The molecule <smiles>O=C1C=2OC([C@H]3C[C@H](O)C(=C[C@H]3C2C(=O)C=4C1=C(O)C=C(O)C4)CO)(C)C</smiles> <smiles>O=C1C=2OC([C@H]3C[C@H](O)C(=C[C@H]3C2C(=O)C=4C1=C(O)C=C(O)C4)CO)(C)C</smiles> is Naphthgeranine C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>OCC(O)[C@H]1OC(=C[C@@H](OC(=O)\C=C\c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O</smiles> <smiles>OCC(O)[C@H]1OC(=C[C@@H](OC(=O)\C=C\c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O</smiles> is an alkyl caffeate ester isolated from Lophocolea heterophylla and Jungermannia subulata and has been shown to exhibit antioxidant activity. It has the role of antioxidant . It has the role of metabolite . Its functional parent is trans-caffeic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as alkyl caffeate ester  .


The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)[C@H](N)c1ccc(O)cc1</smiles> <smiles>CCCCNC(=O)[C@H](CS)NC(=O)[C@H](N)c1ccc(O)cc1</smiles> is A dipeptide consisting of N-butyl-L-cysteinamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen. It is also related to or classified as dipeptide  . It is also related to or classified as L-cysteine derivative .


The molecule <smiles>C(C[NH3+])[C@H](C[C@@H](C(=O)[O-])[NH3+])O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (4R)-4-hydroxy-L-lysine: major species at pH 7.3. It is an alpha-amino-acid cation and a 4-hydroxy-L-lysine(1+). It is a conjugate acid of a (4R)-4-hydroxy-L-lysine.


The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)[O-])N</smiles> is the L-enantiomer of histidinate(1-), It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a conjugate base of a L-histidine. It is a conjugate acid of a L-histidinate(2-). It is an enantiomer of a D-histidinate(1-).


The molecule <smiles>OC(=O)c1cc(O)ccc1O</smiles> <smiles>OC(=O)c1cc(O)ccc1O</smiles> is A dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions. It has the role of MALDI matrix material . It has the role of EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor . It has the role of mouse metabolite . It has the role of fungal metabolite . It has the role of human metabolite . Its functional parent is benzoic acid . It is a conjugate acid of 2,5-dihydroxybenzoate . It is also related to or classified as dihydroxybenzoic acid .


The molecule <smiles>C(C[C@H](C(=O)O)NC(=O)CC(CC(=O)O)(C(=O)O)O)CNC(=O)CC(CC(=O)O)(C(=O)O)O</smiles> is a D-ornithine derivative obtained by formal condensation of the terminal carboxy groups of two citric acid units with the two amino groups of D-ornithine. It has a role as a siderophore and a bacterial metabolite. It is a D-ornithine derivative, a pentacarboxylic acid, a tertiary alcohol and a tricarboxylic acid amide. It derives from a citric acid. It is a conjugate acid of a staphyloferrin A(5-).


The molecule <smiles>[H][C@@]12CCC(C)=C(CC\C(C)=C\Cc3cc(ccc3O)C(O)=O)[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CCC(C)=C(CC\C(C)=C\Cc3cc(ccc3O)C(O)=O)[C@@]1(C)CCCC2(C)C</smiles> is A meroterpenoid that is 4,4,7,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by a (3E)-5-(5-carboxy-2-hydroxyphenyl)-3-methylpent-3-en-1-yl moiety at position 8. It is isolated from the marine sponge Acanthodendrilla and exhibits inhibitory activity against the enzyme mitogen-activated protein kinase-activated protein kinase 2 (EC 2.7.11.1). It has the role of metabolite . It has the role of protein kinase inhibitor . It has the role of anti-inflammatory agent . It is also related to or classified as octahydronaphthalenes , monohydroxybenzoic acid , meroterpenoid , carbobicyclic compound .


The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)[C@H](N)c1ccc(O)cc1</smiles> <smiles>CCCCNC(=O)[C@H](CO)NC(=O)[C@H](N)c1ccc(O)cc1</smiles> is A dipeptide consisting of N-butyl-L-serinamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen. A synthetic determinant of cefadroxil, it is a promising tool for determining in vitro cross-reactivity to cefadroxil in amoxicillin-allergic patients. It is also related to or classified as dipeptide  . It is also related to or classified as L-serine derivative .


The molecule <smiles>CCC(/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)OO)O</smiles> is an icosanoid that is (6E,8Z,11Z,14Z,16E)-icosa-6,8,11,14,16-pentaenoic acid substituted at positions 5S and 18 by hydroperoxy and hydroxy groups respectively. It has a role as a human xenobiotic metabolite. It is a lipid hydroperoxide and a hydroperoxy(hydroxy)icosapentaenoic acid. It is a conjugate acid of a (5S)-hydroperoxy-18-hydroxy-EPE(1-).


The molecule <smiles>C[C@H]1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)/C=C/[C@@H](C1=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)C</smiles> is a cytochalasan alkaloid found in Aspergillus clavatus. It has a role as an Aspergillus metabolite. It is a cytochalasan alkaloid, an organic heterotricyclic compound, an enone, a gamma-lactam, a cyclic ketone and a macrocycle.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCO</smiles> is a fatty alcohol that is 1-dodecanol substituted by methyl groups at positions 3, 7 and 11. Metabolite observed in cancer metabolism. It has a role as a human metabolite and a plant metabolite. It is an alkyl alcohol, a fatty alcohol and a primary alcohol.


The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](O)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CC(O)CCC(CC)C)O)C(=O)O</smiles> <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](O)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CC(O)CCC(CC)C)O)C(=O)O</smiles> is Squalestatin W2. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>COC=1C=C(C=CC1O)/C=C/C(=N/CCC(CN)O)/O</smiles> <smiles>COC=1C=C(C=CC1O)/C=C/C(=N/CCC(CN)O)/O</smiles> is N-(4-amino-3-hydroxybutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[O-]P(=O)=O</smiles> <smiles>[O-]P(=O)=O</smiles> is trioxidophosphate(1-). It is also related to or classified as phosphorus oxoanion , monovalent inorganic anion .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C</smiles> is N-[(4R,7S,8S)-5-[cyclopentyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(C[C@H](O)[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CCC(=C)C(C)C</smiles> <smiles>[H][C@@]1(C[C@H](O)[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CCC(=C)C(C)C</smiles> is A tetracyclic triterpenoid that is 24-methylidenelanosta-7,9(11)-diene substituted by hydroxy groups at positions 3 and 15 (3beta,15alpha stereoisomer). Isolated from Polyalthia suberosa, it exhibits anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . It is also related to or classified as diol  . It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)[C@H](N)c1ccc(O)cc1</smiles> <smiles>CCCCNC(=O)[C@H](C)NC(=O)[C@H](N)c1ccc(O)cc1</smiles> is A dipeptide consisting of N-butyl-L-alaninamide having an (R)-2-amino-2-(4-hydroxyphenyl)acetyl residue attached to its alpha-amino nitrogen. It is also related to or classified as dipeptide  . It is also related to or classified as L-alanine derivative .


The molecule <smiles>CC(C)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7-methyloctanoic acid. It derives from a 7-methyloctanoic acid. It is a conjugate acid of a 7-methyloctanoyl-CoA(4-).


The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A linear trisaccharide consisting of three D-mannose units joined by alpha-(1->2)-linkages. It is also related to or classified as mannotriose , (1->2)-alpha-D-mannooligosaccharide .


The molecule <smiles>C[C@@H]1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C</smiles> is a cyclic ether that is 16,17-dihydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one substituted by methyl groups at positions 2 and 10R, and by cyano, amino and fluoro groups at positions 3, 7 and 12 respectively. It is a small molecule inhibitor of ALK and ROS1 kinase developed by Pfizer for the treatment of ALK-positive non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of pyrazoles, a member of monofluorobenzenes, an aromatic ether, a nitrile, a member of benzamides, an azamacrocycle, an aminopyridine, a cyclic ether and an organic heterotetracyclic compound.


The molecule <smiles>C1=CC(C=C2[C@]1([C@@]3([C@@](CC2)([C@]4([C@](C[C@@H]3O)([C@]([C@@H](C4)C)(C(CO)=O)O)C)[H])[H])F)C)=O</smiles> <smiles>C1=CC(C=C2[C@]1([C@@]3([C@@](CC2)([C@]4([C@](C[C@@H]3O)([C@]([C@@H](C4)C)(C(CO)=O)O)C)[H])[H])F)C)=O</smiles> is A fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by hydroxy groups at positions 11, 17 and 21, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of  glucocorticoids. It has the role of anti-inflammatory drug . It has the role of antineoplastic agent . It has the role of xenobiotic . It has the role of immunosuppressive agent . It has the role of adrenergic agent . It has the role of antiemetic . It has the role of environmental contaminant .    It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid , fluorinated steroid .


The molecule <smiles>C(CO)(CO)O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO</smiles> <smiles>C(CO)(CO)O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO</smiles> is A glucosylglycerol consisting of a beta-D-glucosyl residue attached at position 2 of glycerol via a glycosidic bond. It has the role of Arabidopsis thaliana metabolite . It has the role of human blood serum metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as glucosylglycerol .


The molecule <smiles>C[C@@H]1CCC([C@@H](CCC(O)=O)[C@]1(C)Cc1c[nH]c2ccccc12)=C(C)C</smiles> <smiles>C[C@@H]1CCC([C@@H](CCC(O)=O)[C@]1(C)Cc1c[nH]c2ccccc12)=C(C)C</smiles> is A  terpenoid indole alkaloid that is 1H-indole substituted by cyclohexylmethyl ring at position 3 which in turn is substituted by additional methyl groups at positions 2 and 3, a propan-2-ylidene group at position 6 and a 2-carboxyethyl group at position 1. Isolated from   Greenwayodendron suaveolens, it exhibits antibacterial activity. It has the role of metabolite . It has the role of antibacterial agent . It is also related to or classified as monocarboxylic acid , sesquiterpenoid , terpenoid indole alkaloid .


The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)[C@H](N)c1ccccc1</smiles> <smiles>CCCCNC(=O)[C@H](CS)NC(=O)[C@H](N)c1ccccc1</smiles> is A dipeptide consisting of N-butyl-L-cysteinamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen. It is also related to or classified as dipeptide  . It is also related to or classified as L-cysteine derivative .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide. 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)C2=NC=CS2)NC=O</smiles> is an aromatic ketone in which the two substituents attached to the carbonyl group are 2-formamidophenyl and thiazol-2-yl. It has a role as a metabolite. It is a member of 1,3-thiazoles and an aromatic ketone. It derives from a 2-formylphenylformamide.


The molecule <smiles>Oc1ccc(O)nc1</smiles> <smiles>Oc1ccc(O)nc1</smiles> is A dihydroxypyridine that is pyridine substituted by hydroxy groups at positions 2 and 5. It has the role of mouse metabolite . It is also related to or classified as dihydroxypyridine .


The molecule <smiles>C([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O</smiles> is a lyxonate that is the conjugate base of D-lyxonic acid, obtained by the deprotonation of the carboxy group. It is a conjugate base of a D-lyxonic acid. It is an enantiomer of a L-lyxonate.


The molecule <smiles>[H][C@@]12CC(=O)N3c4ccccc4[C@]45C[C@@H](N6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H])C1=C[C@@]2([H])[C@@]3([H])C[C@]4([H])N(CC[C@@]44c5ccccc5N(C1=O)[C@@]24[H])C\C3=C\CO</smiles> <smiles>[H][C@@]12CC(=O)N3c4ccccc4[C@]45C[C@@H](N6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H])C1=C[C@@]2([H])[C@@]3([H])C[C@]4([H])N(CC[C@@]44c5ccccc5N(C1=O)[C@@]24[H])C\C3=C\CO</smiles> is A bisindole alkaloid with a strychnine substructure isolated from the roots of Strychnos icaja and has been shown to exhibit antiplasmodial activity. It has the role of metabolite . It has the role of antiplasmodial drug . It is also related to or classified as primary alcohol  . It is also related to or classified as ring assembly , bisindole alkaloid .


The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)[C@H](N)c1ccccc1</smiles> <smiles>CCCCNC(=O)[C@H](CO)NC(=O)[C@H](N)c1ccccc1</smiles> is A dipeptide consisting of N-butyl-L-serinamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen. It is also related to or classified as L-serine derivative .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]</smiles> is a pyrimidine 2',3'-dideoxyribonucleoside compound having a 3'-azido substituent and thymine as the nucleobase. It has a role as an antiviral drug, an antimetabolite and a HIV-1 reverse transcriptase inhibitor. It is a pyrimidine 2',3'-dideoxyribonucleoside and an azide.


The molecule <smiles>CN1CCC(=C2C3=C(C=CC=N3)CCC4=CC=CC=C24)CC1.C(=C\\C(=O)O)\\C(=O)O.C(=C\\C(=O)O)\\C(=O)O</smiles> is the dimaleate salt of azatadine. It has a role as a H1-receptor antagonist and an anti-allergic agent. It contains an azatadine.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O)O)O</smiles> is a linear amino trisaccharide comprising an N-glycoloyl-alpha-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H][C@]12C[C@]3([H])N(C\C1=C\C)[C@]([H])(C[C@@]31c3ccccc3N3C(=O)CC=C2[C@@]13[H])[C@]1([H])C(=O)N2c3ccccc3[C@]34CCN5CC6=CCO[C@]1([H])[C@]([H])([C@@]6([H])C[C@@]35[H])[C@]24[H]</smiles> <smiles>[H][C@]12C[C@]3([H])N(C\C1=C\C)[C@]([H])(C[C@@]31c3ccccc3N3C(=O)CC=C2[C@@]13[H])[C@]1([H])C(=O)N2c3ccccc3[C@]34CCN5CC6=CCO[C@]1([H])[C@]([H])([C@@]6([H])C[C@@]35[H])[C@]24[H]</smiles> is A  bisindole alkaloid with a strychnine substructure isolated from the roots of Strychnos icaja and has been shown to exhibit antiplasmodial activity. It has the role of metabolite . It has the role of antiplasmodial drug . It is also related to or classified as ring assembly , bisindole alkaloid .


The molecule <smiles>[H][C@]12CC[C@@]3(C)CCC[C@](O)(C3)[C@]1([H])CC2(C)C</smiles> <smiles>[H][C@]12CC[C@@]3(C)CCC[C@](O)(C3)[C@]1([H])CC2(C)C</smiles> is A carbotricyclic compound that is tricyclo[6.3.1.0(2,5)]dodecane which is substituted by a hydroxy group at position 1 and by methyl groups at positions 4, 4, and 8 (the  1S,2R,5S,8R-diastereoisomer). It has the role of bacterial metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesquiterpenoid , carbotricyclic compound .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3CCOCC3)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3CCOCC3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)C</smiles> is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions and in which the hydroxy group at position 20 has been converted to the corresponding beta-D-xylopyranosyl-beta-D-glucopyranoside. It has a role as an antineoplastic agent and a plant metabolite. It is a ginsenoside, a tetracyclic triterpenoid, a beta-D-glucoside, a disaccharide derivative and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a (20S)-protopanaxadiol. It derives from a hydride of a dammarane.


The molecule <smiles>CCCCCCCCCC1=COC2(C1=O)CC(C(O2)(CC(=O)O)C(=O)O)C(=O)O</smiles> is an oxaspiro compound that is 1,6-dioxaspiro[4.4]non-2-en-4-one substituted by a carboxymethyl group at position 2, carboxy groups at positions 2 and 3, an oxo group at position 9 and a nonyl group at position 8. Isolated from the culture broth of the fungus Talaromyces trachyspermus, it exhibits inhibitory activity against the enzyme heparanase. It has a role as a fungal metabolite and an EC 3.2.1.166 (heparanase) inhibitor. It is an oxaspiro compound and a tricarboxylic acid.


The molecule <smiles>[H][C@]12CC[C@](C)(O)[C@@H](CC3=CC(=O)C=C(OC)C3=O)[C@]1(C)CC[C@@]1([H])[C@]3(C)CCC[C@]21COC3=O</smiles> <smiles>[H][C@]12CC[C@](C)(O)[C@@H](CC3=CC(=O)C=C(OC)C3=O)[C@]1(C)CC[C@@]1([H])[C@]3(C)CCC[C@]21COC3=O</smiles> is A diterpenoid that is 15,17-epoxypodocarpan-15-one substituted by a hydroxy group at position 13, methyl groups at positions 8 and 13 and a (5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl group at position 14 (the 13alpha,14beta stereoisomer). Isolated from the marine sponge Petrosia corticata, it exhibits  antineoplastic activity. It has the role of antineoplastic agent . It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as diterpenoid  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as enol ether  . It is also related to or classified as p-quinones , meroterpenoid .


The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)[C@H](N)c1ccccc1</smiles> <smiles>CCCCNC(=O)[C@H](C)NC(=O)[C@H](N)c1ccccc1</smiles> is A dipeptide consisting of N-butyl-L-alaninamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen. It is also related to or classified as dipeptide  . It is also related to or classified as L-alanine derivative .


The molecule <smiles>CC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETrE that is (5Z,8Z,11Z)-icosatrienoic acid substituted at position 19 by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a HETrE and an (omega-1)-hydroxy fatty acid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 19-HETrE(1-).


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CCN)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside that is 2'-deoxyuridine in which the hydrogen at position 5 has been replaced by a 2-aminoethyl group. It is a thymidine hypermodification replacing 30% of thymidine in the DNA of the Pseudomonas phage M6. It is a pyrimidine 2'-deoxyribonucleoside and a primary amino compound. It derives from a 2'-deoxyuridine.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O</smiles> is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactofuranoside. It is a glycoside and a glycosylgalactose. It derives from a beta-D-galactose and a beta-D-galactofuranose.


The molecule <smiles>[Zn+2].S1C(=N[C@](C1)(C(=O)[O-])C)C([C@@H](O)[C@H]2N([C@@H]([C@@H]3N=C(C4=C([O-])C=CC=C4CCCCC)SC3)SC2)C)(C)C</smiles> <smiles>[Zn+2].S1C(=N[C@](C1)(C(=O)[O-])C)C([C@@H](O)[C@H]2N([C@@H]([C@@H]3N=C(C4=C([O-])C=CC=C4CCCCC)SC3)SC2)C)(C)C</smiles> is Micacocidin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCOC(=O)\C=C(C)\C=C\C=C(C)\C=C\c1c(C)cc(OC)c(C)c1C</smiles> <smiles>CCOC(=O)\C=C(C)\C=C\C=C(C)\C=C\c1c(C)cc(OC)c(C)c1C</smiles> is etretinate. It has the role of keratolytic drug . It is also related to or classified as ethyl ester  . It is also related to or classified as retinoid  . It is also related to or classified as enoate ester  .


The molecule <smiles>[H][C@@]12CC[C@H](C)[C@@]3(C)Cc4c(OC)ccc(O)c4O[C@@]13CCCC2(C)C</smiles> <smiles>[H][C@@]12CC[C@H](C)[C@@]3(C)Cc4c(OC)ccc(O)c4O[C@@]13CCCC2(C)C</smiles> is A sesquiterpenoid that is 1,2,3,4,4a,5,6,7,7a,8-decahydrobenzo[d]xanthene substituted by a hydroxy group at position 12, methyl groups at positions 4, 4, 7 and 7a and a methoxy group at position 9 (the 4aS,7S,7aR,13aS stereoisomer). Isolated from  Strongylophora hartmani, it exhibits activity against the influenza virus. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor .  It is also related to or classified as phenols  . It is also related to or classified as sesquiterpenoid , aromatic ether , organic heterotetracyclic compound .


The molecule <smiles>C[C@H]1O[C@H](O)[C@H](O)[C@H]([C@H]1O)N(C)C</smiles> <smiles>C[C@H]1O[C@H](O)[C@H](O)[C@H]([C@H]1O)N(C)C</smiles> is A hexosamine having a 3-dimethylamino-3,6-dideoxy-alpha-D-galactose structure, the amino sugar constituent of ravidomycin and other antibiotics. It is also related to or classified as hexosamine  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It is a 1,2-diacyl-sn-glycerol and a 1-oleoyl-2-palmitoylglycerol.


The molecule <smiles>O=C(O)[C@H]1[C@H](C/C=C\CCCCCC)C1</smiles> <smiles>O=C(O)[C@H]1[C@H](C/C=C\CCCCCC)C1</smiles> is Toblerol C. It is also related to or classified as carboxylic acid  . It is also related to or classified as cyclopropanes .


The molecule <smiles>C(CO)N(CCO)CCS(=O)(=O)O</smiles> is a Good's buffer substance, pKa = 7.15 at 20 ℃. It is a BES and an amino sulfonic acid. It is a conjugate acid of a 2-[bis(2-hydroxyethyl)amino]ethanesulfonate. It is a tautomer of a 2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate.


The molecule <smiles>OC(=O)CCC(O)(CC(O)=O)C(O)=O</smiles> <smiles>OC(=O)CCC(O)(CC(O)=O)C(O)=O</smiles> is homocitric acid. It is a conjugate acid of homocitrate(1-) . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>COc1c(C)c(C[C@@H](C)O)c2[nH]c3ccccc3c2c1OC</smiles> <smiles>COc1c(C)c(C[C@@H](C)O)c2[nH]c3ccccc3c2c1OC</smiles> is A carbazole alkaloid that is 9H-carbazole substituted by a methyl group at position 2, methoxy groups at positions 3 and 4 and a (2S)-2-hydroxypropyl group at position 1. Isolated from mycelial solid culture of Streptoverticillium morookaense, it exhibits antifungal activity. It has the role of metabolite . It has the role of antifungal agent .  It is also related to or classified as secondary alcohol  . It is also related to or classified as aromatic ether , carbazole alkaloid .


The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)Cc1cccs1</smiles> <smiles>CCCCNC(=O)[C@H](CS)NC(=O)Cc1cccs1</smiles> is A cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and 2-thienylacetic acid.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as thiophenes , L-cysteine derivative .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=NC=CS3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=NC=CS3)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. 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](CO)O)O)C(=O)[O-]</smiles> is a member of the class of ribonates that is the conjugate base of 2-deoxy-D-ribonic acid. It has a role as a human metabolite. It is a conjugate base of a 2-deoxy-D-ribonic acid.


The molecule <smiles>OC[C@H](COP(O)(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@H](COP(O)(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A glucosylglycerol phosphate consisting of sn-glycerol 3-phosphate having a beta-D-glucosyl residue attached at position 2. It is a conjugate acid of 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate(2-) . It is also related to or classified as glucosylglycerol phosphate .


The molecule <smiles>C/C(=C\\CC/C(=C/C(=O)[O-])/C)/CC[C@@H]1C(O1)(C)C</smiles> is a polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of juvenile hormone III acid; major species at pH 7.3. It is a conjugate base of a juvenile hormone III acid.


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 6 by a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 3 by a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>[H]C(=O)[C@H](F)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H]C(=O)[C@H](F)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is 2-deoxy-2-fluoro-aldehydo-D-glucose. Its functional parent is aldehydo-D-glucose . It is also related to or classified as aldehyde  . It is also related to or classified as 2-deoxy-2-fluoro-D-glucose  .


The molecule <smiles>C[C@@H](O)CSCCS(O)(=O)=O</smiles> <smiles>C[C@@H](O)CSCCS(O)(=O)=O</smiles> is (R)-2-hydroxypropyl-CoM. It is a conjugate acid of (R)-2-hydroxypropyl-CoM(1-) . It is also related to or classified as 2-hydroxypropyl-CoM  .


The molecule <smiles>CC(=O)c1cc(C)[nH]c(=O)c1</smiles> <smiles>CC(=O)c1cc(C)[nH]c(=O)c1</smiles> is A pyridone that is pyridin-2(1H)-one substituted by an acetyl group at position 4 and a methyl group at position 6. It is isolated from the fermentation broth of Streptomyces sp. KORDI-3238 and exhibits moderate cytotoxicity against a number of human cancer cell lines. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It is also related to or classified as pyridone , methyl ketone , aromatic ketone .


The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)Cc1cccs1</smiles> <smiles>CCCCNC(=O)[C@H](CO)NC(=O)Cc1cccs1</smiles> is A L-serine derivative obtained by formal condensation between N-butyl-L-serinamide and 2-thienylacetic acid.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as thiophenes , L-serine derivative .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCC(=O)O</smiles> is a C16 fatty acid having a (Z)-double bond at the 7-position; marker of early life stage mortality in trout and of physiologically active autotrophic bacteria in complex microbial communities. It is a conjugate acid of a (7Z)-hexadecenoate.


The molecule <smiles>C[C@H](C(=O)N[C@H](C)C(=O)[O-])[NH3+]</smiles> is a dipeptide zwitterion that is the zwitterionic form of D-alanyl-D-alanine arising from migration of a proton from the OH of the carboxy terminus to the amino terminus. It has a role as an Escherichia coli metabolite. It is a tautomer of a D-alanyl-D-alanine.


The molecule <smiles>CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@@H]1C)C)OC)C</smiles> is (5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-14-(1-oxopropylamino)-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCC[C@@H](O)[C@H](C)[C@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)[C@@H](C)O</smiles> <smiles>CCCCCCCCCCCCC[C@@H](O)[C@H](C)[C@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)[C@@H](C)O</smiles> is A 13-membered cyclodepsipeptide isolated from the culture broth of Penicillium sp. It exhibits significant immunosuppressive effect on T-cell activiation. It has the role of immunosuppressive agent . It has the role of Penicillium metabolite . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as macrocycle  .


The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)Cc1cccs1</smiles> <smiles>CCCCNC(=O)[C@H](C)NC(=O)Cc1cccs1</smiles> is an L-alanine derivative obtained by formal condensation between N-butyl-L-alaninamide and 2-thienylacetic acid. It is also related to or classified as secondary carboxamide  . It is also related to or classified as thiophenes , L-alanine derivative .


The molecule <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@@H]([C@@H](CC[C@]13CO3)OC(=O)\C=C\C=C\C=C\C=C\C=C\C)OC</smiles> <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@@H]([C@@H](CC[C@]13CO3)OC(=O)\C=C\C=C\C=C\C=C\C=C\C)OC</smiles> is prefumagillin.   It is also related to or classified as carboxylic ester  . It is also related to or classified as spiro-epoxide , organooxygen heterocyclic antibiotic , meroterpenoid .


The molecule <smiles>C1=CC=C(C=C1)N=NC2=CC=CC=C2</smiles> is a molecule whose structure comprises two phenyl rings linked by a N=N double bond; the parent compound of the azobenzene class of compounds.


The molecule <smiles>C1=NC(=C(N1)C(=O)O)NC(=O)N</smiles> is an imidazole-4-carboxylic acid compound having a ureido substituent at the 5-position. It is an imidazole-4-carboxylic acid and a member of ureas.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3CCOCC3)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3CCOCC3)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a hydroxycoumarin that is the 6-O-beta-D-glucoside of esculetin. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside and a hydroxycoumarin. It derives from an esculetin.


The molecule <smiles>CCCCCCCCCCCCC[C@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)[C@H]1C)C(C)C)[C@@H](C)O</smiles> <smiles>CCCCCCCCCCCCC[C@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)[C@H]1C)C(C)C)[C@@H](C)O</smiles> is A 15-membered cyclodepsipeptide isolated from the culture broth of Penicillium sp. It exhibits significant immunosuppressive effect on T-cell activiation. It has the role of immunosuppressive agent . It has the role of Penicillium metabolite . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as macrocycle  .


The molecule <smiles>CCCCNC(=O)C(NC(=O)C(=N/OC)\c1csc(N)n1)C(OC)OC</smiles> <smiles>CCCCNC(=O)C(NC(=O)C(=N/OC)\c1csc(N)n1)C(OC)OC</smiles> is A monocarboxylic acid amide obtained by formal condensation between N-butyl-3,3-dimethoxyalaninamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is also related to or classified as secondary carboxamide  . It is also related to or classified as oxime O-ether  . It is also related to or classified as 1,3-thiazoles , acetal .


The molecule <smiles>CC1=C(C2=CC=CC=C2N1)CC[NH2+]CC3=CC=C(C=C3)/C=C/C(=O)NO</smiles> is an organic cation obtained by protonation of the secondary amino function of panobinostat. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a panobinostat.


The molecule <smiles>CN(CCCCC(=O)O)C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]</smiles> is a C-nitro compound that is a stilbene derivative having an N-methyl,N-5-carboxypentylamino group at the 4-position and a nitro substituent at the 4'-position. It has a role as an epitope. It is a monocarboxylic acid, a tertiary amine and a C-nitro compound. It derives from a hydride of a trans-stilbene.


The molecule <smiles>[O-]C(=O)C#C</smiles> <smiles>[O-]C(=O)C#C</smiles> is an acetylenic fatty acid anion and the conjugate base of propynoic acid, arising from deprotonation of the carboxylic acid group. It is also related to or classified as short-chain fatty acid anion  .  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as acetylenic fatty acid anion .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)CCCC(C)(C)O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)CCCC(C)(C)O</smiles> is A cholestanoid that is cholest-4-ene substituted by hydroxy groups at positions 20 and 25 and an oxo group at position 3. Isolated from Stachyurus himalaicus, it exhibits cytotoxic activity against human Hela cell lines. It has the role of metabolite . It has the role of antineoplastic agent .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 20-hydroxy steroid , 25-hydroxy steroid , cholestanoid .


The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)C(=N/OC)\c1csc(N)n1</smiles> <smiles>CCCCNC(=O)[C@H](CS)NC(=O)C(=N/OC)\c1csc(N)n1</smiles> is an  amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-cysteinamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid.  It is also related to or classified as oxime O-ether  . It is also related to or classified as amino acid amide , 1,3-thiazoles , L-cysteine derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(2-).


The molecule <smiles>C1=CC=C(C=C1)C2=C(C(=C3C4=CC=CC5=C4C(=CC=C5)C3=C2C6=CC=C(C=C6)Br)C7=CC=C(C=C7)Br)C8=CC=CC=C8</smiles> is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by phenyl groups. It derives from a hydride of a fluoranthene.


The molecule <smiles>O=C1N2[C@](OC[C@@H]2C(=O)O)(CC=3C1=C(O)C=4C5=C(O)C=6C(=O)C7=C(C(O[C@@H]8O[C@@H]([C@@H](OC)[C@@H]([C@H]8OC)OC)C)=CC=C7)OC6C(=C5CCC4C3)O)C</smiles> <smiles>O=C1N2[C@](OC[C@@H]2C(=O)O)(CC=3C1=C(O)C=4C5=C(O)C=6C(=O)C7=C(C(O[C@@H]8O[C@@H]([C@@H](OC)[C@@H]([C@H]8OC)OC)C)=CC=C7)OC6C(=C5CCC4C3)O)C</smiles> is Arixanthomycin A. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)NN</smiles> is 3-(3,4-Dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used (commonly as its hydrate) in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa. It has a role as an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor, an antiparkinson drug and a dopaminergic agent. It is a member of hydrazines, a monocarboxylic acid and a member of catechols.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is N-[(4R,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CS(O)(=O)=O.[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34</smiles> <smiles>CS(O)(=O)=O.[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34</smiles> is bromocriptine methanesulfonate. It has the role of antiparkinson drug . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>[H][C@@]12[C@@H](C)C(=O)[C@H](CC)[C@@]1([H])[C@](CC)(C(O)=O)[C@@](CC)(C=C2CC)\C=C\c1ccccc1</smiles> <smiles>[H][C@@]12[C@@H](C)C(=O)[C@H](CC)[C@@]1([H])[C@](CC)(C(O)=O)[C@@](CC)(C=C2CC)\C=C\c1ccccc1</smiles> is A carbobicyclic compound that is 2,3,3a,4,5,7a-hexahydro-1H-indene substituted by ethyl groups at positions 3, 4, 5 and 7, a methyl group at position 1, an oxo group at position 2, a 2-phenylethenyl group at position 5 and a carboxy group at position 4 (the 1R,3R,3aS,4S,5R,7aS stereoisomer). Isolated from Plakortis angulospiculatus, it exhibits cytotoxicity against human breast cancer MCF-7 cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as styrenes , oxo monocarboxylic acid , carbobicyclic compound , cyclic ketone .


The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)C(=N/OC)\c1csc(N)n1</smiles> <smiles>CCCCNC(=O)[C@H](CO)NC(=O)C(=N/OC)\c1csc(N)n1</smiles> is an amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-serinamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid.  It is also related to or classified as oxime O-ether  . It is also related to or classified as amino acid amide , 1,3-thiazoles , L-serine derivative .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)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)O)NC(=O)C)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(=O)C)CO)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)O)O)CO)O)NC(=O)C)O)O</smiles> is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranosyl, residues by (2->3), (1->3), (1->3) and (1->4) glycosidic linkages. The galactosyl residue attached to the neuraminic acid is glycosylated at position 4 by a beta-D-acetamidogalactosyl residue, while the other galactosiyl residue has been glycosylated at position 4 by a beta-D-galactopyranosyl-(1->3)-2-acetamido-beta-D-galactopyranosyl residue. It is a member of neuraminic acids and an octasaccharide derivative. It derives from a beta-D-GalpNAc-(1->4)-[beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp.


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)[O-])C)CCC(=O)O.CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)[O-].[Fe].[Fe]</smiles> is a dimer of hematin in which an iron-oxygen bond links the central iron of one hematin to the oxygen of one of the carboxylates of the adjacent hematin.


The molecule <smiles>CC=C</smiles> <smiles>CC=C</smiles> is an alkene that is propane with a double bond at position 1. It has the role of xenobiotic . It has the role of refrigerant .  It is also related to or classified as alkene  . It is also related to or classified as gas molecular entity .


The molecule <smiles>[H][C@]12C[C@]3([H])N(C\C1=C\C)[C@H]1C[C@@]4([C@H](OC(C)=O)C21)c1ccccc1N=C34</smiles> <smiles>[H][C@]12C[C@]3([H])N(C\C1=C\C)[C@H]1C[C@@]4([C@H](OC(C)=O)C21)c1ccccc1N=C34</smiles> is vinorine. Its functional parent is ajmaline . It is also related to or classified as acetate ester  .


The molecule <smiles>CCCCCCCCCC\C=C/[C@H](O)CC[C@@H](O)[C@H](N)CO</smiles> <smiles>CCCCCCCCCC\C=C/[C@H](O)CC[C@@H](O)[C@H](N)CO</smiles> is A sphingoid that is octadec-7-ene substituted by an amino group at position 2 and hydroxy groups at positions 1, 3 and 6 (the 2R,3R,6R,7Z stereoisomer). It is isolated from the marine sponge Haliclona. It has the role of metabolite .  It is also related to or classified as sphingoid  . It is also related to or classified as amino alcohol .


The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)C(=N/OC)\c1csc(N)n1</smiles> <smiles>CCCCNC(=O)[C@H](C)NC(=O)C(=N/OC)\c1csc(N)n1</smiles> is an amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-alaninamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid.  It is also related to or classified as oxime O-ether  . It is also related to or classified as amino acid amide , 1,3-thiazoles , L-alanine derivative .


The molecule <smiles>CC(=O)OC1=C(C=C(C=C1OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC(=O)C)OC)OC</smiles> is a lignin that is the diacetate ester of syringylresinol. It is a lignan, a dimethoxybenzene, an acetate ester and a syringaresinol.


The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)O)OP(=O)([O-])[O-])O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribofuranose-2,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a D-ribofuranose-2,5-bisphosphate.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is (E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate. It is a conjugate acid of (E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate(3-) . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>C[C@H](O)CSCCS(O)(=O)=O</smiles> <smiles>C[C@H](O)CSCCS(O)(=O)=O</smiles> is (S)-2-hydroxypropyl-CoM. It is a conjugate acid of (S)-2-hydroxypropyl-CoM(1-) . It is also related to or classified as 2-hydroxypropyl-CoM  .


The molecule <smiles>CC(C)CC(=O)OC(c1ccccc1)c1cc(O)c(C(O)=O)c(=O)[nH]1</smiles> <smiles>CC(C)CC(=O)OC(c1ccccc1)c1cc(O)c(C(O)=O)c(=O)[nH]1</smiles> is A carboxylic ester obtained by the formal condensation of the benzylic hydroxy group of 4-hydroxy-6-[hydroxy(phenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid with 3-methylbutanoic acid. It is isolated from the culture broth of Penicillium sp. SPF-32629 and acts as an inhibitor of the enzyme chymase (EC 3.4.21.39). It has the role of antimicrobial agent . It has the role of EC 3.4.21.39 (chymase) inhibitor . It has the role of Penicillium metabolite .  It is also related to or classified as carboxylic ester  . It is also related to or classified as monocarboxylic acid , monohydroxypyridine , pyridone .


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C</smiles> is the pentacyclic triterpenoid that is the 11-oxo derivative of beta-amyrin. Its functional parent is beta-amyrin . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>CSCCCCCCCC[C@@H](C(=O)O)N</smiles> is an L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a hexahomomethionine. It is a tautomer of a hexahomomethionine zwitterion.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxyoctadecenoate resulting from the deprotonation of the carboxy group of 2-hydroxyoleic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxyoleic acid.


The molecule <smiles>C[C@H]1C(=O)[C@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O</smiles> is a GDP-4-dehydro-L-fucose in which the anomeric centre of the fucose portion has beta-configuration. An intermediate formed during the de novo synthesis of GDP-L-fucose. It has a role as a mammalian metabolite.


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


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O</smiles> is a glycosylglucose that is D-glucopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-galactoside. It is a glycosylglucose and an alpha-D-galactoside.


The molecule <smiles>CC(C)CC(=O)OC(c1ccccc1)c1cc(O)cc(=O)[nH]1</smiles> <smiles>CC(C)CC(=O)OC(c1ccccc1)c1cc(O)cc(=O)[nH]1</smiles> is A carboxylic ester obtained by the formal condensation of the secondary hydroxy group of 4-hydroxy-6-[hydroxy(phenyl)methyl]pyridin-2(1H)-one with 3-methylbutanoic acid. It is isolated from the culture broth of Penicillium sp. SPF-32629 and acts as an inhibitor of the enzyme chymase (EC 3.4.21.39). It has the role of antimicrobial agent . It has the role of EC 3.4.21.39 (chymase) inhibitor . It has the role of Penicillium metabolite . It is also related to or classified as carboxylic ester  . It is also related to or classified as monohydroxypyridine , pyridone .


The molecule <smiles>CCCCNC(=O)C(NC(=O)C(=N/OC)\c1ccco1)C(OC)OC</smiles> <smiles>CCCCNC(=O)C(NC(=O)C(=N/OC)\c1ccco1)C(OC)OC</smiles> is A monocarboxylic acid amide obtained by formal condensation between N-butyl-3,3-dimethoxyalaninamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as oxime O-ether  . It is also related to or classified as furans , acetal .


The molecule <smiles>CC(=CCC/C(=C/CC1=C2C(=C3C(=C1O)C[C@@H](C(O3)(C)C)O)C(=O)C4=C(O2)C=CC(=C4)O)/C)C</smiles> is a member of the class of pyranoxanthones that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 3, 5 and 10, geminal methyl groups at position 2 and a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 6. It has been isolated from the stems of Cratoxylum cochinchinense. It has a role as a metabolite and a plant metabolite. It is a member of pyranoxanthones, a member of phenols and a secondary alcohol.


The molecule <smiles>O=C1CNC(=O)CN1</smiles> <smiles>O=C1CNC(=O)CN1</smiles> is A cyclic peptide that is piperazine in which the hydrogens at positions 2 and 5 are replaced by oxo groups. It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as cyclic peptide .


The molecule <smiles>C1=C([C@H]([C@@H]([C@@H]([C@H]1Cl)Cl)Cl)Cl)Cl</smiles> is a chlorocyclohexene that is cyclohexene which carries 5 chlorines at positions 1,3,4,5 and 6, respectively. It has (3S,4R,5R,6S) configuration. It is an enantiomer of a (3R,4S,5S,6R)-1,3,4,5,6-pentachlorocyclohexene.


The molecule <smiles>[H][C@]1([18F])[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1([18F])[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is 2-deoxy-2-((18)F)fluoro-beta-D-glucose. It is also related to or classified as 2-deoxy-2-fluoro-beta-D-glucose  . It is also related to or classified as 2-deoxy-2-((18)F)fluoro-D-glucopyranose  .


The molecule <smiles>CC(=O)NC=C(C(CO)C(O)=O)C(O)=O</smiles> <smiles>CC(=O)NC=C(C(CO)C(O)=O)C(O)=O</smiles> is A dicarboxylic acid that is succinic acid substituted at position 2 by an acetamidomethylidene group and at position 3 by a hydroxymethyl group. Its functional parent is succinic acid . It is a conjugate acid of 3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-) . It is also related to or classified as primary alcohol  . It is also related to or classified as dicarboxylic acid , 3-hydroxy carboxylic acid .


The molecule <smiles>C[C@@H]1Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2[C@@H](O)[C@H]1C)-c1ccccc1</smiles> <smiles>C[C@@H]1Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2[C@@H](O)[C@H]1C)-c1ccccc1</smiles> is A member of the class of coumarins that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a phenyl group at position 4, methyl groups at positions 6, 6, 10 and 11 and a hydroxy group at position 12 (the 10S,11R,12S stereoisomer). Isolated from  Calophyllum brasiliense and Calophyllum soulattri, it exhibits anti-HIV activity. It has the role of metabolite . It has the role of HIV-1 reverse transcriptase inhibitor .  It is also related to or classified as secondary alcohol  . It is also related to or classified as coumarins .


The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)C(=N/OC)\c1ccco1</smiles> <smiles>CCCCNC(=O)[C@H](CS)NC(=O)C(=N/OC)\c1ccco1</smiles> is A  monocarboxylic acid amide obtained by formal condensation between N-butyl-L-cysteinamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as oxime O-ether  . It is also related to or classified as furans , L-cysteine derivative .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O</smiles> is a 3beta sterol that is 5alpha-androstane which is substituted by beta-hydroxy groups at positions 3 and 17 and by an alpha-hydroxy group at position 7. It has a role as a mammalian metabolite. It is a triol, a 7alpha-hydroxy steroid, a 3beta-sterol and a 17beta-hydroxy steroid. It derives from a 5alpha-androstane.


The molecule <smiles>[H]C(=O)CCC(=O)C(O)=O</smiles> <smiles>[H]C(=O)CCC(=O)C(O)=O</smiles> is 2,5-dioxopentanoic acid. Its functional parent is valeric acid . It is a conjugate acid of 2,5-dioxopentanoate . It is also related to or classified as aldehyde  . It is also related to or classified as dioxo monocarboxylic acid .


The molecule <smiles>CCCCCC(/C=C/C(C(C/C=C\\C/C=C\\CCCC(=O)O)O)O)O</smiles> is a trihydroxyicosatrienoic acid that is (5Z,8Z,13E)-icosatrienoic acid in which the three hydroxy groups are located at positions 11, 12 and 15. It has a role as a mouse metabolite. It is a trihydroxyicosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of an 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoate.


The molecule <smiles>O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[H][C@@]1(O[Sb]2(O)(O[C@@H](C([O-])=O)[C@@]1([H])O2)O[Sb]12([O-])O[C@@H](C([O-])=O)[C@@]([H])(O1)[C@]([H])(O2)[C@H](O)CO)[C@H](O)CO</smiles> <smiles>O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[H][C@@]1(O[Sb]2(O)(O[C@@H](C([O-])=O)[C@@]1([H])O2)O[Sb]12([O-])O[C@@H](C([O-])=O)[C@@]([H])(O1)[C@]([H])(O2)[C@H](O)CO)[C@H](O)CO</smiles> is A D-gluconate adduct of indefinite composition containing between 30 and 34% of antimony(V), calculated with reference to dried and methanol-free substance. It is used as a treatment for leishmaniasis. It has the role of antineoplastic agent . It has the role of antileishmanial agent . It is also related to or classified as D-gluconate adduct .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](CC(C)=C[C@H]2c2c(O)cc(cc2O)-c2cc3ccc(O)cc3o2)c2ccc(O)cc2O)c1O</smiles> <smiles>CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](CC(C)=C[C@H]2c2c(O)cc(cc2O)-c2cc3ccc(O)cc3o2)c2ccc(O)cc2O)c1O</smiles> is A member of the class of 1-benzofurans isolated from Sorocea muriculata that has been shown to exhibit antibacterial activity against methicillin-resistant Staphylococcus aureus. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antifungal agent . It is also related to or classified as resorcinols , 1-benzofurans , aromatic ketone .


The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)C(=N/OC)\c1ccco1</smiles> <smiles>CCCCNC(=O)[C@H](CO)NC(=O)C(=N/OC)\c1ccco1</smiles> is A  monocarboxylic acid amide obtained by formal condensation between N-butyl-L-serinamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as oxime O-ether  . It is also related to or classified as furans , L-serine derivative .


The molecule <smiles>[CH-]1[CH-][CH-][C-]([CH-]1)CCN2C(=O)C=CC2=O.[CH-]1C=CC=C1.[Fe]</smiles> is a member of pyrroles, a member of ferrocenes and a member of maleimides. It derives from a maleimide. It derives from a hydride of a ferrocene.


The molecule <smiles>[H][C@@]12C=C(C)CC[C@@]11[C@H](C)CCC1=C(C)CC[C@@H]2C(C)C</smiles> <smiles>[H][C@@]12C=C(C)CC[C@@]11[C@H](C)CCC1=C(C)CC[C@@H]2C(C)C</smiles> is A diterpene produced by a bacterial diterpene synthase from Allokutzneria albata. It has the role of bacterial metabolite . It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin , carbotricyclic compound .


The molecule <smiles>CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C4C(=O)C[C@@H](C5)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a delta-lactone, a 3beta-hydroxy steroid, a monosaccharide derivative and a steroid saponin.


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O</smiles> is keto-3-deoxy-D-manno-octulosonic acid. It is a conjugate acid of keto-3-deoxy-D-manno-octulosonate . It is also related to or classified as 3-deoxy-D-manno-octulosonic acid .


The molecule <smiles>[H][C@]12CC(C)=C[C@]3([H])c4c(O)cc(cc4O[C@@](Oc4cc(O)ccc14)(c1ccc(O)c4C=CC(C)(C)Oc14)[C@@]23[H])-c1cc2ccc(O)cc2o1</smiles> <smiles>[H][C@]12CC(C)=C[C@]3([H])c4c(O)cc(cc4O[C@@](Oc4cc(O)ccc14)(c1ccc(O)c4C=CC(C)(C)Oc14)[C@@]23[H])-c1cc2ccc(O)cc2o1</smiles> is an organic heteropentacyclic compound isolated from Sorocea muriculata and has been shown to exhibit antibacterial activity against methicillin-resistant Staphylococcus aureus. It has the role of metabolite . It has the role of antibacterial agent .  It is also related to or classified as phenols  . It is also related to or classified as chromenes , organic heteropentacyclic compound , 1-benzofurans .


The molecule <smiles>[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC[C@](C)(O)C=C</smiles> <smiles>[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC[C@](C)(O)C=C</smiles> is an edaxadiene in which the carbon bearing the hydroxy group has S configuration. It is also related to or classified as edaxadiene  .


The molecule <smiles>CC1=CC2=C(C(=C3CCN(CC3)C(=O)CC4=CC=NC=C4)C5=C(CC2)C=C(C=C5)Cl)N=C1</smiles> is a benzocycloheptapyridine that consists of 8-chloro-3-methyl-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine bearing a 1-(pyridin-4-ylacetyl)piperidin-4-ylidene group at position 11. It is an organochlorine compound, a benzocycloheptapyridine, a N-acylpiperidine and a member of pyridines.


The molecule <smiles>CC(C)C[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)N</smiles> is an L-leucine derivative that is the ester obtained by formal condensation of the carboxy group of L-leucine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-leucine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=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 (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-).


The molecule <smiles>OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@@H]1O</smiles> is 2-deoxy-2-fluoro-D-glucopyranose. Its functional parent is D-glucopyranose . It is also related to or classified as 2-deoxy-2-fluoro-D-glucose  . It is also related to or classified as 2-deoxy-2-fluorohexopyranose  .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=N3)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=N3)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)=CCOc1cc(O)c2C(=O)CC(Oc2c1CC=C(C)C)c1ccc(O)cc1O</smiles> <smiles>CC(C)=CCOc1cc(O)c2C(=O)CC(Oc2c1CC=C(C)C)c1ccc(O)cc1O</smiles> is A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 2' and 4', a prenyl group at position 8 and a prenyloxy group at position 7. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity towards KB epidermoid carcinoma cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)C(=N/OC)\c1ccco1</smiles> <smiles>CCCCNC(=O)[C@H](C)NC(=O)C(=N/OC)\c1ccco1</smiles> is A  monocarboxylic acid amide obtained by formal condensation between N-butyl-L-alaninamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is also related to or classified as secondary carboxamide  .  It is also related to or classified as oxime O-ether  . It is also related to or classified as furans , L-alanine derivative .


The molecule <smiles>CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C</smiles> is an indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by single methyl groups at C-2 and C-6, by an isopropyl group at C-3 and by an acetyl group at C-6. It is a constituent of musk odorant. It has a role as an odorant receptor agonist and a fragrance. It is a member of indanes, a methyl ketone and an aromatic ketone.


The molecule <smiles>C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a thiouridine in which the oxygen replaced by sulfur is that at C-2. It is a thiouridine and a nucleoside analogue.


The molecule <smiles>CCCCCCCC(C(=O)O)O</smiles> is a monohydroxy fatty acid that is nonanoic acid with a hydroxy group substituted at position C-2. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a medium-chain fatty acid. It derives from a nonanoic acid.


The molecule <smiles>CN(\C=C\CC=C)C(=O)CCCCCCCC\C=C\[C@H](CSSC[C@H](NC(C)=O)\C=C\CCCCCCCCC(=O)N(C)\C=C\CC=C)NC(C)=O</smiles> <smiles>CN(\C=C\CC=C)C(=O)CCCCCCCC\C=C\[C@H](CSSC[C@H](NC(C)=O)\C=C\CCCCCCCCC(=O)N(C)\C=C\CC=C)NC(C)=O</smiles> is an organic disulfide that results from the dimerization of (10E,12R)-12-(acetylamino)-N-methyl-N-[(1E)-penta-1,4-dien-1-yl]-13-sulfanyltridec-10-enamide. Isolated from Lyngbya majuscula and Schizothrix, it exhibits antineoplastic acitivity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  .  It is also related to or classified as organic disulfide  . It is also related to or classified as acetamides .


The molecule <smiles>[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC[C@@](C)(O)C=C</smiles> <smiles>[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC[C@@](C)(O)C=C</smiles> is an edaxadiene in which the carbon bearing the hydroxy group has R configuration. It is also related to or classified as edaxadiene  .


The molecule <smiles>CCC1CC(=O)N1</smiles> <smiles>CCC1CC(=O)N1</smiles> is A beta-lactam that is azetidin-2-one substituted by an ethyl group at position 4. It is also related to or classified as beta-lactam  .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](N)O</smiles> is a tryptamine derivative in which a hydroxy group attached to the same carbon as the primary amino group (the S-enantiomer).


The molecule <smiles>C1=NC(=C(N1)C[C@@H](C(=O)O)N)S(=O)C[C@@H](C(=O)O)N</smiles> is a L-cysteine derivative that is L-cysteine sulfoxide in which the hydrogen attached to sulfur is replaced by a 5-L-histidyl group. It has a role as a marine metabolite. It is a sulfoxide, a L-cysteine derivative, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a S-(5-histidyl)cysteine sulfoxide dizwitterion.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@@H](C[C@@H](CC(=O)[O-])O)O)C3=CC=C(C=C3)F.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of (3S,5R)-fluvastatin by a sodium ion. It is an organic sodium salt and a statin (synthetic). It contains a (3S,5R)-fluvastatin(1-). It is an enantiomer of a (3R,5S)-fluvastatin sodium.


The molecule <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@]2([H])[C@]3([H])CC[C@]3(C)[C@]([H])(CC[C@@]23[H])[C@H](C)CC[C@@H](CC)C(C)C)O[C@H](CO)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H]1O</smiles> <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@]2([H])[C@]3([H])CC[C@]3(C)[C@]([H])(CC[C@@]23[H])[C@H](C)CC[C@@H](CC)C(C)C)O[C@H](CO)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H]1O</smiles> is A steroid saponin that is beta-sitosterol substituted by a 3-O-hexacosanoyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Acer okamotoanum, it exhibits anti-complement activity. It has the role of plant metabolite . Its functional parent is sitosterol . Its functional parent is hexacosanoic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as steroid saponin , monosaccharide derivative .


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=C[C@@H](O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=C[C@@H](O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C</smiles> is the pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of beta-amyrin. Its functional parent is beta-amyrin .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@@H](C(CC[C@]13CO3)=O)O</smiles> <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@@H](C(CC[C@]13CO3)=O)O</smiles> is 5-dehydro-6-demethoxy-6-hydroxyfumagillol.   It is also related to or classified as secondary alcohol  . It is also related to or classified as spiro-epoxide , sesquiterpenoid , cyclic ketone .


The molecule <smiles>CC1([C@@H](N(CCS1)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=NC=C3)C(=O)NO)C</smiles> is a hydroxamic acid that is (3S)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide in which the hydrogen attached to the thiomorpholine nitrogen has been replaced by a [4-(pyridin-4-yloxy)phenyl]sulfonyl group. It is a selective inhibitor with of matrix metalloproteinases (MMPs) 2, 3, 9, 13, and 14. It has a role as an antineoplastic agent, a matrix metalloproteinase inhibitor and an EC 3.4.24.35 (gelatinase B) inhibitor. It is a hydroxamic acid, a member of thiomorpholines, a sulfonamide, an aromatic ether and a member of pyridines. It is a conjugate base of a prinomastat(1+).


The molecule <smiles>CC(C)NCC(COC1=CC=CC2=C1C=CN2)O</smiles> is a member of the class of indols which is the 2-hydroxy-3-(isopropylamino)propyl ether derivative of 1H-indol-4-ol. It has a role as a serotonergic antagonist, a beta-adrenergic antagonist, an antihypertensive agent, a vasodilator agent and an antiglaucoma drug. It is a member of indoles and a secondary amine.


The molecule <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])CC(CC[C@]13CO3)=O</smiles> <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])CC(CC[C@]13CO3)=O</smiles> is 5-dehydro-6-demethoxyfumagillol. It is also related to or classified as spiro-epoxide , sesquiterpenoid , cyclic ketone .


The molecule <smiles>OC(=O)C(=O)CCCC(=O)c1ccccc1</smiles> <smiles>OC(=O)C(=O)CCCC(=O)c1ccccc1</smiles> is A dioxo monocarboxylic acid consisting of 6-phenylhexanoic acid having the two oxo groups at the 2- and 6-positions. Its functional parent is hexanoic acid . It is a conjugate acid of 2,6-dioxo-6-phenylhexanoate . It is also related to or classified as dioxo monocarboxylic acid .


The molecule <smiles>[H]C(=O)[C@H]([18F])[C@@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H]C(=O)[C@H]([18F])[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is 2-deoxy-2-((18)F)fluoro-aldehydo-D-glucose. It is also related to or classified as 2-deoxy-2-((18)F)fluoro-D-glucose  . It is also related to or classified as 2-deoxy-2-fluoro-aldehydo-D-glucose  .


The molecule <smiles>CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical and a nematicide. It derives from a 1-phenyl-1H-1,2,4-triazol-3-ol.


The molecule <smiles>[H][C@]12C[C@]3([H])C(=C)C(=O)O[C@@]3([H])[C@H](O)\C(C)=C\CC\C(C)=C\CC[C@@]1(C)O2</smiles> <smiles>[H][C@]12C[C@]3([H])C(=C)C(=O)O[C@@]3([H])[C@H](O)\C(C)=C\CC\C(C)=C\CC[C@@]1(C)O2</smiles> is A cembrane diterpenoid isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as macrocycle  . It is also related to or classified as cembrane diterpenoid .


The molecule <smiles>COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A carboxylic ester obtained by formal condensation of 9-(alpha-D-galactosyloxy)nonanoic acid and methanol. It is also related to or classified as methyl ester  . It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CCCCC/C=C/C=C/C(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@]3([C@@H]([C@H]2OC(=O)/C=C/C=C/C[C@@H](/C(=C/C=C/CC[C@@H](C)CC)/C)O)O)C4=C(CO3)C=C(C=C4O)O)CO)O)O)O</smiles> is a papulacandin substituted by a (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position and a (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoyl chain at the O-(3) position. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a disaccharide derivative and an organic heterotricyclic compound. It derives from a (2E,4E)-deca-2,4-dienoic acid and an alpha-lactose.


The molecule <smiles>CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O.CS(=O)(=O)O</smiles> is a methanesulfonate (mesylate) salt prepared from equimolar amounts of nelfinavir and methanesulfonic acid. It is used for treatment of HIV and also exhibits some anticancer properties. It has a role as a HIV protease inhibitor and an antineoplastic agent. It contains a nelfinavir(1+).


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


The molecule <smiles>[H][C@]12C\C(C)=C\CC\C(C)=C\CC[C@@]3(CO)O[C@@]3([H])C[C@]1([H])C(=C)C(=O)O2</smiles> <smiles>[H][C@]12C\C(C)=C\CC\C(C)=C\CC[C@@]3(CO)O[C@@]3([H])C[C@]1([H])C(=C)C(=O)O2</smiles> is A cembrane diterpenoid isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as primary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as gamma-lactone  . It is also related to or classified as macrocycle  . It is also related to or classified as cembrane diterpenoid .


The molecule <smiles>O=C1CCC(=O)N1OC(=O)C1CCC(CC1)CN1C(=O)C=CC1=O</smiles> <smiles>O=C1CCC(=O)N1OC(=O)C1CCC(CC1)CN1C(=O)C=CC1=O</smiles> is an N-hydroxysuccinimide ester derived from 4-(N-maleimidomethyl)cyclohexane-1-carboxylic acid. It is also related to or classified as N-hydroxysuccinimide ester  . It is also related to or classified as maleimides .


The molecule <smiles>CCOC1=CC=CC=C1O</smiles> is an aromatic ether that is catechol in which one of the hydroxy groups has been alkylated to give the corresponding ethyl ether. A low-melting (20-25 ℃), high-boiling (216-217 ℃) smoke flavour compound. It has a role as a flavouring agent. It is an aromatic ether, a volatile organic compound and a member of phenols. It derives from a catechol.


The molecule <smiles>OCC(Cl)(Cl)Cl</smiles> <smiles>OCC(Cl)(Cl)Cl</smiles> is 2,2,2-trichloroethanol. It has the role of mouse metabolite . It is also related to or classified as chloroethanol .


The molecule <smiles>CCCCCC1=C(C(=CC(=C1)O)[O-])C(=O)O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of olivetolic acid. The major species at pH 7.3. It is a conjugate base of an olivetolic acid.


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is A mannotriose consisting of three D-mannose units joined by sequential beta-(1->2)- and alpha-(1->2)-linkages. It is also related to or classified as mannotriose .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3</smiles> is 1-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12C[C@]3([H])C(=C)C(=O)O[C@@]3([H])[C@@H](O)\C(C)=C\CC\C(C)=C\CC[C@@]1(CO)O2</smiles> <smiles>[H][C@]12C[C@]3([H])C(=C)C(=O)O[C@@]3([H])[C@@H](O)\C(C)=C\CC\C(C)=C\CC[C@@]1(CO)O2</smiles> is A cembrane diterpenoid that is an epimer of sinularolide B at C-3. Isolated from Sinularia gibberosa and has been found to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as primary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as macrocycle  . It is also related to or classified as cembrane diterpenoid .


The molecule <smiles>CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1</smiles> <smiles>CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1</smiles> is coumarin carrying a methyl group at C-4 and a succinyl-leucyl-tryrosyl side-chain at C-7. It has the role of peptidomimetic . It is also related to or classified as coumarins .


The molecule <smiles>CN1C2=CN=C3C=CC(=CC3=C2N(C1=O)C4=CC(=C(C=C4)N5CCNCC5)C(F)(F)F)C6=CN=C(C=C6)OC</smiles> is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 3-trifluoromethyl-4-(piperazin-1-yl)phenyl group and at position 8 by a 6-methoxypyridin-3-yl group. A dual PI3K/mTOR inhibitor. It has a role as an antineoplastic agent, a mTOR inhibitor and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is an imidazoquinoline, a N-arylpiperazine, a member of pyridines, an organofluorine compound and an aromatic ether. It is a conjugate base of a BGT226(1+).


The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A linear trisaccharide consisting of three D-mannose units joined by beta-(1->2)-linkages (with alpha-configuration at the reducing-end anomeric centre). Present in the cell wall phosphomannan of Candida albicans. It has the role of epitope . It is also related to or classified as mannotriose .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34CO</smiles> is a 3-oxo Delta(4)-steroid that is testosterone which is substituted by a hydroxy group at positions 19. It has a role as a mouse metabolite. It is a 19-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a testosterone.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CCC)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CCC)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@H]1[C@@H](O)C(NC(=N)CNC=O)O[C@@H]1COP(O)(O)=O</smiles> <smiles>O[C@H]1[C@@H](O)C(NC(=N)CNC=O)O[C@@H]1COP(O)(O)=O</smiles> is 2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 2-formamido-N(1)-(5-O-phosphonato-D-ribosyl)acetamidine . It is also related to or classified as N-glycosyl compound  .  It is also related to or classified as carboxamidine  . It is also related to or classified as ribose monophosphate .


The molecule <smiles>[H][C@]12C[C@]3([H])C(=C)C(=O)O[C@@]3([H])[C@H](O)\C(C)=C\CC\C(C)=C\CC[C@@]1(CO)O2</smiles> <smiles>[H][C@]12C[C@]3([H])C(=C)C(=O)O[C@@]3([H])[C@H](O)\C(C)=C\CC\C(C)=C\CC[C@@]1(CO)O2</smiles> is A cembrane diterpenoid isolated from Sinularia gibberosa and has been found to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as primary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as macrocycle  . It is also related to or classified as cembrane diterpenoid .


The molecule <smiles>[H][C@@]12C[C@H]3[C@@H](C=O)[C@H](C)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N=C24</smiles> <smiles>[H][C@@]12C[C@H]3[C@@H](C=O)[C@H](C)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N=C24</smiles> is an indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-formyl group in place of the 20beta-ethyl side-chain. It is also related to or classified as indole alkaloid .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C</smiles> is a steroid glucosiduronic acid having dehydroepiandrosterone as the steroid component. It has a role as a metabolite. It derives from a beta-D-glucuronic acid and a dehydroepiandrosterone.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C18 sphinganine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0).


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 3-position. It is also related to or classified as amino disaccharide , glucosamine oligosaccharide .


The molecule <smiles>CC(C)=CCc1cc(O)c(C)c(C)c1O</smiles> <smiles>CC(C)=CCc1cc(O)c(C)c(C)c1O</smiles> is A plastoquinol in which a prenyl group is attached to position 5 of 2,3-dimethylhydroquinone. It is also related to or classified as plastoquinol .


The molecule <smiles>CNCc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O</smiles> <smiles>CNCc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O</smiles> is A monosaccharide derivative that is 1,4-dihydroxybenzene substituted by a (methylamino)methyl group at position 6 and a beta-D-glucopyranosyloxy residue at position 2. Isolated from Anagallis monelli, it exhibits antimutagenic and antioxidant activities. It has the role of antioxidant . It has the role of metabolite . It has the role of antimutagen . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as hydroquinones  . It is also related to or classified as secondary amino compound , monosaccharide derivative .


The molecule <smiles>[H][C@@]12C[C@H]3[C@@H](CO)[C@H](C)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N=C24</smiles> <smiles>[H][C@@]12C[C@H]3[C@@H](CO)[C@H](C)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N=C24</smiles> is an indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-hydroxymethyl group in place of the 20beta-ethyl side-chain. It is also related to or classified as indole alkaloid .


The molecule <smiles>OC[C@H]1OC(O)[C@@H](F)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@@H](F)[C@@H](O)[C@@H]1O</smiles> is 2-deoxy-2-fluoro-D-mannopyranose. Its functional parent is D-mannopyranose . It is also related to or classified as 2-deoxy-2-fluorohexopyranose  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(CCC(=O)O)O</smiles> is a hydroxydocosahexaenoic acid that consists of 5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 4-hydroxy substituent. It has a role as a metabolite.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)C(=O)O</smiles> is a benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a phthalate(1-) and a phthalate.


The molecule <smiles>Cc1cc2cc(O)cc(O)c2c(C)n1</smiles> <smiles>Cc1cc2cc(O)cc(O)c2c(C)n1</smiles> is isoquinoline in which the hydrogens at positions 6 and 8 are substituted by hydroxy groups, and those at positions 1 and 3 are substituted by methyl groups. It is also related to or classified as isoquinolinol .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3-methoxyphenyl)-3-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> is A steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by hydroxy groups at positions 3 and 12, a methyl group at position 4 and oxo groups at positions 7 and 11 (the 3alpha,4alpha,5alpha,12alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as 3alpha-hydroxy steroid  .  It is also related to or classified as 11-oxo steroid  . It is also related to or classified as 7-oxo steroid  . It is also related to or classified as monocarboxylic acid , 12alpha-hydroxy steroid , steroid acid .


The molecule <smiles>[H]C(=O)c1c(OC)cc(\C=C\CCCC\C=C\C=C\C)oc1=O</smiles> <smiles>[H]C(=O)c1c(OC)cc(\C=C\CCCC\C=C\C=C\C)oc1=O</smiles> is A prosolanapyrone that is prosolanapyrone II in which the hydroxy group has been oxidised to afford the corresponding aldehyde. It is also related to or classified as aldehyde  . It is also related to or classified as prosolanapyrone .


The molecule <smiles>CC(=O)OP(=O)([O-])[O-]</smiles> is an acyl monophosphate(2-). It has a role as a bacterial metabolite. It is a conjugate base of an acetyl phosphate(1-).


The molecule <smiles>C(CCNC(=O)N)C[NH3+]</smiles> is an ammonium ion that is the conjugate acid of N-carbamoylputrescine, arising from protonation of the primary 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 N-carbamoylputrescine.


The molecule <smiles>CC1(C(NC(=O)NC1=O)C2C=C3N2C(=O)N3)N</smiles> is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5-amino-5-methyl-2,4-dioxodihydropyrimidin-6-yl group. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, an aminopyrimidine and an azabicycloalkane.


The molecule <smiles>CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N</smiles> is a dicarboximide that is a six-membered cyclic compound having ethyl and 4-aminophenyl substituents at the 3-position. It has a role as an antineoplastic agent, an adrenergic agent, an EC 1.14.14.14 (aromatase) inhibitor and an anticonvulsant. It is a dicarboximide, a member of piperidones and a substituted aniline. It derives from a piperidine-2,6-dione.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> is A steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by a hydroxy group at position 3, a methyl group at position 4 and oxo groups at positions 7 and 11 (the 3alpha,4alpha,5alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits cytotoxic, anticholinergic and antiserotonergic activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of serotonergic antagonist . It has the role of cholinergic antagonist .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 11-oxo steroid  . It is also related to or classified as 7-oxo steroid  . It is also related to or classified as monocarboxylic acid , steroid acid .


The molecule <smiles>C[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is an N-acetyl-D-galactosaminyl group in which beta-D-Gal-(1->4)-beta-D-GlcNAc is linked beta(1->6) to the D-GalNAc group which has alpha-configuration at its anomeric centre. It is also related to or classified as N-acetyl-D-galactosaminyl group .


The molecule <smiles>COC=1C=CC(/C=C/C(=N/CCC=2C=CC(=C(C2)OC)OC)/O)=CC1O</smiles> <smiles>COC=1C=CC(/C=C/C(=N/CCC=2C=CC(=C(C2)OC)OC)/O)=CC1O</smiles> is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enimidic acid. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCCC/C=C/C=C\\CCCCCCCC(=O)[O-]</smiles> is an octadeca-9,11-dienoate that is the conjugate base of 9-cis,11-trans-octadecadienoic acid, formed by deprotonation of the carboxylic acid functional group. It is a conjugate base of a 9-cis,11-trans-octadecadienoic acid.


The molecule <smiles>C[C@@H]1CCOC(=O)/C=C/C=C\\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4</smiles> is a trichothecene antibiotic which incorporates a triester macrocyclic structure and an exocyclic methylene epoxide group. It is a trichothecene, a macrolide antibiotic, an epoxide, a macrotriolide and an organic heterotetracyclic compound.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N\C=C(\CC(O)=O)C(O)=O</smiles> <smiles>CC(=O)N\C=C(\CC(O)=O)C(O)=O</smiles> is A dicarboxylic acid that is succinic acid substituted by a acetamidomethylidene group at position 2. Its functional parent is succinic acid . It is a conjugate acid of 2-(acetamidomethylidene)succinate(2-) . It is also related to or classified as dicarboxylic fatty acid , acetamides , olefinic compound , dicarboxylic acid .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> is A steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by a methyl group at position 4 and oxo groups at positions 3, 7 and 11 (the 4alpha,5alpha stereoisomer). Isolated from  Antrodia cinnamomea and Antrodia camphorata, it exhibits cytotoxic and anti-inflammatory activity. It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite .  It is also related to or classified as 11-oxo steroid  . It is also related to or classified as 3-oxo steroid  . It is also related to or classified as 7-oxo steroid  . It is also related to or classified as monocarboxylic acid , steroid acid , ergostanoid .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino disaccharide consisting of beta-D-galactose having an alpha-N-acetylneuraminyl residue attached at the 3-position. It is also related to or classified as alpha-Neu5Ac-(2->3)-D-Gal  .


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


The molecule <smiles>CCCCC1(C(=C(C2=C(O1)C=C(C=C2)OC(=O)C)C)C3=CC=C(C=C3)OC)CCCC</smiles> is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted butyl groups at positions 2 and 2, a methyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is an acetate ester, a member of chromenes and a monomethoxybenzene.


The molecule <smiles>OCC(CC=O)C(O)=O</smiles> <smiles>OCC(CC=O)C(O)=O</smiles> is A 4-oxo monocarboxylic acid that is 4-oxobutanoic acid which is substituted by a hydroxymethyl group at position 2. Its functional parent is butyric acid . It is a conjugate acid of 2-(hydroxymethyl)-4-oxobutanoate .   It is also related to or classified as alpha-CH2-containing aldehyde  . It is also related to or classified as 4-oxo monocarboxylic acid , 3-hydroxy monocarboxylic acid .


The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as capryl (decanoyl). It is a 1-O-acyl-sn-glycero-3-phosphocholine and a decanoate ester.


The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@@H]1O</smiles> is 2-deoxy-2-fluoro-beta-D-glucose. Its functional parent is beta-D-glucose . It is also related to or classified as 2-deoxy-2-fluoro-D-glucopyranose  .


The molecule <smiles>COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1</smiles> is Eucommin A. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>[H][C@]12CC(C)(C)\C=C\C(=O)\C(C)=C\CC[C@@]1(C)O2</smiles> <smiles>[H][C@]12CC(C)(C)\C=C\C(=O)\C(C)=C\CC[C@@]1(C)O2</smiles> is A sesquiterpenoid that is the 2, 3-epoxy derivative of zerumbone. Isolated from  Zingiber zerumbet, it exhibits inhibitory activity against nitric oxide synthase. It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . Its functional parent is zerumbone .  It is also related to or classified as epoxide  .  It is also related to or classified as enone  . It is also related to or classified as sesquiterpenoid , cyclic ketone .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an N-acetyl-D-mannosamine having beta-configuration at its anomeric centre. It is also related to or classified as N-acetyl-D-mannosamine  .


The molecule <smiles>C/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)OC(=O)C3=C(C(=C(C=C3C)O)O)OC</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. Isolated from Penicillium commune, it exhibits antibacterial activity. It has a role as an antibacterial agent and a Penicillium metabolite. It is an aromatic ether, an azaphilone, a benzoate ester, a member of catechols and a member of isochromenes.


The molecule <smiles>Cl[Hg]Cl</smiles> <smiles>Cl[Hg]Cl</smiles> is A mercury coordination entity made up of linear triatomic molecules in which a mercury atom is bonded to two chlorines. Water-soluble, it is highly toxic. Once used in a wide variety of applications, including preserving wood and anatomical specimens, embalming and disinfecting, as an intensifier in photography, as a mordant for rabbit and beaver furs, and freeing gold from lead, its use has markedly declined as less toxic alternatives have been developed. It has the role of sensitiser . It is also related to or classified as mercury coordination entity .


The molecule <smiles>C([C@H]([C@@H](C(=O)O)N)O)Cl</smiles> is a chloroamino acid that is L-threonine in which one of the hydrogens of the terminal methyl group has been replaced by a chlorine. It is a chloroamino acid, a L-threonine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>C1([C@H]([C@@H]([C@H]([C@H](O1)CO)O)O)O)O</smiles> <smiles>C1([C@H]([C@@H]([C@H]([C@H](O1)CO)O)O)O)O</smiles> is the pyranose form of D-idose. It is also related to or classified as D-idose  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> is N-[(4R,7R,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>Cc1c(C(O)=O)c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> <smiles>Cc1c(C(O)=O)c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> is A tetracenomycin that is 1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid bearing four hydroxy substituents at positions 3, 8, 10 and 12. It is a conjugate acid of tetracenomycin D3(1-) . It is also related to or classified as phenols  . It is also related to or classified as hydroxy monocarboxylic acid , tetracenomycin , tetracenequinones .


The molecule <smiles>Nc1nc2cnncc2[nH]1</smiles> <smiles>Nc1nc2cnncc2[nH]1</smiles> is A organonitrogen heterocyclic compound that is 1H-imidazo[4,5-d]pyridazine substituted by an amino group at position 2. A guanidine alkaloid isolated from Anchinoe paupertas, it exhibits cytotoxic activity against human and murine tumor cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as alkaloid  . It is also related to or classified as guanidines , organonitrogen heterocyclic compound .


The molecule <smiles>C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A D-rhamnopyranose having alpha-configuration at its anomeric centre. It is also related to or classified as D-rhamnopyranose  .