mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC2=C3C=CNC4=C3N(C2=CC1=O)C(=O)C=C4</smiles> is an indole alkaloid that is canthin-6-one substituted by a hydroxy group at position 9. Isolated from the roots of Eurycoma longifolia, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an indole alkaloid and an organic heterotetracyclic compound. It derives from a canthin-6-one.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>C1=CC=C(C(=C1)C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a benzoate ester resulting from the formal condensation of the carboxy group of salicylic acid with the anomeric hydroxy group of D-glucose. It has a role as a plant metabolite. It is an O-acyl carbohydrate, a D-glucoside, a benzoate ester and a member of phenols. It derives from a salicylic acid.
The molecule <smiles>CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O</smiles> is a fluoroquinolone antibiotic, used (generally as the hydrochloride salt) to treat bacterial infections including bronchitis and urinary tract infections. It is also used to prevent urinary tract infections prior to surgery. It has a role as an antimicrobial agent, a photosensitizing agent and an antitubercular agent. It is a quinolone, a N-arylpiperazine, a quinolinemonocarboxylic acid, a quinolone antibiotic and a fluoroquinolone antibiotic.
The molecule <smiles>COc1cc(ccc1O)[C@H]1O[C@@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@H](O[C@@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C</smiles> is Ramonanin D, (rel)-. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine . It is also related to or classified as 15-methylhexadecaphytosphingosine .
The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@H](/C(=C\\C[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\\C)/C)O)O</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, a cinnamate ester and a tertiary alpha-hydroxy ketone.
The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O</smiles> is a trihydroxyflavone that is isoscoparin glycosylated at position 2'' on the glucosyl ring by an alpha-L-arabinopyranosyl residue. It has a role as a metabolite. It is a monomethoxyflavone, a trihydroxyflavone, a C-glycosyl compound and a disaccharide derivative. It derives from an isoscoparin.
The molecule <smiles>CC/C(=C(\\C)/C(C)C=O)/C</smiles> is a hexenal that is (3E)-hex-3-enal substituted by methyl groups at positions 2, 3 and 6. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
The molecule <smiles>COc1cc(ccc1O)[C@H]1O[C@@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@@H](O[C@@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C</smiles> is Ramonanin C, (rel)-. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)[H])C</smiles> is A trihydroxy-5beta-cholanic acid in which the three hydroxy substituents are located at the 3alpha-, 6alpha- and 7alpha-positions. It has the role of mouse metabolite. It has the role of human urinary metabolite. It has the role of rat metabolite. It is a conjugate acid of hyocholate. It is also related to or classified as muricholic acids . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 6alpha-hydroxy steroid, C24-steroid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>C1[C@@H](OC2=C(C1=O)C(=CC3=C2[C@@H]4C[C@](O3)(OC5=CC(=CC(=C45)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC=C(C=C8)O</smiles> is a biflavonoid isolated from the rhizome of Sarcophyte piriei and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a beta-D-glucoside, a biflavonoid, a monosaccharide derivative and a hydroxyflavonoid.
The molecule <smiles>COc1cc(ccc1O)[C@@H]1O[C@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@H](O[C@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C</smiles> is Ramonanin B, (rel)-. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC2=CC(=C(C=C2)Cl)Cl)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-[3-(3,4-dichlorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a phosphatidylcholine 38:0 in which the acyl groups at positions 1 and 2 are specified as eicosanoyl and octadecanoyl respectively. It derives from an icosanoic acid and an octadecanoic acid.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone, a cinnamate ester, a trihydroxyflavone and a monosaccharide derivative. It derives from a kaempferol and a trans-4-coumaric acid.
The molecule <smiles>COc1cc(ccc1O)[C@H]1O[C@@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@H](O[C@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C</smiles> is Ramonanin A, (rel)-. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>C1=CC=NC(=C1)CN(CCN(CC2=CC=CC=N2)CC3=CC=CC=N3)CC4=CC=CC=N4</smiles> is an N-substituted diamine that is ethylenediamine in which the four amino hydrogens are replaced by 2-pyridylmethyl groups. It has a role as a chelator and an apoptosis inducer. It is a member of pyridines, a tertiary amino compound and a N-substituted diamine. It derives from an ethylenediamine.
The molecule <smiles>CC1=C(C(=CC=C1)[C@H](C)C2=CN=CN2)C.Cl</smiles> is a medetomidine hydrochloride. It has a role as a sedative. It contains a dexmedetomidine. It is an enantiomer of a levomedetomidine hydrochloride.
The molecule <smiles>CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](OC)[C@H]1C)n2)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\C=C\N(C)C=O</smiles> is kabiramide D. It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>CC[C@@H]([C@H](C)CCCC[C@H](C[C@H](CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)OC)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC)O)OC)O)OC)OC)O)O)OC</smiles> is a lipooligosaccharide consisting of a phenolic phthiocerol core linked to the trisaccharide 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose. It has a role as an epitope. It derives from a phenolic phthiocerol.
The molecule <smiles>CC1=CC=CC=C1N2CCN(CC2)CCC3=NN=C4N3CCCC4</smiles> is a N-arylpiperazine, a N-alkylpiperazine and a member of pyridines. It has a role as an alpha-adrenergic antagonist, a miotic, an ophthalmology drug and an antipsychotic agent.
The molecule <smiles>CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](O)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\C=C\N(C)C=O</smiles> is kabiramide B. It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>C1CC(=O)[C@@H]2C=C1C[C@H]3C[NH2+][C@@H](CC4=C[C@H]2C(=O)CC4)CN3</smiles> is a secondary ammonium ion resulting from the protonation of one of the amino groups of (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione. This is compound 7 of pmid:27690412. It derives from a herquline A(1+). It is a conjugate acid of a (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione.
The molecule <smiles>CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](OC)[C@H]1C)n2)[C@@H](C)CCC(=O)C(\C)=C\[C@H](C)\C=C\N(C)C=O</smiles> is kabiramide K. It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@H]([C@H]([C@H](O[C@@H]3O[C@H]4[C@@H]([C@H](O[C@@H]([C@@H]4O)O[C@H]5[C@@H]([C@H](O[C@@H]([C@H]5O)O[C@H]6[C@@H]([C@H](OC([C@H]6O)O)[C@H](CO)O)O)[C@H](CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)[C@H](CO)O)O)O)O)O)O)CO[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)CO)O)O)CO)O)O)CO)O)O</smiles> is an oligosaccharide derivative that is a branched octasaccharide derivative consisting of two galactose residues, three glucose residues, one N-acetylglucosamine residue and three L-glycero-alpha-D-manno-heptose residues, one of which is at the reducing end. The unit constitutes one of the core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from Salmonella species. It is an oligosaccharide derivative and a glucosamine oligosaccharide.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of linoleic acid. It has a role as a mouse metabolite. It is a linoleoyl bioconjugate and an octadecadienoyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a linoleoyl-CoA(4-).
The molecule <smiles>CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](O)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)C(\C)=C\[C@H](C)\C=C\N(C)C=O</smiles> is kabiramide J. It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O</smiles> is the anion obtained by removal of a proton from the carboxylic acid group of cerivastatin. It is a conjugate base of a cerivastatin.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>CCCCC/C=C\\[C@@H](/C=C\\CCCCCCCC(=O)[O-])OO</smiles> is conjugate base of (11S)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function. It is a hydroperoxy polyunsaturated fatty acid anion and an octadecanoid anion. It is a conjugate base of an (11S)-11-hydroperoxylinoleic acid. It is an enantiomer of an (11R)-11-hydroperoxylinoleate.
The molecule <smiles>CCCCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)NC(=O)[C@@H](C2=CC=C(C=C2)O)N</smiles> is a monocarboxylic acid amide formed by nucleophilic ring cleavage of the beta-lactam ring of amoxicillin by butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from an amoxicillin. It is a conjugate acid of an amoxicilloyl-butylamine(1-).
The molecule <smiles>CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\C=C\C[C@H](OC)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)C(\C)=C\[C@H](C)\C=C\N(C)C=O</smiles> is kabiramide G. It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>O=C(O)C1CCCC(=O)N1</smiles> is A delta-lactam that is piperidine-2-carboxylic acid substituted at position 6 by an oxo group. It has the role of bacterial metabolite. It is a conjugate acid of 6-ketopiperidine-2-carboxylate.  It is also related to or classified as delta-lactam . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine. It is also related to or classified as N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine .
The molecule <smiles>C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C=C5O)OC6=C(C=C(C7=C6OC8=C(C=C(C=C8O7)O)O)O)O)O)O)O)O)O</smiles> is a phlorotannin isolated from a brown alga Ecklonia cava which exhibits antioxidant, hepatoprotective and anticoagulant activities. It has a role as a metabolite, a radical scavenger, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, a hepatoprotective agent and an anticoagulant. It is a phlorotannin, an aromatic ether and an oxacycle. It derives from a phloroglucinol.
The molecule <smiles>CCCOC(C)=O</smiles> is an  acetate ester obtained by the formal condensation of acetic acid with propanol. It has the role of fragrance. It has the role of plant metabolite. Its functional parent is propan-1-ol. It is also related to or classified as acetate ester .
The molecule <smiles>CC(C)C[C@@H]1NC(=O)[C@H]2C[C@]3(OC(C)=O)[C@H](N2C1=O)N(C(C)=O)c1ccccc31</smiles> is an acetate ester obtained by the formal condensation of the hydroxy group of the fungal metabolite  protubonine A with acetic acid. It has been isolated from Aspergillus species. It has the role of Aspergillus metabolite. Its functional parent is protubonine A.   It is also related to or classified as dipeptide . It is also related to or classified as acetate ester . It is also related to or classified as acetamides, organic heterotetracyclic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>C(C(=CC(=O)[O-])C(=O)[O-])C(=O)[O-]</smiles> is a tricarboxylic acid trianion that is the conjugate base of aconitic acid. It is a conjugate base of an aconitic acid.
The molecule <smiles>C(CS(=O)(=O)O)[C@H](C(=O)O)N</smiles> is a homocysteic acid with D-configuration. It has a role as a metabotropic glutamate receptor agonist. It is an enantiomer of a L-homocysteic acid.
The molecule <smiles>CC(C)C[C@@H]1NC(=O)[C@H]2C[C@]3(O)[C@H](N2C1=O)N(C(C)=O)c1ccccc31</smiles> is an organic heterotetracyclic compound that is 6,10b,11,11a-tetrahydro-H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-,4(3H,5aH)-dione substituted by an acetyl group at position 6, a hydroxy group at position 10b and a 2-methylpropyl group at position 3. It has been isolated from  in Aspergillus species. It has the role of Aspergillus metabolite.  It is also related to or classified as tertiary alcohol .  It is also related to or classified as dipeptide . It is also related to or classified as acetamides, organic heterotetracyclic compound.
The molecule <smiles>C1=CC(=CC=C1[C+](C2=CC=C(C=C2)NC3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)[O-])NC6=CC=C(C=C6)S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the trisodium salt of 4,4'-{({4-[(4-sulfophenyl)imino]cyclohexa-2,5-dien-1-ylidene}methylene)bis[(4,1-phenylene)azanediyl]}di(benzene-1-sulfonic acid). A histological dye that can be used either on its own or part of a mixture (aniline blue WS) for staining collagen in Masson's trichrome and Mallory's method for connective tissue. It has a role as a histological dye and a fluorochrome. It contains a methyl blue(2-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine .
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is an alpha-D-glucoside that is (27R)-1,27-dihydroxyoctacosan-3-one on which the hydroxyl hydrogen at position 1 has been replaced by an alpha-D-mannosyl residue. It has a role as a marine metabolite. It is an alpha-D-mannoside, a ketone and a monosaccharide derivative.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)[O-])OO)OO</smiles> is an icosanoid anion that is the conjugate base of 8(S),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a bis(hydroperoxy)icosatetraenoate. It derives from an arachidonate. It is a conjugate base of an 8(S),15(S)-DiHPETE.
The molecule <smiles>CC(=O)CC(C(=O)C)O</smiles> is a diketone that is hexane-2,5-dione in which a hydrogen at position 3 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a diketone, a secondary alpha-hydroxy ketone and a beta-hydroxy ketone.
The molecule <smiles>CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)n2c1nc1OC=CC=Cc1c2=O</smiles> is an organic heterotricyclic compound that is 10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione substituted by a benzyl group at position 8 and an isopropyl group at position 11. It has been isolated from Aspergillus species. It has the role of Aspergillus metabolite. It is also related to or classified as lactam . It is also related to or classified as organic heterotricyclic compound, cyclic ether, organonitrogen heterocyclic compound.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA(4-).
The molecule <smiles>C[C@@]1(CC(=O)C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)[O-])O</smiles> is a phenolate anion obtained by deprotonation of the 5-OH group of nogalaviketone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a nogalaviketone.
The molecule <smiles>CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)n2c1nc1OC=CC=Cc1c2=O</smiles> is an organic heterotricyclic compound that is  10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione substituted by a benzyl group at position 8 and a butan-2-yl group at position 11. It has been isolated from Aspergillus species. It has the role of Aspergillus metabolite. It is also related to or classified as lactam . It is also related to or classified as organic heterotricyclic compound, cyclic ether, organonitrogen heterocyclic compound.
The molecule <smiles>C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O</smiles> is a naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 5 and 8 are replaced by hydroxy groups. It has a role as a plant metabolite, an antibacterial agent, an acaricide, an antineoplastic agent and an apoptosis inducer.
The molecule <smiles>CC/C=C\\C[C@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)[O-]</smiles> is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(+)-7-isojasmonyl]-L-isoleucine; major species at pH 7.3. It is a N-jasmonyl-L-alpha-amino acid anion and a N-[(3R)-jasmonyl]-L-isoleucinate. It is a conjugate base of a N-[(+)-7-isojasmonyl]-L-isoleucine.
The molecule <smiles>[H][C@@]1(CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@]3(O)[C@H](O)C[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> is an  ergostanoid that is ergosta-4,6,8(14),22-tetraene substituted by hydroxy groups at positions 9 and 11 and an oxo group at position 3. Isolated from a myxobacterial strain Sorangiineae, it exhibits activity against colon  adinocarcinoma cells. 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 11alpha-hydroxy steroid, ergostanoid, 9-hydroxy steroid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCC[C@H](CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine in which the O-acyl group is specified as (3R,11Z,14Z)-3-hydroxyicosadienoyl. It has a role as a mouse metabolite.