It derives from a hydride of a 5alpha-ergostane.


The molecule <smiles>O=C(N)CCCCC/C=C\CCCCCCCCCC</smiles> <smiles>O=C(N)CCCCC/C=C\CCCCCCCCCC</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of (7Z)-octadecenoic acid with ammonia. It is also related to or classified as primary fatty amide  .


The molecule <smiles>COc1cc2CCCC[C@H](O)CCc3ccc(O)c(c3)-c(c2)c1O</smiles> <smiles>COc1cc2CCCC[C@H](O)CCc3ccc(O)c(c3)-c(c2)c1O</smiles> is A cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as methoxybenzenes , organic molecular entity .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glucosyl phosphate in which a glucosyl residue is linked to a undecaprenyl group via a diphospho group. It is a conjugate acid of an alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate(2-).


The molecule <smiles>COCCc1ccc(OCC(O)CNC(C)C)cc1</smiles> <smiles>COCCc1ccc(OCC(O)CNC(C)C)cc1</smiles> is A propanolamine that is 1-(propan-2-ylamino)propan-2-ol substituted by a  4-(2-methoxyethyl)phenoxy group at position 1. It has the role of geroprotector . It has the role of beta-adrenergic antagonist . It has the role of antihypertensive agent . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as propanolamine  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as aromatic ether , secondary amino compound .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(4S,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C</smiles> is N-[[(3S,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[N+]1=CC=CC=C1/C=N/O</smiles> is a pyridinium ion that is 1-methylpyridinium substituted by a (hydroxyimino)methyl group at position 2. It has a role as a cholinergic drug, a cholinesterase reactivator, an antidote to organophosphate poisoning and an antidote to sarin poisoning.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](CO)O)O)O)[C@H](CO)OP(=O)(O)OCCN)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O</smiles> is a branched amino pentasaccharide and oligosaccharide phosphate comprising an N-acetyl-D-glucosamine residue, two D-glucose residues and two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-6), with linkages as shown. It is an amino pentasaccharide and an oligosaccharide phosphate.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 3-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1ccc2CCC(=O)CCCCc3ccc(Oc1c2)c(OC)c3O</smiles> <smiles>COc1ccc2CCC(=O)CCCCc3ccc(Oc1c2)c(OC)c3O</smiles> is A cyclic ketone isolated from the extract of the seed husks of walnuts  Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of neuroprotective agent . It is also related to or classified as phenols  . It is also related to or classified as cyclic ketone , methoxybenzenes , aromatic ether .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=CC=C1)O</smiles> is a cresol with the methyl substituent at position 3. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite.


The molecule <smiles>[C@H]1(OC=2C=3O[C@H](C(C)(C)O)CC3C=C4C2OC(=O)C=C4)[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)O</smiles> <smiles>[C@H]1(OC=2C=3O[C@H](C(C)(C)O)CC3C=C4C2OC(=O)C=C4)[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)O</smiles> is A monosaccharide derivative that is beta-D-glucopyranose in which the hydroxy group at position 1 is substituted by a [(2S)-2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-9-yl]oxy group. It is a natural product found in several plant species including Ruta graveolens and Citropsis articulata. It has the role of antibacterial agent . It has the role of antiplasmodial drug . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as psoralens , monosaccharide derivative .


The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC7=CNC=N7)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CC(=O)N)N</smiles> is an oligopeptide composed of L-asparagine, L-proline, L-valine, L-valine, L-histidine, L-phenylalanine, L-phenylalanine, L-lysine, L-asparagine, L-isoleucine, L-valine, L-threonine, L-proline, L-arginine, L-threonine, L-proline, L-proline, L-proline and L-serine joined in sequence by peptide linkages.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)O</smiles> is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->6) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCCCC[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at the 12(S)-position. It is a hydroperoxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid and an icosanoid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 12(S)-HPE(5,8,10)TrE(1-).


The molecule <smiles>Oc1cnc2c(O)cccc2c1</smiles> <smiles>Oc1cnc2c(O)cccc2c1</smiles> is A dihydroxyquinoline that is quinoline substituted by hydroxy groups at positions 3 and 8. Isolated from the centipede Scolopendra subspinipes, it exhibits cytotoxic activity against human tumour cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as dihydroxyquinoline , quinoline alkaloid , quinolines .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O)NC</smiles> is a member of the class of prodimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). It is an aromatic ether, a polyphenol, a secondary alcohol, a monosaccharide derivative, a polyketide, a pradimicin and a L-alanine derivative. It derives from a D-alanine.


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1cc(=O)n(C)c2ccccc12</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1cc(=O)n(C)c2ccccc12</smiles> is Katimborine. It has the role of metabolite . It is also related to or classified as quinolines .


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,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H+].[H+].C1CCC(CC1)N2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F</smiles> is an ammonium ion resulting from the addition of two protons to the free base of PF-670462. It is a conjugate acid of a PF-670462 free base.


The molecule <smiles>[H][C@]12CCN3CC[C@@]45C(Nc6cc(OC)c(O)cc46)=C(C[C@@]1(CCO2)[C@]35[H])C(=O)OC</smiles> <smiles>[H][C@]12CCN3CC[C@@]45C(Nc6cc(OC)c(O)cc46)=C(C[C@@]1(CCO2)[C@]35[H])C(=O)OC</smiles> is an indole alkaloid isolated from Tabernaemontana corymbosa, and has been shown to exhibit cytotoxicity against human KB cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , alkaloid ester , indole alkaloid , organic heterohexacyclic compound .


The molecule <smiles>C1=C(N(C(=C1)C=O)CCCCCC(=O)O)CO</smiles> is a pyrrole formed via Maillard reaction of epsilon-aminocaproic acid with glucose. It is a carboxylic acid and a N-substituted pyrraline.


The molecule <smiles>CC1(C)Oc2ccc(CCC(O)=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c2C=C1</smiles> <smiles>CC1(C)Oc2ccc(CCC(O)=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c2C=C1</smiles> is Omubioside. It has the role of metabolite . It is also related to or classified as 1-benzopyran .


The molecule <smiles>CC1=C(C(=C(C(=C1Cl)O)C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O)Cl</smiles> is a member of the class of benzophenones that is sulochrin in which the hydrogens at positions 3 and 5 are substituted by chloro groups. It is isolated from several Aspergillus species. It has a role as an Aspergillus metabolite. It is a member of phenols, a methyl ester, a member of benzophenones, a dichlorobenzene and an aromatic ether. It derives from a sulochrin. It is a conjugate acid of a dihydrogeodin(2-).


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)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=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,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-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[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)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy group of ganglioside GM3 (d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and an alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine(1-). It is a conjugate base of an alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0).


The molecule <smiles>[H][C@]12N3CCC[C@@]1(CC)CC(C(=O)OC)=C1Nc4cc(OC)c(O)cc4[C@]21CC3</smiles> <smiles>[H][C@]12N3CCC[C@@]1(CC)CC(C(=O)OC)=C1Nc4cc(OC)c(O)cc4[C@]21CC3</smiles> is an indole alkaloid that is the 14-15-dihydro derivative of jerantinine A. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is jerantinine A . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , organic heteropentacyclic compound , alkaloid ester , indole alkaloid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> is N-[(4R,7S,8S)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a phosphatidylinositol 34:2(1-). It is a conjugate base of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol.


The molecule <smiles>C[C@@H]1OC2=C(C(=O)C(=N)c3c(O)c(O)cc(C=O)c23)C1(C)C</smiles> <smiles>C[C@@H]1OC2=C(C(=O)C(=N)c3c(O)c(O)cc(C=O)c23)C1(C)C</smiles> is (-)-Cereoaldomine. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an anionic unsymmetrical C7 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as cyanine dye .


The molecule <smiles>C[C@@H](C(=O)N1[C@@H](CN(C1=O)C)C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O</smiles> is a member of the class of imidazolidines that is imidapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of imidapril used to treat hypertension. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a drug metabolite. It is a dipeptide, a member of imidazolidines, a secondary amino compound, a dicarboxylic acid and a N-acylurea. It derives from an imidapril.


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as (9Z)-hexadecenoyl and acetyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C(CCCCCCC(=O)O)O</smiles> is a hydroxyeicosatrienoic acid that consists of 9E,11Z,14Z-eicosatrienoic acid bearing an 8-hydroxy substituent. It has a role as a metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid.


The molecule <smiles>[H][C@@]12O[C@]1([H])[C@@]1(CC)CC(C(=O)OC)=C3Nc4cc(OC)c(O)cc4[C@@]33CCN(C2=O)[C@@]13[H]</smiles> <smiles>[H][C@@]12O[C@]1([H])[C@@]1(CC)CC(C(=O)OC)=C3Nc4cc(OC)c(O)cc4[C@@]33CCN(C2=O)[C@@]13[H]</smiles> is an  indole alkaloid that is jerantinine C substituted by an epoxy group across positions 14 and 15. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is jerantinine C . It is also related to or classified as lactam  . It is also related to or classified as methyl ester  . It is also related to or classified as epoxide  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , alkaloid ester , indole alkaloid , organic heterohexacyclic compound .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is 1-[(4R,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of bkos#9-CoA; major species at pH 7.3. It is a conjugate base of a bkos#9-CoA.


The molecule <smiles>C[C@@H]1OC2=C(C(=O)C(=O)c3cc(O)cc(C)c23)C1(C)C</smiles> <smiles>C[C@@H]1OC2=C(C(=O)C(=O)c3cc(O)cc(C)c23)C1(C)C</smiles> is (-)-Trypethelone. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 1-cyclohexyl-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=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 (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-).


The molecule <smiles>[H][C@@]12N3CC[C@]11C(Nc4cc(OC)c(O)cc14)=C(C[C@]2(CC)C=CC3=O)C(=O)OC</smiles> <smiles>[H][C@@]12N3CC[C@]11C(Nc4cc(OC)c(O)cc14)=C(C[C@]2(CC)C=CC3=O)C(=O)OC</smiles> is an indole alkaloid that is jerantinine A substituted with an oxo group at position 13.  Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is jerantinine A . It is also related to or classified as lactam  . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , organic heteropentacyclic compound , alkaloid ester , indole alkaloid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)[O-])[O-]</smiles> is a cardiolipin 72:8(2-) obtained by deprotonation of the phosphate OH groups of tetralinoleoyl cardiolipin; major species at pH 7.3. It is a conjugate base of a tetralinoleoyl cardiolipin.


The molecule <smiles>C[C@@H]1Oc2c(c(O)c3NC(=O)c4c(O)cc(C)c2c34)C1(C)C</smiles> <smiles>C[C@@H]1Oc2c(c(O)c3NC(=O)c4c(O)cc(C)c2c34)C1(C)C</smiles> is (-)-Cereolactam. It has the role of metabolite . It is also related to or classified as naphthofuran .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=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=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9S,10R)-12-[(2R)-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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)=CCC\C(C)=C/C=O</smiles> <smiles>CC(C)=CCC\C(C)=C/C=O</smiles> is an enal that is 3,7-dimethyloctanal with unsaturation at positions C-2 and C-6. It has been isolated form the essential oils of plant species like lemon. It has the role of apoptosis inducer . It has the role of plant metabolite .  It is also related to or classified as enal  . It is also related to or classified as monoterpenoid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a ceramide phosphoethanolamine (38:2) in which the acyl and the sphingoid base specified is (15Z)-tetracosenoyl and tetradecasphing-4-enine respectively. It is a ceramide phosphoethanolamine (38:2) and a N-acyltetradecasphingosine-1-phosphoethanolamine. It derives from a (15Z)-tetracosenoic acid.


The molecule <smiles>[H][C@]12CN3CC[C@@]45C(Nc6cc(OC)c(O)cc46)=C(C[C@](CC)([C@@]1([H])O2)[C@]35[H])C(=O)OC</smiles> <smiles>[H][C@]12CN3CC[C@@]45C(Nc6cc(OC)c(O)cc46)=C(C[C@](CC)([C@@]1([H])O2)[C@]35[H])C(=O)OC</smiles> is an indole alkaloid that is tabersonine substituted by a hydroxy group at potition 10, a methoxy group at position 11 and an epoxy group across positions 14 and 15. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is tabersonine . It is also related to or classified as methyl ester  . It is also related to or classified as epoxide  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , alkaloid ester , indole alkaloid , organic heterohexacyclic compound .


The molecule <smiles>S(O[C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](OS(O)(=O)=O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4C(O)=O)O)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](OS(O)(=O)=O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4C(O)=O)O)(O)(=O)=O</smiles> is an aminotetrasaccharide consisting of two units of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronic acid joined together by a (1->3') glycosidic linkage. It is also related to or classified as acetamides , oligosaccharide sulfate , amino tetrasaccharide .


The molecule <smiles>C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O</smiles> is a tetrachlorophenol in which the chlorines are located at positions 2, 3, 4, and 5. It has a role as a xenobiotic metabolite.


The molecule <smiles>C[C@@H]1NC(=O)\C(NC1=O)=C\c1c([nH]c2c3C=CC(C)(C)Oc3ccc12)C(C)(C)C=C</smiles> <smiles>C[C@@H]1NC(=O)\C(NC1=O)=C\c1c([nH]c2c3C=CC(C)(C)Oc3ccc12)C(C)(C)C=C</smiles> is Talathermophilins B. It has the role of metabolite . It is also related to or classified as 1-benzopyran .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3</smiles> is 2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .