mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]12C\C=C(/C)\C=C\C\C(C)=C\CC\C(C)=C\C[C@]1(C)CC[C@H]2C(C)C</smiles> is A sesterterpene that is produced by several fungal chimeric terpene synthases (PTTS009, PTTS037 and PTTS054). It has the role of fungal metabolite. It is also related to or classified as sesterterpene . It is also related to or classified as polycyclic olefin, carbobicyclic compound.
The molecule <smiles>O1[C@@]2(C([C@]3([C@@]4([C@H]([C@H]12)O4)C)[C@@H](C[C@@]([C@@H](C3)Br)(C)Cl)O)(C)C)Br</smiles> is Prepacifenol epoxide. It is also related to or classified as epoxide . It is also related to or classified as organochlorine compound . It is also related to or classified as organobromine compound .
The molecule <smiles>Cl[La](Cl)Cl</smiles> is the trichloride salt of lanthanum. It has the role of autophagy inducer. It has the role of NMR chemical shift reference compound. It has the role of antineoplastic agent. It has the role of neurotoxin. It has the role of apoptosis inducer. It is also related to or classified as inorganic lanthanum salt, inorganic chloride.
The molecule <smiles>CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O\N=C(\C)SC</smiles> is alanycarb. It has the role of nematicide. It has the role of agrochemical. It has the role of carbamate insecticide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor.  It is also related to or classified as ethyl ester . It is also related to or classified as carbamate ester.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCCC5(C)C)C)C</smiles> is a triterpene that is lanostane in which there is a methylene bridge between the 5- and 9-positions. It derives from a hydride of a lanostane.
The molecule <smiles>CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1</smiles> is A thiamine phosphate that is thiamine(1+) in which the hydroxy group is replaced by a triphosphate group. It is found in low amounts in most vertebrate tissues and can phosphorylate certain proteins. It has the role of Arabidopsis thaliana metabolite. It has the role of mammalian metabolite. It has the role of mouse metabolite. It has the role of fungal metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of rat metabolite. It is a conjugate acid of thiamine(1+) triphosphate(1-). It is also related to or classified as thiamine phosphate, vitamin B1.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is 1-[(5R,6R,9R)-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-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@]1(C(=C)C1)(C[C@@H](C(O)=O)N)[H]</smiles> is (2S,4S)-hypoglycin A. It has the role of phytotoxin. It has the role of plant metabolite. It is also related to or classified as 2-amino-3-(2-methylenecyclopropyl)propanoic acid . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1CCN(CC1)CCC(=O)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2S,3S,4S)-4-(hydroxymethyl)-1-[1-oxo-3-(1-piperidinyl)propyl]-3-phenyl-2-azetidinecarbonitrile. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1(=[NH+]C(=NC(=N1)N)N)N</smiles> is an organic cation obtained by protonation of one of the three ring nitrogens of melamine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a xenobiotic metabolite. It is a conjugate acid of a melamine.
The molecule <smiles>NCC[C@@H](O)CNCCCC[C@H](N)C(O)=O</smiles> is an L-lysine derivative that is L-lysine bearing a (2R)-4-amino-2-hydroxybutyl substituent at position N(6). It is a conjugate acid of hypusinate. It is also related to or classified as L-lysine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O</smiles> is imidurea. It has the role of antimicrobial agent. It is also related to or classified as ureas.
The molecule <smiles>C1(C(=C)C1)(C[C@@H](C(O)=O)N)[H]</smiles> is A diastereoisomeric mixture of (2S,4R)- and (2S,4S)- hypoglycin A, found in the edible part of the fruit of the Ackee, Blighia sapida (where the 2S,4R diastereoisomer is more dominant (17% d.e.) than its 2S,4S counterpart) as well as in the sycamore maple tree (Acer pseudoplatanus). It has the role of phytotoxin. It is also related to or classified as diastereoisomeric mixture.
The molecule <smiles>C[C@H](O)CSCCS([O-])(=O)=O</smiles> is conjugate base of (S)-2-hydroxypropyl-CoM. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=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 (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl. It is a lysophosphatidylcholine (22:5/0:0) and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(F)cc1</smiles> is A  fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-fluorobenzoic acid. Its functional parent is benzoyl-CoA. Its functional parent is 4-fluorobenzoic acid. It is a conjugate acid of 4-fluorobenzoyl-CoA(4-). It is also related to or classified as fluorobenzoyl-CoA.
The molecule <smiles>O(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(=O)N=C(N)C=C2)P(O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C(=O)N=C(N)C=C4)COP(=O)(O)O)(=O)O</smiles> is A 5'-phospho-(3'->5')-dinucleotide composed from two CMP residues. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as 5'-phospho-(3'->5')-dinucleotide.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)/C(=N\\OC)/C1=CC=CO1</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 a member of furans, an oxime O-ether, a monocarboxylic acid amide and a L-serine derivative.
The molecule <smiles>NNC(=O)c1ccccc1</smiles> is benzohydrazide. Its functional parent is benzoic acid. It is also related to or classified as carbohydrazide .
The molecule <smiles>S(C1C(O)(C=CC(O)C1)CC(O)=O)CC(N)C(O)=O</smiles> is A cysteine derivative that is cysteine in which the thiol group is substituted by a [2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanediyl group. Hawkinsinuria is an inherited disorder which is characterized by the inability to break down the amino acid tyrosine. This results in the finding of certain metabolites in the urine, such as hawkinsin. It has the role of biomarker. It has the role of human urinary metabolite. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as tertiary allylic alcohol .  It is also related to or classified as diol . It is also related to or classified as cycloalkene . It is also related to or classified as cysteine derivative, dicarboxylic acid.
The molecule <smiles>C1(C(=C)C1)CC(C(O)=O)N</smiles> is A non-proteinogenic alpha-amino acid that is alanine in which one of the methyl hydrogens has been replaced by a 2-methylenecyclopropyl group. The phytotoxin known as hypoglycin A is a mixture of the diastereoisomers that have L configuration at the amino-bearing carbon. It is also related to or classified as cyclopropanes, olefinic compound, non-proteinogenic alpha-amino acid.
The molecule <smiles>C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@@H](CC3=O)OC)C)OC(=O)C)C(=C)C(=O)O2</smiles> is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an acetate ester, a cyclic ketone, an ether, an organic heterotricyclic compound and a pseudoguaianolide.
The molecule <smiles>C1C[C@@H](C[C@]2([C@]1([C@@]3([C@@](CC2)([C@@]4(C[C@@]5(O[C@]6([C@H]([C@@]5([C@]4(CC3)C)[H])C)OC[C@@H](CC6)C)[H])[H])[H])[H])C)[H])O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is tigogenin 3-O-beta-D-glucopyranoside. It has the role of metabolite. Its functional parent is tigogenin. It is also related to or classified as sterol 3-beta-D-glucoside . It is also related to or classified as monosaccharide derivative, hexacyclic triterpenoid, spiroketal.
The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> is uDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group). It has the role of Escherichia coli metabolite. It is a conjugate acid of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninate(4-). It is also related to or classified as UDP-glycopeptide.
The molecule <smiles>CNC(=O)O\N=C(\C)C(C)SC</smiles> is butocarboxim. It has the role of acaricide. It has the role of agrochemical. It has the role of carbamate insecticide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is 3-(methylsulfanyl)butan-2-one oxime. It is also related to or classified as carbamate ester.
The molecule <smiles>CC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O)NC(=O)C)C(=O)N[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC4[C@@H]([C@H](C([C@H]([C@H]4O)O)O)O)O)CO)O)O</smiles> is the disulfide resulting from oxidative coupling of the thiol groups of two molecules of mycothiol. It derives from a mycothiol.
The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC1=CC(=CC=C1O)O)C(=O)NCC(=O)O)C(=O)O</smiles> is A glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,5-dihydroxyphenyl group. It has the role of nephrotoxic agent. It has the role of human xenobiotic metabolite. It is a conjugate acid of 2-(glutathion-S-yl)-1,4-hydroquinone(1-).  It is also related to or classified as hydroquinones . It is also related to or classified as glutathione conjugate, aryl sulfide.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4</smiles> is N-[(5S,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(C)/C=C(\\C)/C1=CC2=C(C(O1)OC)C(=C3C(=C2)C=C(C(=O)C3=O)OC)O</smiles> is an organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by a hydroxy group at position 10, methoxy groups at positions 1 and 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activity against proteases. It has a role as a metabolite and a protease inhibitor. It is a member of isochromenes, an organic heterotricyclic compound, a member of phenols, a member of orthoquinones, a cyclic acetal and an enol ether.
The molecule <smiles>CC1=C(CCOP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1</smiles> is A thiamine phosphate that is thiamine(1+) in which the hydroxy group has been replaced by a diphosphate group. It is the active form of vitamin B1 and an essential cofactor for enzymes in key metabolic pathways. It has the role of cofactor. It has the role of fundamental metabolite. It is a conjugate acid of thiamine(1+) diphosphate(1-). It is also related to or classified as thiamine phosphate, vitamin B1.
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=NC=C3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC1=CC(=CC=C1O)O)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of 2-(glutathion-S-yl)hydroquinone; major species at pH 7.3. It is also related to or classified as S-substituted glutathione(1-) .
The molecule <smiles>C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)[O-])N</smiles> is the conjugate base of 4-(2-aminophenyl)-2,4-dioxobutanoic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 4-(2-aminophenyl)-2,4-dioxobutanoic acid.
The molecule <smiles>O=CC[C@@]1([C@@]2([C@@](CC[C@H]1C)(C(=CCC2)C)C)[H])C</smiles> is callicarpenal.  It is also related to or classified as aldehyde . It is also related to or classified as octahydronaphthalenes, sesquiterpenoid.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C(O)=O)c1ccsc1)C(O)=O</smiles> is A penicillin compound having a 6beta-[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino side-group. It has the role of antibacterial drug. It is a conjugate acid of ticarcillin(2-).  It is also related to or classified as penicillin . It is also related to or classified as penicillin allergen.
The molecule <smiles>C(#N)SCSC#N</smiles> is A member of the class of thiocyanates that is methane in which two of the hycrogens have been replaced by thiocyanato groups. Used as a biocide for the control of various pathogens and algae in industrial water systems and as a fungicide for the control of surface moulds and sapstain fungi on wood. It has the role of fungicide. It has the role of antibacterial agent. It is also related to or classified as thiocyanates .
The molecule <smiles>OC(=O)\C=C(Cl)\C=C(/Cl)C(O)=O</smiles> is 2,4-dichloro-trans,trans-muconic acid. Its functional parent is trans,trans-muconic acid. It is also related to or classified as 2,4-dichloromuconic acid .
The molecule <smiles>C1=C2NC(=O)N2C1C3C(C(=NC(=O)N3)N)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 5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group. It has a role as a Mycoplasma genitalium metabolite. It is an aminopyrimidine, an azabicycloalkane and a pyrimidone.
The molecule <smiles>O=C(NNC(=O)c1ccccc1)c1ccccc1</smiles> is 1,2-dibenzoylhydrazine. Its functional parent is benzohydrazide. It is also related to or classified as carbohydrazide .
The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO</smiles> is (2S,3R,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C(NCCNC(CCC(C([O-])=O)=O)=O)C[C@](CC(=O)NC[C@@H](C([O-])=O)[NH3+])(C([O-])=O)O</smiles> is A tricarboxylic acid dianion obtained by deprotonation of the three carboxy groups and protonation of the amino group of staphyloferrin B; major species at pH 7.3. It is also related to or classified as tricarboxylic acid dianion.
The molecule <smiles>C[C@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)O)O)O)O</smiles> is a pterin derivative that is an aspartyl derivative of sarcinapterin with a 7-proton instead of a 7-methyl group in the methanopterin moiety. It derives from a sarcinapterin. It is a conjugate acid of a tatiopterin(5-).
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(NCCNC(CCC(C(O)=O)=O)=O)C[C@](CC(=O)NC[C@@H](C(O)=O)N)(C(O)=O)O</smiles> is A siderophore composed from L-2,3-diaminopropionic acid, citric acid, 1,2-diaminoethane and alpha-ketoglutaric acid units. It has the role of siderophore. It has the role of bacterial metabolite. Its functional parent is citric acid. It is a conjugate acid of staphyloferrin B(2-).  It is also related to or classified as tertiary alcohol . It is also related to or classified as oxo carboxylic acid, tricarboxylic acid, tricarboxylic acid amide.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)Cl)O</smiles> is tetraanion of 4-chlorobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 4-chlorobenzoyl-CoA.
The molecule <smiles>C12=NC(=NC(=C1C=CC(=N2)C=3C=C(CO)C(=CC3)OC)N4[C@H](COCC4)C)N5[C@H](COCC5)C</smiles> is A pyridopyrimidine that is pyrido[2,3-d]pyrimidine which is substituted at positions 2 and 4 by (3S)-3-methylmorpholin-4-yl groups and at position 5 by a 3-(hydroxymethyl)-4-methoxyphenyl group. It is an mTOR complex 1/2 (mTORC1/2) dual inhibitor [mTOR = mammalian target of rapamycin]. It has the role of antineoplastic agent. It has the role of mTOR inhibitor. It has the role of apoptosis inducer.   It is also related to or classified as pyridopyrimidine . It is also related to or classified as benzyl alcohols, morpholines, tertiary amino compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is N-[(4R,7R,8R)-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]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C=O)O)O)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is a cardenolide glycoside that is 3,5,11,14-tetrahydroxy-19-oxocard-20(22)-enolide glycosylated at position 3 by a beta-allosyl-(1->4)-beta-6-deoxyallosyl group. Isolated from Elaeodendron alluaudianum, it exhibits antiproliferative activity against human ovarian cancer and human histiocytic lymphoma cell lines. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, a hydroxy steroid, a steroid lactone and a steroid aldehyde.
The molecule <smiles>[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(O)=O)c2cc1C</smiles> is ATTO 520-2. It has the role of fluorochrome. It is also related to or classified as monocarboxylic acid, xanthene dye, organic perchlorate salt.
The molecule <smiles>NC(=O)C(O)=O</smiles> is A dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of oxalic acid with ammonia. It has the role of Escherichia coli metabolite. It is a conjugate acid of oxamate. It is also related to or classified as dicarboxylic acid monoamide.
The molecule <smiles>O=C(O)[C@@H](NC[C@@H](C(O)=O)N)CCC(=O)O</smiles> is an L-glutamic acid derivative obtained by replacement of one of the amino hydrogens of L-glutamic acid has been replaced by a (2S)-2-amino-2-carboxyethyl group. It has the role of bacterial metabolite. It is a conjugate acid of N-[(2S)-2-amino-2-carboxyethyl]-L-glutamate(2-). It is also related to or classified as tricarboxylic acid, L-glutamic acid derivative.
The molecule <smiles>[NH3+]CCc1c[nH]cn1</smiles> is an ammonium ion that is the conjugate acid of histamine protonated on the side-chain nitrogen. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of histamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)CO)O)O)O)O)O</smiles> is beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp with beta configuration at the glucose anomeric centre. A trisaccharide derivative that consists of beta-D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4.
The molecule <smiles>CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C</smiles> is A carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by tert-butyl, 3,5-dimethylbenzoyl and 4-ethylbenzoyl groups respectively. It is an insecticide used widely against caterpillars. It has the role of xenobiotic. It has the role of ecdysone agonist. It has the role of environmental contaminant. Its functional parent is N'-benzoyl-N-(tert-butyl)benzohydrazide. It is also related to or classified as carbohydrazide .
The molecule <smiles>O=C([O-])[C@@H]([NH2+]C[C@@H](C([O-])=O)N)CCC(=O)[O-]</smiles> is A tricarboxylic acid dianion obtained by deprotonation of the three carboxy groups and protonation of the secondary amino group of N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as tricarboxylic acid dianion.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> is N-[(4R,7S,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1C[C@]2(C(=CC1=O)CC[C@@H]3[C@@]2(C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)C)C)F)C</smiles> is a fluorinated steroid that is pregn-4-ene substituted by a fluoro group at position 2, a methyl group at position 2 and oxo groups at positions 3, 11 and 20. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, a 20-oxo steroid and a fluorinated steroid. It derives from a progesterone. It derives from a hydride of a pregnane.
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O</smiles> is UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid. Its functional parent is UDP-N-acetylmuramoyl-L-alanine. It is a conjugate acid of UDP-N-acetylmuramoyl-L-alanyl-D-glutamate(4-). It is also related to or classified as UDP-glycopeptide.
The molecule <smiles>O=C1C(=C(OC)C2=C3OC(=CC(=C3C(=CC2=C1)O)O)C)C4=C5OC(=CC(C5=C(O)C=6C4=CC(OC)=CC6OC)=O)C</smiles> is (aS)-asperpyrone A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.