mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(C(=O)N)[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@@H](CC(=O)N)C(=O)N[C@H](C(N[C@H](C(N[C@@H](CC(=O)N)C(N[C@H](C(=O)N1[C@@H](CCC1)C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N2[C@H](C(=O)NCC(NCCN(CCNC(CCC(N)=O)=O)C(CCCCS(=O)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)=O)=O)CCC2)=O)CO)=O)CC5=CC=C(C=C5)O)=O)C)CCCNC(N)=N)=O)=O)CC6=CC=C(C=C6)O)=O)CO)=O)CC=7N=CNC7)C(C)C)=O)C(C)C)=O)CCC(=O)N)=O)CC=8C=CC=CC8)=O)CC(C)C)=O)N</smiles> is A carbohydrate-functionalised sequence-defined oligo(amidoamine) in which an Asn-Leu-Phe-Gln-Val-Val-His-Asn-Ser-Tyr-Asn-Arg-Pro-Ala-Tyr-Ser-Pro-Gly amino acid sequence is linked via its terminal glycine residue to the terminal amino group of a (2-{[2-(4-amino-4-oxobutanamido)ethyl]amino}ethyl)amino chain, to the -NH- group proximal to the amino-acid-linked amino group  of which is also linked an alpha-L-rhamnosyl-(1->3)-beta-D-glucosyloxy disaccharide unit via a 5-(ethylsulfinyl)pentanoyl chain. It is also related to or classified as oligo(amidoamine).
The molecule <smiles>[H]C(=O)\C=C\C=C(C)\C=C\C([H])=O</smiles> is A 1,8-dialdehyde compound having double bonds in the 2-, 4- and 6-positions and a methyl substituent at the 4-position.  It is also related to or classified as enal . It is also related to or classified as dialdehyde, apo carotenoid.
The molecule <smiles>C=1(C(=C(C(=CC1C(=O)C)C)O)COCC)O</smiles> is hydroxyclavatol ethyl ether. Its functional parent is hydroxyclavatol. It is also related to or classified as polyketide . It is also related to or classified as resorcinols.
The molecule <smiles>O=C(O)[C@H](C(=C)C)CCC(=O)OC</smiles> is Pentanedioic acid 2-(1-methylethenyl)-5-methyl ester. It is also related to or classified as methyl-branched fatty acid.
The molecule <smiles>CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]</smiles> is a member of the class of acetophenones that is acetophenone substituted at the para-position by a nitro group. It is a C-nitro compound and a member of acetophenones.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a sphingomyelin 38:1 obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a henicosanoic acid.
The molecule <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 15-methylhexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent. It is also related to or classified as nucleoside .
The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3</smiles> is A 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional formyl substituent at position 4alpha. It has the role of human metabolite. It is also related to or classified as 4alpha-formyl steroid . It is also related to or classified as 3beta-sterol . It is also related to or classified as cholestanoid.
The molecule <smiles>Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12</smiles> is A dipyridodiazepine that is  5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection. It has the role of antiviral drug. It has the role of HIV-1 reverse transcriptase inhibitor. It is also related to or classified as cyclopropanes, dipyridodiazepine.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C</smiles> is 1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S([C@]1(N(C(=O)[C@H](SC)N(C1=O)C)C)CC2=CC=C(O)C=C2)C</smiles> is (3S,6R)-6-(para-hydroxybenzyl)-1,4-dimethyl-3,6-bis(methylthio)piperazine-2,5-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C1C2=C(OC(=C1)C3(OC3CCC)C)C4=C(O)C5=C(C(OC(=O)C)CCC5=O)C=C4C=C2CC(=O)O</smiles> is Kapurimycin A1. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@H](C(=O)[O-])O</smiles> is an N-acyl-(2S)-hydroxyglycinate that is the conjugate base of N-(9Z-octadecenoyl)-(2S)-hydroxyglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-(9Z-octadecenoyl)-(2S)-hydroxyglycine.
The molecule <smiles>C(CC[C@@H](C(N1[C@@H](CCC1)C(=O)[O-])=O)NC([C@H](C(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)[C@H]3N(CCC3)C([C@H](CC4=CC=C(C=C4)O)[NH3+])=O)=O)=O)(=O)[O-]</smiles> is A peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of human beta-casomorphin-6. It is the major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>C([C@H](C(=O)O)N)O</smiles> is the R-enantiomer of serine. It has a role as a NMDA receptor agonist, a human metabolite and an Escherichia coli metabolite. It is a D-alpha-amino acid and a serine. It is a conjugate base of a D-serinium. It is a conjugate acid of a D-serinate. It is an enantiomer of a L-serine. It is a tautomer of a D-serine zwitterion.
The molecule <smiles>O=C(C[C@H](CCCCCCCCCCCCCCC)O)O</smiles> is A 3-hydroxyoctadecanoic acid in which the chiral centre has S configuration. It is also related to or classified as 3-hydroxyoctadecanoic acid .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCCCCCCCC)CCCCC(OCCCC)=O</smiles> is A hexadecanoate ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of butanol. It has the role of insect repellent. It has the role of animal metabolite. It has the role of plant metabolite. It is also related to or classified as hexadecanoate ester .
The molecule <smiles>CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC</smiles> is A triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by butyric acid. It has the role of antineoplastic agent. It has the role of prodrug. It has the role of protective agent. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of apoptosis inducer. Its functional parent is butyric acid. It is also related to or classified as triglyceride . It is also related to or classified as butyrate ester .
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)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CCC=C(C)C)CO)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol. It is a conjugate base of an alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol.
The molecule <smiles>C1=CC(=CC=C1C(=O)NCCC(=O)[O-])N=NC2=CC(=C(C=C2)[O-])C(=O)O.O.O.[Na+].[Na+]</smiles> is the dihydrate of the disodium salt of balsalazide. A prodrug, releasing the anti-inflammatory 5-aminosalicylic acid (mesalazine) in the large intestine, it is used in the treatment of ulcerative colitis. It has a role as a gastrointestinal drug, an anti-ulcer drug and a non-steroidal anti-inflammatory drug. It is an organic sodium salt and a hydrate. It contains a balsalazide(2-). It derives from a balsalazide.
The molecule <smiles>[11B]</smiles> is the stable isotope of boron with relative atomic mass 11.009306, 80.1 atom percent natural abundance and nuclear spin 3/2. It is also related to or classified as boron atom .
The molecule <smiles>CN(CCC([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)n1ccc(=O)[nH]c1=O)C(N)=[NH2+]</smiles> is conjugate acid of deaminohydroxyblasticidin S having an anionic carboxy group and protonated primary amino and guanidino groups; major species at pH 7.3. It is a conjugate acid of deaminohydroxyblasticidin S. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC(O)CC(O)=O</smiles> is 3-hydroxyoctadecanoic acid. It is a conjugate acid of 3-hydroxyoctadecanoate. It is also related to or classified as hydroxyoctadecanoic acid, 3-hydroxy monocarboxylic acid.
The molecule <smiles>[O-]C(=O)\C=C\C=C\C1=CC(=[N+]=[N-])C(=O)C=C1</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-diazoavenalumic acid resulting from the deprotonation of the carboxy group; Major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cccc3[C@@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A member of the class of sennosides that is rel-(9R,9'R)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid which is substituted by hydroxy groups at positions 4 and 4', by beta-D-glucopyranosyloxy groups at positions 5 and 5', and by oxo groups at positions 10 and 10'. The exact stereochemisty at positions 9 and 9' is not known - it may be R,R (as shown) or S,S. It is also related to or classified as oxo dicarboxylic acid, sennosides.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl</smiles> is a carbamate ester obtained by the formal condensation of the hydroxy group of 17beta-estradiol with the carboxy group of bis(2-chloroethyl)carbamic acid. It has a role as an antineoplastic agent, an alkylating agent and a radiation protective agent. It is a carbamate ester, a 17beta-hydroxy steroid and an organochlorine compound. It derives from a 17beta-estradiol.
The molecule <smiles>CCCC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[Br-]</smiles> is an organic bromide salt of butylscopolamine. It is an antispasmodic drug which can relieve painful stomach cramps (including those linked with irritable bowel syndrome), bladder and menstrual cramps. It has a role as a muscarinic antagonist and an antispasmodic drug. It is an organic bromide salt and a quaternary ammonium salt. It contains a butylscopolamine.
The molecule <smiles>C=1(C(=CC(=CN1)C)C([O-])=O)C=2NC([C@](N2)(C)C(C)C)=O.[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazapic with 1 mol eq. of ammonia. It is also related to or classified as ammonium salt.
The molecule <smiles>Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O</smiles> is A hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7. It has been isolated from the leaves of Myrica rubra and other plants. It has the role of geroprotector. It has the role of antioxidant. It has the role of hypoglycemic agent. It has the role of antineoplastic agent. It has the role of cyclooxygenase 1 inhibitor. It has the role of plant metabolite. It has the role of food component. It is a conjugate acid of myricetin(1-).  It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as hexahydroxyflavone.
The molecule <smiles>C(/C=C\CCCCCCCCCCC)=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is (2E,4Z)-hexadecadi-2,4-enoyl-CoA(4-). It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-) . It is also related to or classified as (2E,4Z)-dienoyl-CoA(4-) .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cccc3C(C4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A diastereoisomeric mixture containing sennoside A and sennoside B that is used as a laxative and cathartic. Its components are found in senna (Senna alexandrina, also known as Cassia angustifolia), where sennoside A and sennoside B are present in equal amounts, and in rhubarbs (Rheum rhabarbarum), where sennoside A predominates. It has the role of laxative. It has the role of cathartic. It is also related to or classified as diastereoisomeric mixture.
The molecule <smiles>S([C@@]12N(C(=O)[C@@H](SC)N(C1=O)C)[C@@H]3[C@@H](O)C=CC=C3C2)C</smiles> is Dehydroxymethylbis(dethio)bis(methylthio)gliotoxin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=C(C=O)C(C)(C)CC=C1</smiles> is A monoterpenoid formally derived from beta-cyclocitral by dehydrogenation. Its functional parent is beta-cyclocitral. It is also related to or classified as monoterpenoid.
The molecule <smiles>C1C2CC3CC1CC(C2)(C3)N</smiles> is a member of the class of adamantanes that is used as an antiviral and antiparkinson drug. It has a role as an antiviral drug, an antiparkinson drug, a dopaminergic agent, an analgesic, a NMDA receptor antagonist and a non-narcotic analgesic. It is a primary aliphatic amine and a member of adamantanes. It is a conjugate base of an adamantan-1-aminium. It derives from a hydride of an adamantane.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)[O-])/C)/C)/C)/C)/C)/C)C</smiles> is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 7 prenyl units; major species at pH 7.3. It is a conjugate base of a 3,4-dihydroxy-5-all-trans-heptaprenylbenzoic acid.
The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)CCC([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>Nc1cccc(c1)S(O)(=O)=O</smiles> is 3-aminobenzenesulfonic acid. It is a conjugate acid of 3-aminobenzenesulfonate. It is also related to or classified as aminobenzenesulfonic acid.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(OC=4C=CC=CC4C3)NC1=O)C=5C(O)=CC=CC5C2)C</smiles> is Spirobrocazine B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O</smiles> is a polyprenyl glycosyl phosphate consisting of beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-).
The molecule <smiles>[H+].[H+].C1CCCN(CCC1)CCN=C(N)N.[O-]S(=O)(=O)[O-]</smiles> is a organic sulfate salt obtained from guanethidine and sulfuric acid in a 1:1 ratio. It has a role as an antihypertensive agent. It contains a guanethidine.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C)[C@H](C)CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O</smiles> is A mogroside that is mogrol in which the hydroxyl hydrogen at position 24 has been replaced by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl group. It has the role of plant metabolite. It has the role of bacterial xenobiotic metabolite. Its functional parent is mogrol. Its functional parent is beta-D-Glcp-(1->6)-beta-D-Glcp.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as mogroside, disaccharide derivative.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(=C2C(=C(C=C1C(=O)C)C)O[C@@]3([C@](C2)(C(O[C@@H]3C)=O)CC4=C(C(=CC(=C4O)C(C)=O)C)O)O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as polyketide . It is also related to or classified as resorcinols.
The molecule <smiles>C1C[C@H](C[C@@]2([C@@]1([C@@]([C@@](C=C2)(/C=C/C)[H])(\C(\[O-])=C/3\C(N[C@H](C3=O)CO)=O)C)[H])[H])C</smiles> is an organic anion resulting from the deprotonation of the enol moiety of trichosetin. It has the role of antibacterial agent. It has the role of phytotoxin. It is also related to or classified as organic anion.
The molecule <smiles>C[C@@H]1[C@@H](O)[C@@H]2\C=C(C)\C(=O)c3c(O)c(C)c(O)c4C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC2=O)=CC(=O)c34</smiles> is Rifamycin Z. 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@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)/C)OC)OC(=O)N)\\C)C)O)OC</smiles> is a 19-membered macrocyle that is geldanamycin in which the methoxy group attached to the benzoquinone moiety has been replaced by a 2-(N,N-dimethylamino)ethylamino group. It has a role as a Hsp90 inhibitor. It is a secondary amino compound, a tertiary amino compound, an ansamycin, a member of 1,4-benzoquinones and a carbamate ester. It derives from a geldanamycin.
The molecule <smiles>C[C@@H](O)[C@H](O)C1CNc2nc(N)[nH]c(=O)c2N1</smiles> is tetrahydrodictyopterin. It has the role of prosthetic group. It is also related to or classified as 5,6,7,8-tetrahydrobiopterin .
The molecule <smiles>C[C@H](/C=C/[C@H](C)C(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C</smiles> is a 3beta-sterol having a 5alpha-ergostane skeleton with double bonds at C-6, C-9(11), C-22 and C-25 and a peroxy group between positions 5 and 8. An antineoplastic agent isolated from Okinawan sponge of the genus Axinyssa. It has a role as a metabolite and an antineoplastic agent. It is an organic peroxide, an organic heterotetracyclic compound, a secondary alcohol and a 3beta-sterol. It derives from a hydride of a 5alpha-ergostane.
The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of 3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as steroid acid anion.
The molecule <smiles>[O-]C(=O)CCCCC1CCSS1</smiles> is A thia fatty acid anion that is the conjugate base of lipoic acid; major species at pH 7.3. It has the role of human metabolite. It has the role of fundamental metabolite. Its functional parent is octanoate. It is also related to or classified as thia fatty acid anion.
The molecule <smiles>C1C[C@H](C[C@@]2([C@@]1([C@@]([C@@](C=C2)(/C=C/C)[H])(\C(\[O-])=C/3\C(N([C@H](C3=O)CO)C)=O)C)[H])[H])C</smiles> is an organic anion resulting from the deprotonation of the enol moiety of equisetin. Major species at pH 7.3. It has the role of quorum sensing inhibitor. It is also related to or classified as organic anion.
The molecule <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 14-methylpentadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent. It has the role of marine metabolite. It has the role of bacterial metabolite. It is also related to or classified as nucleoside .
The molecule <smiles>C[C@@H]1C[C@@H](C[C@@H]([C@]12CC[C@H](C2)C(=C)C)C=O)O</smiles> is a vetispirane sesquiterpenoid that consists of (2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane bearing a formyl substituent at position 6. It has a role as an antifungal agent and a phytoalexin.
The molecule <smiles>C(CCN)C[C@H](C(=O)[O-])N</smiles> is an optically active form of lysinate having D-configuration. It has a role as a bacterial metabolite and a fungal metabolite. It is a conjugate base of a D-lysine. It is an enantiomer of a L-lysinate.
The molecule <smiles>NC(=O)CCCCC1CCSS1</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of lipoic acid with ammonia. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is lipoic acid. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as dithiolanes.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)OCCS</smiles> is A glycoside that consists of 2-sulfanylethyl beta-D-glucoside having an alpha-L-rhamnosyl residue at the 3-position. It is also related to or classified as glycoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>[Na+].[Na+].[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21)OP([O-])([O-])=O</smiles> is an organic sodium salt which is the disodium salt of estramustine phosphate. It is also related to or classified as organic sodium salt.
The molecule <smiles>OC[C@@H]1[C@@]2(N(C=3C([C@@]42[C@H]5N(CC4)C\C(\[C@@]1(C5)[H])=C\C)=CC=CC3)C(C)=O)[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H26N2O2, isolated from several species of Strychnos. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as acetamides, organic heteropentacyclic compound, tertiary amino compound, monoterpenoid indole alkaloid.