The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> is A phytosterol consisting of ergostane having double bonds at the 5,6-, 7,8- and 22,23-positions as well as a 3beta-hydroxy group. It has the role of Saccharomyces cerevisiae metabolite . It has the role of fungal metabolite . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as phytosterols , ergostanoid .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CC(=O)C(=O)O</smiles> is a tricarboxylic acid consisting of L-2-amino-6-oxoheptanedioic acid having a succinoyl group attached to the nitrogen. It derives from a pimelic acid. It is a conjugate acid of a L-2-succinylamino-6-oxoheptanedioate(3-).


The molecule <smiles>[O-]C(=O)\C=C/C(=O)NC=O</smiles> <smiles>[O-]C(=O)\C=C/C(=O)NC=O</smiles> is the conjugate base of N-formylmaleamic acid arising from deprotonation of the carboxy group. Its functional parent is maleamate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC1=CN(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@@H](CCO)O)O</smiles> is a pteridine that is lumazine substituted with a 1,4-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.


The molecule <smiles>Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@]1(CCC(=O)O1)[C@@]3(C)O</smiles> <smiles>Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@]1(CCC(=O)O1)[C@@]3(C)O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of cis-heme d hydroxychlorin gamma-spirolactone. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F</smiles> is a C21-steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a 21-hydroxy steroid, a fluorinated steroid, a mineralocorticoid, a 17alpha-hydroxy steroid and an 11beta-hydroxy steroid. It has a role as an adrenergic agent and an anti-inflammatory drug. It derives from a hydride of a pregnane.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\C(=C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\C(=C)C(C)C</smiles> is A 3beta-sterol having double bonds in the 5-, 7- and 22-positions and a methylene group at position 24. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)O[C@@H]3CO[C@@H](OC[C@H]4O[C@@H](O[C@H](C#N)c5ccccc5)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)O[C@@H]3CO[C@@H](OC[C@H]4O[C@@H](O[C@H](C#N)c5ccccc5)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an anthemis glycoside that is found in the cyanogenic achenes of Anthemis altissima. Its functional parent is trans-cinnamic acid . It is also related to or classified as nitrile  . It is also related to or classified as anthemis glycoside , O-acyl carbohydrate , disaccharide derivative .


The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)CO)O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5O)CO)O)O)O)O)O</smiles> is a branched pentasaccharide comprised of an alpha-D-glucosyl-(1->4)-beta-D-glucosyl-(1->4)-alpha-D-mannosyl-(1->2)-alpha-D-mannose tetrasaccharide chain, on to the non-reducing mannosyl residue of which is attached an abequosyl residue via a (1->3) linkage.


The molecule <smiles>C1CC1CC(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F</smiles> <smiles>C1CC1CC(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F</smiles> is (6S,7R,8R)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C[C@@H](O[C@H]8O7)OC)O)(C(=O)OC)O)C(=O)OC)OC(=O)C</smiles> is a limonoid that is the C-23 epimer of vepaol. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, an epoxide, a limonoid, a secondary alcohol, a tertiary alcohol and a methyl ester. It derives from a tiglic acid.


The molecule <smiles>CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is 13-sophorosyloxydocosanoic acid. It is also related to or classified as sophoroside  . It is also related to or classified as sophorolipid .


The molecule <smiles>OC(CO[N+]([O-])=O)CO[N+]([O-])=O</smiles> <smiles>OC(CO[N+]([O-])=O)CO[N+]([O-])=O</smiles> is A dinitroglycerol that is glycerol in which both of the primary hydroxy groups have been converted to the corresponding nitrate estes. It has the role of vasodilator agent .  It is also related to or classified as secondary alcohol  . It is also related to or classified as dinitroglycerol .


The molecule <smiles>Cl.Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O</smiles> <smiles>Cl.Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O</smiles> is the dihydrochloride salt of ciprofloxacin. It has the role of antiinfective agent . It has the role of antibacterial drug . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It has the role of topoisomerase IV inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CN=CC=C3)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CN=CC=C3)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(=CC=C2NC(C(C2=C1)=O)=O)F</smiles> <smiles>C1(=CC=C2NC(C(C2=C1)=O)=O)F</smiles> is 5-Fluoroisatin. It has the role of anticoronaviral agent . It is also related to or classified as indoles .


The molecule <smiles>COC1=C(C(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC)OC</smiles> is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 6 and 7 and a hydroxy group at position 4'. It has a role as a plant metabolite. It is a methoxyflavanone, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a flavanone.


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)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)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-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>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C=CC(=O)C4)C</smiles> is a 3-oxo Delta(1)-steroid that is androst-1-ene substituted by oxo groups at positions 3 and 17. It has a role as a human urinary metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1) steroid.


The molecule <smiles>OC1CCCCC1C(O)=O</smiles> <smiles>OC1CCCCC1C(O)=O</smiles> is 2-hydroxycyclohexanecarboxylic acid. Its functional parent is cyclohexanecarboxylic acid . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>[H]C(=O)\C=C\c1cc(OC)c(O)c(OC)c1</smiles> <smiles>[H]C(=O)\C=C\c1cc(OC)c(O)c(OC)c1</smiles> is A member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It has the role of antifungal agent . It has the role of plant metabolite . Its functional parent is (E)-cinnamaldehyde .  It is also related to or classified as phenols  . It is also related to or classified as cinnamaldehydes , dimethoxybenzene .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)N)[C@@H]2[C@H](O[C@@H](O)[C@@H]([C@H]2O)NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)N)[C@@H]2[C@H](O[C@@H](O)[C@@H]([C@H]2O)NC(=O)C)CO</smiles> is A beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine in which the anomeric hydroxy group has beta configuration. It is also related to or classified as beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine  .


The molecule <smiles>C(CCCCCCCC)CCCCC(=O)O[C@@H](CO)COC(CCCCCCCCCCCCC)=O</smiles> <smiles>C(CCCCCCCC)CCCCC(=O)O[C@@H](CO)COC(CCCCCCCCCCCCC)=O</smiles> is A 1,2-diacyl-sn-glycerol in which both acyl groups are tetradecanoyl (myristoyl). Its functional parent is tetradecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycerol  . It is also related to or classified as diacylglycerol 28:0  .


The molecule <smiles>CC(=CCC1=C(C(=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)C(C)(C)C=C)O)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 6, a dimethylallyl group at position 2 and a prenyl group at position 4. Isolated from Maclura tinctoria and Cudrania tricuspidata, it exhibits anti-HIV and antineoplastic activity. It has a role as a metabolite, an anti-HIV agent and an antineoplastic agent. It is a member of xanthones and a member of phenols.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)C)C(=O)C4=NC=CN=C4)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)C)C(=O)C4=NC=CN=C4)CO</smiles> is LSM-39875. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C/C(=C(\\CC(=O)[O-])/C(=O)[O-])/C(=O)[O-]</smiles> is tricarboxylate anion of (2Z)-but-2-ene-1,2,3-tricarboxylic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a (Z)-but-2-ene-1,2,3-tricarboxylic acid.


The molecule <smiles>OC(=O)CCNC(=O)c1ccc(cc1)\N=N\c1ccc(O)c(c1)C(O)=O</smiles> <smiles>OC(=O)CCNC(=O)c1ccc(cc1)\N=N\c1ccc(O)c(c1)C(O)=O</smiles> is A monohydroxybenzoic acid consisting of 5-aminosalicylic acid (mesalazine) linked to 4-aminobenzoyl-beta-alanine via an azo bond. It has the role of non-steroidal anti-inflammatory drug . It has the role of anti-ulcer drug . It has the role of prodrug . It has the role of gastrointestinal drug . It is a conjugate acid of balsalazide(2-) . It is also related to or classified as monohydroxybenzoic acid .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)CCC[C@@]31OC2=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)CCC[C@@]31OC2=O</smiles> is A C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants. Initially identified in Gibberella fujikuroi it differs from gibberellin A1 in the absence of OH groups at C-2 and C-7 (gibbane numberings). It has the role of mouse metabolite . It has the role of plant metabolite . It is a conjugate acid of gibberellin A9(1-) .  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>CN1C(=O)C2=C(N=C1N)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O</smiles> is a purine ribonucleoside 5'-monophosphate that is GMP bearing a methyl substituent at position 1. It derives from a guanosine 5'-monophosphate.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=NC=C3)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=NC=C3)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. 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](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO</smiles> is the conjugate acid of N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate acid of N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@H](C)CO</smiles> is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C(=O)[O-])N=C(N)N</smiles> is a monocarboxylic acid anion that is the conjugate base of guanidinoacetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a guanidinoacetic acid.


The molecule <smiles>CCCCCN=C(N)N/N=C/C1=CNC2=C1C=C(C=C2)OC</smiles> is a member of guanidines, a carboxamidine, a member of hydrazines and a member of indoles. It has a role as a serotonergic agonist and a gastrointestinal drug.


The molecule <smiles>[H]C(=O)[C@H]1C(C[C@@H](O)[C@@H](O)C1=O)\C=C\C=C\CCC</smiles> <smiles>[H]C(=O)[C@H]1C(C[C@@H](O)[C@@H](O)C1=O)\C=C\C=C\CCC</smiles> is an antibiotic produced by Penicillium frequentans Westling. It has the role of Penicillium metabolite . It is also related to or classified as hydroxycyclohexanone , carbocyclic antibiotic .


The molecule <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A pyrimidine nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of UMP. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate(2-)  . It is also related to or classified as pyrimidine ribonucleoside monophosphate , pyrimidine ribonucleotide , ribonucleoside 5'-monophosphate .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O</smiles> is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A naturally occurring flavonoid produced by several plants, including the weed Tridax procumbens (coalbuttons or tridax daisy) and the tree Godmania aesculifolia, In animal models, it has shown efficacy against several diseases of the nervous system, including Alzheimer's, Parkinson's, and Huntington's. It has a role as a plant metabolite, a tropomyosin-related kinase B receptor agonist, an antidepressant, an antioxidant and an antineoplastic agent.


The molecule <smiles>O=C1C2=C(OC(=C1)[C@@](O)(C=C[C@H](O)C)C)C3=C(O)C4=C([C@@H](O)CCC4=O)C=C3C=C2CC(=O)O</smiles> <smiles>O=C1C2=C(OC(=C1)[C@@](O)(C=C[C@H](O)C)C)C3=C(O)C4=C([C@@H](O)CCC4=O)C=C3C=C2CC(=O)O</smiles> is Shellmycin D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)C3=CC(=C(C=C3)O)OC</smiles> is a benzoate ester resulting from the formal condensation of the carboxy group of vanillic acid with the hydroxy group of (-)-borneol. A metabolite isolated from Ferula dissecta. It has a role as a plant metabolite, an animal metabolite, an antimicrobial agent and an antineoplastic agent. It is a benzoate ester, a monoterpenoid, a phenol, a monomethoxybenzene and a carbobicyclic compound. It derives from a (-)-borneol and a vanillic acid.


The molecule <smiles>O=C1[C@@]2(O[C@H]2CC(=O)O[C@@]34C(=O)N[C@H]([C@@H]3[C@H](C)C(=C[C@@H]4C=CC[C@@H]1C)C)CC5=CC=CC=C5)C</smiles> <smiles>O=C1[C@@]2(O[C@H]2CC(=O)O[C@@]34C(=O)N[C@H]([C@@H]3[C@H](C)C(=C[C@@H]4C=CC[C@@H]1C)C)CC5=CC=CC=C5)C</smiles> is Arthriniumnin B. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C12=C(C=C(OC)C(=C1O)O)C=CC(O2)=O</smiles> <smiles>C12=C(C=C(OC)C(=C1O)O)C=CC(O2)=O</smiles> is A hydroxycoumarin that is 6-methoxycoumarin in which the hydrogens at positions 7 and 8 have been replaced by hydroxy groups. It has the role of Arabidopsis thaliana metabolite . It has the role of antioxidant . It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of hypoglycemic agent . It has the role of hepatoprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inhibitor . It has the role of apoptosis inducer . It is also related to or classified as aromatic ether , hydroxycoumarin .


The molecule <smiles>CCN(C[C@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C4=CN=CC=C4</smiles> <smiles>CCN(C[C@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C4=CN=CC=C4</smiles> is N-[[(2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-ethyl-3-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=2C(=C(C=CC2)[C@H](N3CCC(CC3)C(=O)NCC4=CC(=CC=C4)OC)C)C=C1</smiles> <smiles>C1=CC=2C(=C(C=CC2)[C@H](N3CCC(CC3)C(=O)NCC4=CC(=CC=C4)OC)C)C=C1</smiles> is N-[(3-Methoxyphenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide. It has the role of anticoronaviral agent . It is also related to or classified as naphthalenes .


The molecule <smiles>CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)C)C</smiles> is an organic cation that is the conjugate acid of pikromycin, 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 narbomycin.


The molecule <smiles>COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CC[NH+]3C)c45</smiles> <smiles>COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CC[NH+]3C)c45</smiles> is the trialkylammonium ion resulting from the protonation of the amino group of thebaine. It is a conjugate acid of thebaine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](CCCCCCCC(=O)OC)OO</smiles> is a hydroperoxy fatty ester that is the methyl ester of (9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid. It is a polyunsaturated fatty ester, a methyl ester and a hydroperoxy fatty ester. It derives from a methyl linoleate.


The molecule <smiles>CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O</smiles> is a tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 7 and 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils. It has a role as a plant metabolite, a food antioxidant, a food component and an algal metabolite.


The molecule <smiles>CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31</smiles> is a dibenzoazepine consisting of 10,11-dihydro-5H-dibenzo[b,f]azepine substituted on nitrogen with a 3-(methylamino)propyl group. It has a role as an adrenergic uptake inhibitor, a serotonin uptake inhibitor, a cholinergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist, an EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an antidepressant and a drug allergen. It is a dibenzoazepine and a secondary amino compound.


The molecule <smiles>C[S@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>C[S@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an S-adenosyl-L-methionine that has R-configuration. It is also related to or classified as S-adenosyl-L-methionine  .


The molecule <smiles>CC(C)NC1=NC(=O)NC(=N1)N</smiles> is a diamino-1,3,5-triazine that is N-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide atrazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.


The molecule <smiles>CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@H]1N2C(=O)C5=CC=NC=C5)CO</smiles> <smiles>CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@H]1N2C(=O)C5=CC=NC=C5)CO</smiles> is LSM-14448. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>CC1=C(C=CC(=C1)O)O</smiles> is a member of the class of hydroquinones that is hydroquinone in which one of the benzene hydrogens has been replaced by a methyl group. It has a role as an angiogenesis inhibitor, an anti-inflammatory agent and a Penicillium metabolite.


The molecule <smiles>CN1CCCCN2[C@@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> <smiles>CN1CCCCN2[C@@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is [(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1OC(=O)C=C1</smiles> <smiles>O=C1OC(=O)C=C1</smiles> is A cyclic dicarboxylic anhydride that is the cyclic anhydride of maleic acid. It has the role of allergen . It is also related to or classified as furans , cyclic dicarboxylic anhydride .


The molecule <smiles>COC1=NC(=NC2=C1N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N</smiles> is a purine nucleoside in which O-methylguanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. Inhibits DNA synthesis and causes cell death; a prodrug of 9-beta-D-arabinofuranosylguanine (ara-G). It has a role as an antineoplastic agent, a DNA synthesis inhibitor and a prodrug. It is a purine nucleoside, a beta-D-arabinoside and a monosaccharide derivative. It derives from a guanine and a 9-beta-D-arabinofuranosylguanine.


The molecule <smiles>O([C@]12[C@]([C@@H](OC=C1)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)(C(=C[C@H]2O)CO)[H])[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO</smiles> <smiles>O([C@]12[C@]([C@@H](OC=C1)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)(C(=C[C@H]2O)CO)[H])[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO</smiles> is Rehmannioside D. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>C[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>C[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A zwitterionic tautomer of S-adenosyl-L-methionine arising from shift of the proton from the carboxy group to the amino group. It has the role of cofactor . It is also related to or classified as organic cation , sulfonium compound .


The molecule <smiles>S([C@H]1NC(=O)[C@@](OC)(CC2=CC=C(OCC=C(C)C)C=C2)NC1=O)C</smiles> <smiles>S([C@H]1NC(=O)[C@@](OC)(CC2=CC=C(OCC=C(C)C)C=C2)NC1=O)C</smiles> is Fusaperazine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>N1=CC=CC=2C(=NN(C12)CC3=C(C=CC=C3)F)C4=NC(=C(C(=N4)N)NC(OC)=O)N</smiles> <smiles>N1=CC=CC=2C(=NN(C12)CC3=C(C=CC=C3)F)C4=NC(=C(C(=N4)N)NC(OC)=O)N</smiles> is A member of the class of pyrazolopyridines that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-fluorobenzyl and 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl groups at positions 1 and 3, respectively. It is an active metabolite of riociguat and a soluble guanylate cyclase stimulator developed by Bayer for the treatment of erectile dysfunction and heart failure. It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of drug metabolite . It has the role of soluble guanylate cyclase activator .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as carbamate ester , aminopyrimidine , pyrazolopyridine .


The molecule <smiles>CN(CCCCC(=O)O)C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)C#N</smiles> is a tertiary amino compound in which nitrogen is substituted by a methyl group, a 5-carboxypentyl group and a 4-[2-(4-cyanophenyl)vinyl]phenyl group. It is a monocarboxylic acid, a tertiary amino compound and a nitrile.


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](OC([C@@H]2NC(=O)C)O)CO[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[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O)O)O)C(=O)O)O)O)O)C(=O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O</smiles> is a branched oligosacharide consisting of a tetrasaccharide chain of deamino-alpha-neuraminyl (KDN), beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl and N-acetyl-D-galactosamine residues linked sequentially (2->3), (1->3) and (1->3), to the reducing-end N-acetyl-D-galactosamine residue of which is also linked (2->6) a single KDN or a (2->8)-linked chain of KDN residues, the number of KDN residues in the chain ranging between 1 and 9, with an average of 3. The diagram shows the structure with 3 KDN residues in the side-chain.


The molecule <smiles>CC(C)=CCc1cc(CC(=O)C(O)=O)ccc1O</smiles> <smiles>CC(C)=CCc1cc(CC(=O)C(O)=O)ccc1O</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group. Its functional parent is pyruvic acid . It is a conjugate acid of 3-dimethylallyl-4-hydroxyphenylpyruvate(1-) . It is also related to or classified as phenols  . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N</smiles> is a tetrapeptide composed of L-aspartic acid, two L-leucine units and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-serine.


The molecule <smiles>CCc1c(C)c([nH]c1Cc1[nH]c(Cc2[nH]c(C(O)=O)c(C)c2CC)c(CC)c1CC)C(O)=O</smiles> <smiles>CCc1c(C)c([nH]c1Cc1[nH]c(Cc2[nH]c(C(O)=O)c(C)c2CC)c(CC)c1CC)C(O)=O</smiles> is A polyalkyl-substituted tripyrrane dicarboxylic acid, a precursor of a porphyrin system. It is also related to or classified as dicarboxylic acid , tripyrrane .


The molecule <smiles>CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl</smiles> is a member of the class of benzamides resulting from the formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with the primary amino group of N,N-diethylethane-1,2-diamine. It has a role as an antiemetic, a dopaminergic antagonist, a gastrointestinal drug, a xenobiotic and an environmental contaminant. It is a tertiary amino compound, a substituted aniline, a member of benzamides and a member of monochlorobenzenes. It is a conjugate base of a metoclopramide(1+).


The molecule <smiles>O=C1O[C@@H](CCC(C(=O)N(C)C=CCC(O[C@H]1C(C)C)=O)C)C[C@@H](OC)CCCCC</smiles> <smiles>O=C1O[C@@H](CCC(C(=O)N(C)C=CCC(O[C@H]1C(C)C)=O)C)C[C@@H](OC)CCCCC</smiles> is Sanctolide A. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC</smiles> is a N-sulfonylurea that is 2-(carbamoylsulfamoyl)-N,N-dimethylpyridine-3-carboxamide substituted by a 4,6-dimethoxypyrimidin-2-yl group at the amino nitrogen. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of pyridines, a N-sulfonylurea and a member of pyrimidines.


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> is tetraanion of coenzyme A. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-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>O.Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O</smiles> <smiles>O.Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O</smiles> is the monohydrate form of ciprofloxacin monohydrochloride. It has the role of antiinfective agent . It has the role of antibacterial drug . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It has the role of topoisomerase IV inhibitor . It is also related to or classified as hydrate .


The molecule <smiles>[C@@H](C)(C1=C2C(=CC=C1)C=CC=C2)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5</smiles> <smiles>[C@@H](C)(C1=C2C(=CC=C1)C=CC=C2)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5</smiles> is N-(1,3-Benzodioxol-5-Ylmethyl)-1-[(1r)-1-Naphthalen-1-Ylethyl]piperidine-4-Carboxamide. It has the role of anticoronaviral agent . It is also related to or classified as naphthalenes .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)CC4=CC=NC=C4)CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)CC4=CC=NC=C4)CO</smiles> is (2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having five prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO</smiles> is N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC1=C(C(=C(C(=C1)O)CC2=CC=CC=C2O)O)C(=O)CCC3=CC=CC=C3</smiles> is a member of the class of dihydrochalcones that is 1,3-diphenylpropan-1-one in which the phenyl group that is bonded to the carbonyl group is substituted by hydroxy groups at positions 2 and 4, an o-hydroxybenzyl group at position 3, and a methoxy group at position 6. A cytotoxic natural product found particularly in Uvaria acuminata and Uvaria chamae. It has a role as an antineoplastic agent and a plant metabolite. It is a resorcinol, an aromatic ether, a polyketide and a member of dihydrochalcones.


The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6)C7OCC(O)C(O)C7O</smiles> <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6)C7OCC(O)C(O)C7O</smiles> is Cyanidin 3-(6''-(E)-p-coumarylsambubioside) 5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(C)=C</smiles> <smiles>C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(C)=C</smiles> is A sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene substituted by methyl groups at positions 4 and 4a and a prop-1-en-2-yl group at position 6 (the 4R,4aR,6R-stereoisomer). It has the role of plant metabolite .  It is also related to or classified as sesquiterpene  . It is also related to or classified as octahydronaphthalenes , carbobicyclic compound .


The molecule <smiles>CC1=CC(=C(C=C1C)[N+](=O)[O-])C2=CC=C(O2)/C=C\\3/C(=NN(C3=O)C4=CC=C(C=C4)C(=O)O)C</smiles> is a pyrazolone that is 5-methyl-4-methylene-2-(p-carboxyphenyl)-2,4-dihydro-3H-pyrazol-3-one in which the exocyclic carbon of the methylene group is attached to a 5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl group by a single bond. C646 is a potent, cell permeable and selective competitive inhibitor of p300 and CBP (p300/CBP) histone acetyltransferases. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor, an apoptosis inducer and a radiosensitizing agent. It is a member of furans, a biaryl, a pyrazolone, a member of benzoic acids and a C-nitro compound.


The molecule <smiles>O=C1C2=C(OC(=C1)[C@](O)(C=C[C@@H](O)C)C)C3=C(O)C4=C([C@@H](O)CCC4=O)C=C3C=C2CC(=O)O</smiles> <smiles>O=C1C2=C(OC(=C1)[C@](O)(C=C[C@@H](O)C)C)C3=C(O)C4=C([C@@H](O)CCC4=O)C=C3C=C2CC(=O)O</smiles> is Shellmycin C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=C(C(=O)NC(=C1O)Cl)O</smiles> is a hydroxypyridine that is pyridine substituted by hydroxy groups at positions 2,3 and 5 and a chloro group at position 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a bacterial xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine.


The molecule <smiles>COC(=O)N(C)CC[C@@]1(CCC(=O)C=C1)c1ccc(OC)c(OC)c1</smiles> <smiles>COC(=O)N(C)CC[C@@]1(CCC(=O)C=C1)c1ccc(OC)c(OC)c1</smiles> is A member of the class of cyclohexenones that is cyclohex-2-en-1-one in which the hydrogens at position 4 have been replaced by a 3,4-dimethoxyphenyl and a 2-[(methoxycarbonyl)(methyl)amino]ethyl group. The compound has been used in enantioselective syntheses of Scleretium alkaloids.    It is also related to or classified as enone  . It is also related to or classified as carbamate ester , aromatic ether , cyclohexenones .


The molecule <smiles>C1CC=CC1</smiles> <smiles>C1CC=CC1</smiles> is A cycloalkene that is cyclopentane having one endocyclic double bond. It is also related to or classified as cycloalkene  .


The molecule <smiles>C[n+]1ccc2c(c1)[nH]c1ccc(O)cc21</smiles> <smiles>C[n+]1ccc2c(c1)[nH]c1ccc(O)cc21</smiles> is an organic cation consisting of beta-carboline having methyl and hydroxy substituents at the 2- and 6-positions respectively. It is also related to or classified as organic cation , beta-carbolines .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)CC1(CC2=CC3=CC(=CC(=C3C(=C2C(=O)C1O)O)O)O)O</smiles> is a member of the class of anthracenones that is 3,4-tetrahydroanthracen-1-one which is substituted by hydroxy groups at positions 2, 3, 6, 8 and 9, and a 2-oxopropyl group at position 3. It has a role as an Aspergillus metabolite. It is a tertiary alcohol, a secondary alcohol, a member of phenols, a cyclic ketone, a methyl ketone, an aromatic ketone, an alpha-hydroxy ketone, a beta-hydroxy ketone and an anthracenone. It derives from an asperthecin.


The molecule <smiles>C1CC(C1)C(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CC(C1)C(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6R,7S,8R)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C=CC</smiles> <smiles>CCC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C=CC</smiles> is LSM-39881. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCN(C/C=C/I)C1CCC2=C(C1)C=C(C=C2)O.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by reaction of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol with one equivalent of maleic acid. This ligand has uniquely high affinity and selectivity for the D3 receptor. It has a role as a dopamine agonist. It contains a 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol(1+).


The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)C[C@]1(C)C1CC[C@]3(C)[C@H](CC[C@@]3(O)C1=CC2=O)[C@H](C)[C@H](O)CCC(C)(C)O</smiles> <smiles>[H][C@@]12C[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)C[C@]1(C)C1CC[C@]3(C)[C@H](CC[C@@]3(O)C1=CC2=O)[C@H](C)[C@H](O)CCC(C)(C)O</smiles> is ecdysone palmitate.  It is also related to or classified as hexadecanoate ester  . It is also related to or classified as ecdysteroid ester .


The molecule <smiles>C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-fructofuranose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It derives from a D-fructofuranose. It is a conjugate base of a D-fructofuranose 6-phosphate.


The molecule <smiles>O(CC(C(CC1=CC(OC)=C(O)C=C1)CO)CC2=CC(OC)=C(O)C=C2)C3OCC(O)C(O)C3O</smiles> <smiles>O(CC(C(CC1=CC(OC)=C(O)C=C1)CO)CC2=CC(OC)=C(O)C=C2)C3OCC(O)C(O)C3O</smiles> is (8S,8'S)-Secoisolariciresinol 9-xyloside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


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[C@@H]5[C@@H](CC(O[C@@H]5[C@@H](CO)O)(C(=O)O)O)O)O)[C@H](CO)O)O)OP(=O)(O)OCCN)CO)O)O</smiles> is a branched oligosaccharide phosphate comprising a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the galE mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino pentasaccharide.


The molecule <smiles>NC(C(O)C(O)=O)C(O)=O</smiles> <smiles>NC(C(O)C(O)=O)C(O)=O</smiles> is A hydroxy-amino acid that is aspartic acid in which one of the methylene hydrogens has been replaced by a hydroxy group. It is also related to or classified as aspartic acid derivative , hydroxy-amino acid , amino dicarboxylic acid , C4-dicarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as heptadecanoyl and (9Z,12Z)-octadecadienoyl respectively It has a role as a mouse metabolite. It derives from a heptadecanoic acid and a linoleic acid.


The molecule <smiles>Cn1cnc2ncnc2c1N</smiles> <smiles>Cn1cnc2ncnc2c1N</smiles> is adenine substituted with a methyl group at position N-1. It has the role of metabolite . It is also related to or classified as methyladenine .


The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)CNCC(=O)O)O)O)O)O</smiles> is a fructosamine, a glyco-amino acid and a glycine derivative. It has a role as a human metabolite. It is a conjugate acid of a fructosylglycinate.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53</smiles> is an oxoaporphine alkaloid that is 4,5,6,6a-tetradehydronoraporphin-7-one substituted by a methylenedioxy group across positions 1 and 2. It is isolated from Annona glabra and has been shown to exhibit antimicrobial and cytotoxic activities. It has a role as a metabolite, an antineoplastic agent, an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an antifungal agent. It is a cyclic ketone, an oxacycle, an organic heteropentacyclic compound, an alkaloid antibiotic and an oxoaporphine alkaloid. It derives from an aporphine.


The molecule <smiles>[H][C@]([C@@H](C)CC)([C@@H](CC(=O)N1CCC[C@@]1([H])[C@H](OC)[C@@H](C)C(=O)NCCC1=CC=CC=C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C</smiles> <smiles>[H][C@]([C@@H](C)CC)([C@@H](CC(=O)N1CCC[C@@]1([H])[C@H](OC)[C@@H](C)C(=O)NCCC1=CC=CC=C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C</smiles> is A tetrapeptide derivative of dolastatin 10. It is an inhibitor of tubulin polymerization which exhibits potent antitumor activity. It has the role of antineoplastic agent . It has the role of microtubule-destabilising agent . It has the role of apoptosis inducer . Its functional parent is L-valine . Its functional parent is 2-phenylethylamine . It is also related to or classified as tetrapeptide  .


The molecule <smiles>O1C(=O)C2C(C(C2C(OCC3(OC(C1C3O)CO)OC4OC(C(O)C(O)C4O)CO)=O)C5=CC(OC)=C(O)C=C5)C6=CC(OC)=C(O)C=C6</smiles> <smiles>O1C(=O)C2C(C(C2C(OCC3(OC(C1C3O)CO)OC4OC(C(O)C(O)C4O)CO)=O)C5=CC(OC)=C(O)C=C5)C6=CC(OC)=C(O)C=C6</smiles> is Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate). It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>[C@@]12([C@H](CCC=C1C=C[C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)O)O)O)C)OC([C@H](CC)C)=O)[H]</smiles> <smiles>[C@@]12([C@H](CCC=C1C=C[C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)O)O)O)C)OC([C@H](CC)C)=O)[H]</smiles> is A member of the class of hexahydronaphthalenes that is 1,2,6,7,8,8a-hexahydronaphthalene which is substituted by a (3R,5R)-6-carboxy-3,5-dihydroxyhexyl group at position 1, a methyl group at position 2, and a (2S)-2-methylbutanoyloxy group at position 8 (the 1S,2S,8S,8aR isomer). Lactonisation of the hydroxy-carboxylic acid chain at position 1 affords mevastatin. It has the role of EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor . It is a conjugate acid of mevinic acid anion .  It is also related to or classified as polyketide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as hexahydronaphthalenes , 3-hydroxy carboxylic acid .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C2C=C3C(=C(C2=C(C=C1O)O)O)C(=O)C4=C(C3=O)C=C(C=C4O)O</smiles> is a member of the class of tetracenequinones that is tetracene-5,12-dione in which the hydrogens at positions 1, 3, 8, 10, and 11 have been replaced by hydroxy groups. Isolated from Paecilomyces. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, a fungal metabolite and an intercalator.


The molecule <smiles>C[C@@H]1C[C@@H](N[C@H]1C(=O)O)N</smiles> is an aminopyrrolidine that is D-proline substituted by a amino group at position 5 and a methyl group at position 3. It is a pyrrolidinemonocarboxylic acid, an aminopyrrolidine, a D-proline derivative and a D-alpha-amino acid.


The molecule <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O</smiles> is A 6-oxo steroid that is 5beta-cholest-7-en-6-one substituted by hydroxy groups at positions 2, 3, 14, 22 and 25 respectively (the 2beta, 3beta, 22R stereoisomer). It is a steroid prohormone of the major insect moulting hormone 20-hydroxyecdysone. It has the role of prohormone .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as ecdysteroid , 2beta-hydroxy steroid , 14alpha-hydroxy steroid , 22-hydroxy steroid , 25-hydroxy steroid , 6-oxo steroid .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is LSM-39887. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC[C@](C)(O)C=C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC[C@](C)(O)C=C</smiles> is A (6E)-nerolidol in which the hydroxy group at positon 3 adopts an S-configuration. It is also related to or classified as (6E)-nerolidol  .


The molecule <smiles>CCCCCCCCC1=CC=C(C=C1)OCCO</smiles> is a poly(ether) macromolecule that is polyethylene glycol in which one of the terminal hydroxy groups has been converted to the corresponding p-octylphenyl ether. A nonionic, non-denaturing detergent, it is used for solubilising membrane proteins during isolation of membrane-protein complexes. n ~ 8. It has a role as a detergent. It is an aromatic ether, a poly(ethylene glycol) derivative and a hydroxypolyether. It derives from a 4-octylphenol.


The molecule <smiles>CCC1=C2CN3C(=CC(=C(C3=O)CO)[C@@](CC)(C(=O)[O-])O)C2=NC4=C1C=C(C=C4)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of SN-38 carboxylic acid, obtained from the deprotonation of the carboxy group. It is the major microspecies at pH 7.3. It is a conjugate base of a SN-38 carboxylic acid.


The molecule <smiles>CC(C)=CCc1cc(ccc1O)C(O)=O</smiles> <smiles>CC(C)=CCc1cc(ccc1O)C(O)=O</smiles> is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid bearing an additional dimethylallyl substituent at position 3. It has the role of plant metabolite . It is a conjugate acid of 3-dimethylallyl-4-hydroxybenzoate . It is also related to or classified as monohydroxybenzoic acid .


The molecule <smiles>N[C@@H](CC1=CC(=O)C(=O)C=C1)C(O)=O</smiles> <smiles>N[C@@H](CC1=CC(=O)C(=O)C=C1)C(O)=O</smiles> is an L-phenylalanine derivative in which the phenyl group of L-phenylalanine is replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 1,2-benzoquinones  . It is also related to or classified as L-phenylalanine derivative .


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34C2=CC[C@H](C3)C(=C)C4)(C)C(=O)O</smiles> is a tetracyclic diterpenoid with formula C20H28O2 which exhibits anti-inflammatory, antibacterial, antileishmanial and wound-healing properties. It has a role as an anti-inflammatory agent, an antibacterial agent, an antileishmanial agent, a plant metabolite and a vulnerary. It is a monocarboxylic acid, a tetracyclic diterpenoid and an ent-kaurane diterpenoid.


The molecule <smiles>O=C1C2=C(OC(=C1)[C@@](O)([C@H](O)CCC)C)C3=C(O)C4=C([C@@H](O)CCC4=O)C=C3C=C2CC(=O)O</smiles> <smiles>O=C1C2=C(OC(=C1)[C@@](O)([C@H](O)CCC)C)C3=C(O)C4=C([C@@H](O)CCC4=O)C=C3C=C2CC(=O)O</smiles> is Shellmycin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])[C@H](C[NH3+])O</smiles> is an alpha-amino-acid cation arising from deprotonation of the carboxy group and protonation of both amino groups of erythro-5-hydroxy-L-lysine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of an erythro-5-hydroxy-L-lysine.


The molecule <smiles>C(C(=O)[O-])S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the dianion of sulfoacetic acid arising from deprotonation of carboxylic acid and sulfo groups. It is a monocarboxylic acid anion and an alkanesulfonate oxoanion. It is a conjugate base of a sulfoacetic acid.


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> is salvianin. Its functional parent is pelargonidin . It is a conjugate acid of salvianin(2-) . It is also related to or classified as anthocyanin cation  .


The molecule <smiles>COC1=CC(=CC(OC)=C1OC)C(O)=O</smiles> <smiles>COC1=CC(=CC(OC)=C1OC)C(O)=O</smiles> is A benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . Its functional parent is benzoic acid . It is a conjugate acid of 3,4,5-trimethoxybenzoate . It is also related to or classified as benzoic acids , methoxybenzenes .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3CC3)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3CC3)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCC/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-heptadecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z)-heptadecenoyl-CoA(4-).


The molecule <smiles>O=C1C=2O[C@]([C@@H]3CC[C@@](C=C3C2C(=O)C=4C1=C(O)C=C(O)C4)(OC)C)(CCC=C(C)C)C</smiles> <smiles>O=C1C=2O[C@]([C@@H]3CC[C@@](C=C3C2C(=O)C=4C1=C(O)C=C(O)C4)(OC)C)(CCC=C(C)C)C</smiles> is Methoxydebromomarinone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


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)CC3CC3</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)CC3CC3</smiles> is N-[(3R,9R,10R)-9-[[cyclopropylmethyl(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]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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)CO)O)O)O</smiles> is a sterol 3-beta-D-glucoside that has epiandrosterone as the sterol component. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative and a 17-oxo steroid. It derives from an epiandrosterone.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(OC(=O)/C=C/C5=CC(O)=C(O)C=C5)C=C4)COC6OC(C(O)C(O)C6O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(OC(=O)/C=C/C5=CC(O)=C(O)C=C5)C=C4)COC6OC(C(O)C(O)C6O)C</smiles> is Menthoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O</smiles> is A C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants.  Initially identified in Gibberella fujikuroi,it differs from gibberellin A1 in the presence of a double bond between C-3 and C-4. It has the role of mouse metabolite . It has the role of plant metabolite . It is a conjugate acid of gibberellin A3(1-) .  It is also related to or classified as lactone  . It is also related to or classified as C19-gibberellin , organic heteropentacyclic compound , gibberellin monocarboxylic acid .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3CCCCC3)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3CCCCC3)N=N2)[C@H](C)CO</smiles> is 3-cyclohexyl-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)O</smiles> <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)O</smiles> is an aminoglycoside antibiotic that is (1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 1 via a glycosidic linkage.    It is also related to or classified as anthracycline  . It is also related to or classified as aminoglycoside antibiotic , p-quinones , deoxy hexoside , monosaccharide derivative .


The molecule <smiles>CC(=O)N[C@@H](CCC=O)C(=O)O</smiles> is a glutamic semialdehyde that is L-glutamate 5-semialdehyde in which one of the hydrogens of the amino group has been replaced by an acetyl group. It is a member of acetamides and a glutamic semialdehyde. It derives from a L-glutamic 5-semialdehyde. It is a conjugate acid of a 2-acetamido-5-oxopentanoate.


The molecule <smiles>O=C(OCCCCCCCCC(C)C)C1=C(N)C=CC(=C1)O</smiles> <smiles>O=C(OCCCCCCCCC(C)C)C1=C(N)C=CC(=C1)O</smiles> is BU-4601 B. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CCCCCCCCC)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CCCCCCCCC)=O)[O-])[C@@H](O)[C@H]3O</smiles> is A fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of decanoyl-AMP; the major species at pH 7.3. It is also related to or classified as saturated fatty acyl-AMP(1-)  . It is also related to or classified as medium-chain fatty acyl-AMP(1-)  .


The molecule <smiles>CCC1=C(C(OC2=C1C=CC(=C2)OC(=O)C)(C)C)C3=CC=C(C=C3)OC</smiles> is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene and an acetate ester.


The molecule <smiles>O=C(O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1</smiles> <smiles>O=C(O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1</smiles> is myo-inositol hexanicotinate. Its functional parent is nicotinic acid . Its functional parent is myo-inositol . It is also related to or classified as inositol hexanicotinate  .


The molecule <smiles>Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1</smiles> <smiles>Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1</smiles> is A dihydroxyflavanone in which the two hydroxy groups are located at positions 5 and 7. A natural product found in Piper sarmentosum and Cryptocarya chartacea. It has the role of antioxidant . It has the role of metabolite . It has the role of antineoplastic agent . It has the role of vasodilator agent . It has the role of neuroprotective agent . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as dihydroxyflavanone .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9R,10R)-9-[[cyclopropylmethyl(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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)[O-])Cl</smiles> is a chlorobenzoate carrying the chloro group at position 2. It has a role as a plant metabolite. It is a chlorobenzoate and a 2-halobenzoate. It is a conjugate base of a 2-chlorobenzoic acid.


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dimethoxyflavone, a monosaccharide derivative, a polyphenol, a dihydroxyflavone and a glycosyloxyflavone. It derives from a 3',5'-di-O-methyltricetin.


The molecule <smiles>Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> <smiles>Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> is the (S)-enantiomer of naringenin. It has the role of plant metabolite . It has the role of expectorant . It is a conjugate acid of (S)-naringenin(1-) . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as naringenin  .


The molecule <smiles>O=C1OC(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4C(OC(=O)C)CC3C2)OC)=O)C</smiles> <smiles>O=C1OC(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4C(OC(=O)C)CC3C2)OC)=O)C</smiles> is WS 79089C. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding beta-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->2)-beta-D-Galp.


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


The molecule <smiles>CCO[P+](=O)O</smiles> is a phosphonic ester that is the monoethyl ester of phosphonic acid. A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara. It has a role as an antifungal agrochemical. It is a conjugate acid of a fosetyl(1-).


The molecule <smiles>C1CNC1</smiles> <smiles>C1CNC1</smiles> is azetidine. It is also related to or classified as saturated organic heteromonocyclic parent , azacycloalkane , azetidines .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC[C@@](C)(O)C=C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC[C@@](C)(O)C=C</smiles> is A (6E)-nerolidol in which the hydroxy group at positon 3 adopts an R-configuration. It is a fertility-related volatile compound secreted by the queens of higher termites from the subfamily Syntermitinae. It has the role of animal metabolite . It is also related to or classified as (6E)-nerolidol  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O</smiles> is a straight-chain, sixteen-carbon, saturated long-chain fatty acid. It has a role as an EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a hexadecanoate.


The molecule <smiles>OC1C(C2(C(C3C(C4C(=CC3)C(C(OC5OC(C(O)C(O)C5O)CO)CC4)(C)C)(C(=O)C2)C)(C1)C)C)C(O)(C(O)CCC(OC(=O)C)(C)C)C</smiles> <smiles>OC1C(C2(C(C3C(C4C(=CC3)C(C(OC5OC(C(O)C(O)C5O)CO)CC4)(C)C)(C(=O)C2)C)(C1)C)C)C(O)(C(O)CCC(OC(=O)C)(C)C)C</smiles> is (3b,16a,20R)-25-Acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>C1=C(C=C(C(=C1O)[O-])O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-beta-D-glucopyranoside. The major species at pH 7.3. It is a conjugate base of a myricetin 3-O-beta-D-glucopyranoside.


The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C(O)=O</smiles> <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C(O)=O</smiles> is an iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1 and 7 by hydroxy and methyl groups respectively; the aglycone of 7-deoxyloganic acid. It has the role of plant metabolite . It is a conjugate acid of 7-deoxyloganetate . It is also related to or classified as cyclopentapyran , iridoid monoterpenoid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CC(C)NC1=NC(=NC(=N1)N)Cl</smiles> is a chloro-1,3,5-triazine that is 6-chloro-1,3,5-triazine-2,4-diamine in which one of the hydrogens of the amino group is replaced by a propan-2-yl group. It has a role as a marine xenobiotic metabolite. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-chloro-1,3,5-triazine-2,4-diamine.


The molecule <smiles>CCNCC.C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCC(=O)N5)O</smiles> is the diethylamine salt of ceruletide. It has a role as a gastrointestinal drug and a diagnostic agent. It contains a ceruletide.


The molecule <smiles>CC(=CCC1=C(C=CC(=C1)CC(=O)C(=O)[O-])O)C</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3-dimethylallyl-4-hydroxyphenylpyruvic acid.


The molecule <smiles>C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an L-rhamnose in cyclic pyranose form. It is also related to or classified as L-rhamnose .


The molecule <smiles>C1=CC=C2C(=C1)[C@]34CC[NH+]5CC6=CCOC([C@]([C@]6(C[C@@]35[H])[H])([C@@]4(N2)[H])[H])O</smiles> <smiles>C1=CC=C2C(=C1)[C@]34CC[NH+]5CC6=CCOC([C@]([C@]6(C[C@@]35[H])[H])([C@@]4(N2)[H])[H])O</smiles> is major microspecies at pH 7.3. It is a conjugate acid of caracurine VII . It is also related to or classified as primary alcohol  . It is also related to or classified as organic heterohexacyclic compound , monoterpenoid indole alkaloid .


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


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)F)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CN</smiles> is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, 4-fluorophenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.


The molecule <smiles>O=C1C2=C(OC(=C1)[C@@](O)([C@H](O)C=CC)C)C3=C(O)C4=C([C@@H](O)CCC4=O)C=C3C=C2CC(=O)O</smiles> <smiles>O=C1C2=C(OC(=C1)[C@@](O)([C@H](O)C=CC)C)C3=C(O)C4=C([C@@H](O)CCC4=O)C=C3C=C2CC(=O)O</smiles> is Shellmycin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4)O</smiles> <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4)O</smiles> is (8S,9R,10S)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC</smiles> is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan substituted by a 4-hydroxy-3,5-dimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl group at position 4. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a furofuran and a polyphenol.


The molecule <smiles>CC[C@H]1C[C@]2(C[C@]3(C4=C(CC[NH+](C2)[C@@]13[H])C=5C=C(C=CC5N4)OC)C(=O)OC)[H]</smiles> <smiles>CC[C@H]1C[C@]2(C[C@]3(C4=C(CC[NH+](C2)[C@@]13[H])C=5C=C(C=CC5N4)OC)C(=O)OC)[H]</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-voacangine. The major species at pH 7.3. It is a conjugate acid of (-)-voacangine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1</smiles> <smiles>[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1</smiles> is A tricarboxylic acid anion obtained by deprotonation of the carboxy and phosphate groups of 5,6,7,8-tetrahydrosarcinapterin; major species at pH 7.3. It is also related to or classified as tricarboxylic acid anion , organophosphate oxoanion .


The molecule <smiles>O=C/1N[C@H](C(=O)N(\C1=C\C2=CC=CC=C2)C)CC3=CC=CC=C3</smiles> <smiles>O=C/1N[C@H](C(=O)N(\C1=C\C2=CC=CC=C2)C)CC3=CC=CC=C3</smiles> is Diphenylalazine C. 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](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is the tetraanion of coenzyme F420-1 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3.  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as ribitol phosphate .


The molecule <smiles>C[C@@]\\1([C@@H](C2=N/C1=C\\C3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(C2)N5)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-]</smiles> is octaanion of precorrin-1 arising from global deprotonation of the carboxy groups. It is a conjugate base of a precorrin-1.


The molecule <smiles>CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> <smiles>CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> is A cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine which dioxolane moiety has (2S,4R)-configuration. It is also related to or classified as cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC45C=CC=CC4O5)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-(1,2-epoxy-1,2-dihydrophenyl)acetic acid. It is a conjugate acid of a 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4-).


The molecule <smiles>CC1=[NH+][C@@H](CCN1)C([O-])=O</smiles> <smiles>CC1=[NH+][C@@H](CCN1)C([O-])=O</smiles> is A zwitterion obtained by transfer of a proton from the carboxy group to the nitrogen alpha to the carboxy group. The major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>[H]\C(C)=C1/C[NH2+][C@@]2([H])CC3=C(NC4=CC=CC=C34)C(=O)C[C@]1([H])[C@]2([H])C(=O)OC</smiles> <smiles>[H]\C(C)=C1/C[NH2+][C@@]2([H])CC3=C(NC4=CC=CC=C34)C(=O)C[C@]1([H])[C@]2([H])C(=O)OC</smiles> is A secondary ammonium ion that is the conjugate acid of perivine obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of perivine . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>O=C1C=2C(O[C@H]([C@H]1C)C)=C(OC)C3=CC(OC)=CC(=C3C2O)OC</smiles> <smiles>O=C1C=2C(O[C@H]([C@H]1C)C)=C(OC)C3=CC(OC)=CC(=C3C2O)OC</smiles> is (2S,3R)-5-hydroxy-6,8,10-trimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-b]-pyran-4-one. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4</smiles> is N-[(5R,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>CCN(CC)CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O</smiles> is a glycinyl ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug and an immunosuppressive agent. It derives from a cortisone.


The molecule <smiles>S(OC[C@@H]1[C@@H]([C@@H]([C@@H](O)[C@H](O1)O)O)O)(O)(=O)=O</smiles> <smiles>S(OC[C@@H]1[C@@H]([C@@H]([C@@H](O)[C@H](O1)O)O)O)(O)(=O)=O</smiles> is A D-galactose 6-sulfate that has alpha configuration at the anomeric centre. Its functional parent is D-galactose . It is also related to or classified as D-galactose 6-sulfate  . It is also related to or classified as monosaccharide sulfate .


The molecule <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC(C)(C(C(NCCC(NCCSC(/C=C/C4=CC(=C(C(=C4)O)O)OC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC(C)(C(C(NCCC(NCCSC(/C=C/C4=CC(=C(C(=C4)O)O)OC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is tetraanion of (E)-5-hydroxyferuloyl-CoA arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](CO)[NH3+])O</smiles> is a cationic sphingoid resulting from the protonation of the amino group of L-erythro-sphingosine; major species at pH 7.3. It is a conjugate acid of a L-erythro-sphingosine. It is an enantiomer of a sphingosine(1+).


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](C1=O)O)O)O)O</smiles> is a tetrahydroxycyclohexanone that is cyclohexanone having four hydroxy groups located at positions 2, 3, 4 and 5 (the 2S,3R,4S,5R-diastereomer). It derives from a scyllo-inositol.


The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC=1C=CC(=CC1)O)CC=2C=CC=CC2)CCC(=O)N</smiles> <smiles>N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC=1C=CC(=CC1)O)CC=2C=CC=CC2)CCC(=O)N</smiles> is A tripeptide composed of L-glutamine, L-phenylalanine and L-tyrosine joined in sequence by peptide linkages. Its functional parent is L-phenylalanine . Its functional parent is L-tyrosine . Its functional parent is L-glutamine . It is also related to or classified as tripeptide  .


The molecule <smiles>CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</smiles> <smiles>CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</smiles> is A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lauric (dodecanoic) acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is dodecanoic acid . It is a conjugate acid of lauroyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  . It is also related to or classified as medium-chain fatty acyl-CoA .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@@H](C)CO</smiles> is 3-(2-fluorophenyl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3CCCCC3)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3CCCCC3)N=N2)[C@@H](C)CO</smiles> is (8R,9S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1CCCCCCC(=O)[O-])OO2)OO</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a prostaglandin G1.


The molecule <smiles>CC(COCOCC1CO1)([N+](=O)[O-])[N+](=O)[O-]</smiles> is a C-nitro compound consisting of methanediol having a glycidyl group attached to one oxygen and a 2,2-dinitropropyl group attached to the other. It is a C-nitro compound, an epoxide and an acetal. It contains a glycidyl group. It derives from a methanediol.


The molecule <smiles>[Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> <smiles>[Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is gadopentetate dimeglumine. It has the role of MRI contrast agent . It is also related to or classified as gadolinium coordination entity .


The molecule <smiles>COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1C(CCC(O)=O)=C(C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61</smiles> <smiles>COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1C(CCC(O)=O)=C(C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61</smiles> is A protochlorophyllide compound having vinyl substituents at the 2- and 4-positions. It is a conjugate acid of 2,4-divinyl protochlorophyllide a(2-) . It is a conjugate acid of 2,4-divinyl protochlorophyllide a(1-) . It is also related to or classified as methyl ester  . It is also related to or classified as protochlorophyllides , dicarboxylic acid monoester .


The molecule <smiles>O.O.Cl[Mn]Cl</smiles> is a hydrate that is the dihydrate form of manganese(II) chloride. It has a role as a MRI contrast agent and a nutraceutical. It is a hydrate, an inorganic chloride and a manganese coordination entity. It contains a manganese(II) chloride.


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO</smiles> is an amino tetrasaccharide that is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc in which the hydroxy group at position 6 of the acetamidoglucosyl group has been glycosylated by a 2-acetamido-beta-D-galactopyranosyl group. Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc . It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C(C[C@H]1O)=O)O)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C(C[C@H]1O)=O)O)C)C)CC(C)C</smiles> is Flavichalasine M. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>COC1=C(C(=C2C(=C1)C3(C4=CC(=C(C(=C4O2)Cl)O)OC)C5=C(C=CC(=C5)C(=O)O)C(=O)O3)Cl)O</smiles> is a fluorescein compound having chloro substituents in the 4'- and 5'-positions, methoxy substituents in the 2'- and 7'-positions and a carboxy substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine; major species at pH 7.3. It is a conjugate base of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetyl-alpha-glucosamine.


The molecule <smiles>C1(C)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]</smiles> <smiles>C1(C)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]</smiles> is A sesquiterpene that is 1,1'-bi(cyclohexane)-1,3'-diene substituted at positions 4', 5, and 5 by methyl groups (the S- enantiomer).  It is also related to or classified as sesquiterpene  . It is also related to or classified as cyclic hydrocarbon .


The molecule <smiles>C[C@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C(=C3)OC)O)OC)O)OC</smiles> is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 6 and 7, a hydroxy group at position 2, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of phenols and a dimethoxybenzene.


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34</smiles> is alpha-Ergocryptine in which the isobutyl (2-methylpropyl) substituent is replaced by sec-butyl (1-methylpropyl). It is a natural ergot alkaloid. Note that ergocryptine discussed in the literature prior to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine. It is also related to or classified as ergot alkaloid .


The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8R,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[Sm+3]</smiles> is a metal cation comprising samarium in the +3 oxidation state. It is a metal cation and a samarium molecular entity.


The molecule <smiles>C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3</smiles> is an indole alkaloid that is 6H-indolo[3,2,1-de][1,5]naphthyridine substituted by an oxo group at position 6. It has a role as a metabolite and an antimycobacterial drug. It is an indole alkaloid, an organic heterotetracyclic compound and an enone.


The molecule <smiles>COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC(O)=O)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61</smiles> <smiles>COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC(O)=O)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61</smiles> is divinyl chlorophyllide a. It is a conjugate acid of divinyl chlorophyllide a(1-) . It is also related to or classified as methyl ester  . It is also related to or classified as dicarboxylic acid monoester , chlorophyllide .


The molecule <smiles>OC(=O)\C=C/C(=O)NC=O</smiles> <smiles>OC(=O)\C=C/C(=O)NC=O</smiles> is the N-formyl derivative of maleamic acid. Its functional parent is maleic acid . It is a conjugate acid of N-formylmaleamate . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CCC/C=C\\CCCCCCCC/C=C/[C@H]([C@H](CO)N)O</smiles> is a sphingoid that is sphingosine having an additional cis-double bond at position 14. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It derives from a sphingosine. It is a conjugate base of a sphinga-4E,14Z-dienine(1+).


The molecule <smiles>Cl[C@H]1C(O[C@]2(C(=O)C=3C=C(O)C=C(C3C([C@]2(C1)O)=O)O)C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)(C)C</smiles> <smiles>Cl[C@H]1C(O[C@]2(C(=O)C=3C=C(O)C=C(C3C([C@]2(C1)O)=O)O)C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)(C)C</smiles> is Napyradiomycin SC. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O(CC1C(C(C=2C(C1)=CC(OC)=C(O)C2OC)C3=CC(OC)=C(O)C(OC)=C3)CO)C4OC(C(O)C(O)C4O)CO</smiles> <smiles>O(CC1C(C(C=2C(C1)=CC(OC)=C(O)C2OC)C3=CC(OC)=C(O)C(OC)=C3)CO)C4OC(C(O)C(O)C4O)CO</smiles> is (+)-Lyoniresinol 9-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>C/C=C/COP(=O)(O)OP(=O)(O)O</smiles> is an organic diphosphate formed by condensation of diphosphoric acid with crotyl alcohol. It derives from a crotyl alcohol.


The molecule <smiles>Cc1c(c[nH]c1C(O)=O)C(O)=O</smiles> <smiles>Cc1c(c[nH]c1C(O)=O)C(O)=O</smiles> is 3-Methylpyrrole-2,4-dicarboxylic acid.  It is also related to or classified as carboxylic acid  . It is also related to or classified as pyrroles .


The molecule <smiles>[NH3+][C@@H](CC(O)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CC(O)C([O-])=O)C([O-])=O</smiles> is an L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the amino group of 4-hydroxy-L-glutamic acid. Its functional parent is L-glutamate(1-) . It is a conjugate acid of 4-hydroxy-L-glutamate(2-) . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)C(O)O[C@@H]1CO</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)C(O)O[C@@H]1CO</smiles> is A chitobiose consisting of D-glucosamine having an N-acetyl-beta-D-glucosaminyl residue attached at the 4-position. Its functional parent is beta-D-glucosaminyl-(1->4)-D-glucosamine . It is also related to or classified as chitobioses  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@H](C)CO</smiles> is 3-(2-fluorophenyl)-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)[C@@H](CN[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)O)NC[C@H](CS)N</smiles> is a dipeptide obtained from the tetrapeptide Cys-Val-Phe-Met by reduction of the amide carbonyl groups of the Cys and Val residues. It has a role as a peptidomimetic and an EC 2.5.1.58 (protein farnesyltransferase) inhibitor.


The molecule <smiles>Cl[C@@]12C(=O)C3=C4OCC(=CCCC(=CC[C@]1(OC(C)(C)[C@@H](C2)Cl)C(=O)C3=CC(=C4)O)C)C</smiles> <smiles>Cl[C@@]12C(=O)C3=C4OCC(=CCCC(=CC[C@]1(OC(C)(C)[C@@H](C2)Cl)C(=O)C3=CC(=C4)O)C)C</smiles> is Napyradiomycin D1. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C</smiles> is a carboxylic ester obtained by formal condensation between 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid and (4-fluoro-3-phenoxyphenyl)(hydroxy)acetonitrile. It has a role as a pyrethroid ester insecticide and an agrochemical. It is an organochlorine compound, an organofluorine compound, a nitrile, an aromatic ether and a cyclopropanecarboxylate ester. It derives from a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N(O)CCCCC(NC(=O)C1(C)COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCN(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N(O)CCCCC(NC(=O)C1(C)COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCN(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O</smiles> is A carboxylic ester-lactam that is a synthetic DDM (didehydroxymycobactin)-like lipopeptide.  It is also related to or classified as lactam  . It is also related to or classified as carboxylic ester  . It is also related to or classified as hydroxamic acid , 1,3-oxazoles .


The molecule <smiles>OC(=O)\C=C\C=C(/O)C(O)=O</smiles> <smiles>OC(=O)\C=C\C=C(/O)C(O)=O</smiles> is A hexadienedioic acid compound having a 2-hydroxy substituent and with configuration (2Z,4E). Its functional parent is muconic acid . It is a conjugate acid of (2Z,4E)-2-hydroxymuconate(2-) . It is also related to or classified as hexadienedioic acid , 2-hydroxydicarboxylic acid .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)OC[C@H]3O[C@H]([C@@H]([C@H]([C@@H]3O)O)O)OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)OC[C@H]3O[C@H]([C@@H]([C@H]([C@@H]3O)O)O)OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O</smiles> is A glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting only of lipid + core region. Its functional parent is 1,2-ditetradecanoyl-sn-glycerol . It is also related to or classified as glycosylglycerol derivative .


The molecule <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O</smiles> is the hexaanion of coenzyme alpha-F420-3 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3. It is also related to or classified as ribitol phosphate , tetracarboxylic acid anion .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@@H](C)CO</smiles> is 3-(2-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C2CC(C1C=C2)C3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)Cl</smiles> is 3,4-Dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted at positions 3, 5 and 6 by a 2-norbornen-5-yl group, chlorine, and a sulfonamide group, respectively. A thiazide diuretic, it has been used in the management of hypertension and oedema. It has a role as a diuretic and an antihypertensive agent.


The molecule <smiles>CC1=CC[C@@H]2[C@@]([C@H]1COP(=O)([O-])[O-])(CCCC2(C)C)C</smiles> is dianion of drimenol phosphate; major species at pH 7.3. It is an organophosphate oxoanion, a member of octahydronaphthalenes and a sesquiterpenoid. It derives from a drimenol.


The molecule <smiles>NC[C@@H](O)CC[C@H](N)C(O)=O</smiles> <smiles>NC[C@@H](O)CC[C@H](N)C(O)=O</smiles> is A 5-hydroxylysine consisting of L-lysine having an (S)-hydroxy group at the 5-position. It is also related to or classified as 5-hydroxylysine  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C=C(\\C)/CC/C=C(\\C)/CC[C@H]1C(O1)(C)C)/C)/C)C</smiles> is a 2,3-epoxysqualene in which the chiral centre has S configuration. It is converted into lanosterol by lanosterol synthase (EC 5.4.99.7) in a key rate-limiting step in the biosynthesis of chloesterol, steroid hormones, and vitamin D. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a hydride of a squalene.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)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)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. 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@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O</smiles> is the open chain form of D-fructose 6-phosphate. It derives from a D-fructose. It is a conjugate acid of a D-fructose 6-phosphate(2-).


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C(O)=C4)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(O)=C(O)C(O)=C4)C</smiles> is Myricetin 7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC=C(C(=C1)[N+]#N)[N+](=O)[O-]</smiles> is the aromatic diazonium ion formed from diazotisation of the amino group in 2-nitroaniline. It has a role as a hapten.


The molecule <smiles>[NH3+][C@@H](Cc1cccc(O)c1)C([O-])=O</smiles> <smiles>[NH3+][C@@H](Cc1cccc(O)c1)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion that is L-m-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)N=N2)[C@H](C)CO</smiles> is 3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).


The molecule <smiles>[C@@H]1(C[C@H]2CC[C@@H](C1)[N+]2(C)CC3=CC=C(C=C3)OCCCC)OC([C@@H](C=4C=CC=CC4)CO)=O</smiles> <smiles>[C@@H]1(C[C@H]2CC[C@@H](C1)[N+]2(C)CC3=CC=C(C=C3)OCCCC)OC([C@@H](C=4C=CC=CC4)CO)=O</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of (2S)-3-hydroxy-2-phenylpropanoic acid with the hydroxy group of (3-endo)-8-(4-butoxybenzyl)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane. Its bromide salt is used as an  antispasmodic drug. It has the role of muscarinic antagonist . It has the role of antispasmodic drug . It is also related to or classified as carboxylic ester  . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as aromatic ether , bridged compound .


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCC2=CC=CC=C2)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-phenylundecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.


The molecule <smiles>CCCCC\C=C/C[C@@H](O)\C=C\C=C/C=C/[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@@H](O)\C=C\C=C/C=C/[C@@H](O)CCCC(O)=O</smiles> is A leukotriene composed of (6E,8Z,10E,14Z)-icosatetraenoic acid having 5S- and 12R-hydroxy substituents. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is icosa-6,8,10,14-tetraenoic acid .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as leukotriene  . It is also related to or classified as hydroxy polyunsaturated fatty acid , dihydroxy monocarboxylic acid .