mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=C(C=C(C=C1)O)CC[C@H]2[C@@H]3CC[C@@H]([C@]3(CCC2=O)C)[C@H](C)C(=O)O</smiles> is an oxo seco-steroid that is 9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid bearing an additional phenolic hydroxy substituent at position 3. It is an oxo seco-steroid, a member of phenols, a 7-oxo monocarboxylic acid and a carbobicyclic compound. It is a conjugate acid of a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oate.
The molecule <smiles>CCCCCCCCCCCCCCCC(O)C(CO[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O)C(O)=O)NC(=O)[C@@H](O)CCCCCCCCCCCC</smiles> is A neutral glycosphingolipid comprising a tetrasaccharide unit, alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA, attached to a 3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}octadecyl lipid group. It is also related to or classified as neutral glycosphingolipid.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCNC(=O)CON)OCCCCCCCCCCCCCCCC</smiles> is a dialkylglycerophosphoethanolamine in which the amino group of 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine (DHPE) carries an (aminooxy)acetyl functionality. It has a role as a microarray analysis reagent. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>C[C@](O)(CCCCCCCCCCCCc1ccccc1)C[C@]1(C)OC(=O)C[C@@H]1O</smiles> is A  butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradecyl group at position 5 and a methyl group at position 5 (the 4S,5S stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has the role of metabolite.  It is also related to or classified as diol . It is also related to or classified as butan-4-olide.
The molecule <smiles>[H][C@]1(O)[C@H](O)C[C@@](O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of trans-5-O-caffeoyl-D-quinic acid; major species at pH 7.3. It has the role of plant metabolite. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C(CO)[NH+](CCO)CC(=O)[O-]</smiles> is a bicine that is amino acetate in which the nitrogen atom is substituted by 2 (2-hydroxyethyl)- groups. It is a conjugate acid of a [bis(2-hydroxyethyl)amino]acetate. It is a tautomer of a N,N-bis(2-hydroxyethyl)glycine.
The molecule <smiles>[H][C@@]12C(=O)C=C[C@@]1(C)CCC1=C2C(=O)C=C2C=C[C@H](Cl)[C@@H](Cl)[C@]12CCl</smiles> is an androstanoid  that is androsta-3,5,8,16-tetraene substituted by chloro groups at positions 1, 12 and 19 and oxo groups at positions 7 and 15 (the 1beta,2alpha stereoisomer). It is isolated from burrowing sponge Cliona nigricans and exhibits cytotoxic efficacy. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as 7-oxo steroid . It is also related to or classified as androstanoid, 15-oxo steroid, chlorinated steroid.
The molecule <smiles>CC1=CC(=CC(=C1C=O)O)O</smiles> is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogen at position 6 has been replaced by a methyl group. It is a fungal metabolite isolated from Grifola frondosa and Phlebiopsis gigantea. It has a role as an apoptosis inducer, an anti-inflammatory agent and a fungal metabolite.
The molecule <smiles>C1(=C(C(=O)C(=C(C1=O)O)O)O)O</smiles> is a hydroxybenzoquinone in which all four protons of the benzoquinone structure are substituted by hydroxy groups. A systemic keratolytic, it is normally supplied as its hydrate (CHEBI:137471). It has a role as a keratolytic drug.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-diarachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-diarachidonoyl-sn-glycero-3-phosphate.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[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]2O)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O</smiles> is A branched amino pentasaccharide having beta-D-galactose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl moiety at the 3-position. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CC(=O)[O-].[K+]</smiles> is a potassium salt comprising equal numbers of potassium and acetate ions It has a role as a food acidity regulator. It contains an acetate.
The molecule <smiles>[H][C@@]12CC(=O)O[C@]1(C)C[C@](C)(CCCCCCCCCCc1ccc(O)cc1)OO2</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has the role of metabolite.  It is also related to or classified as phenols . It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)([O-])OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy, phosphate and diphosphate functions of (Kdo)2-lipid A 1-diphosphate; major species at pH 7.3. It is an anionic phospholipid, a carbohydrate acid derivative anion and a dicarboxylic acid dianion. It is a conjugate base of a (Kdo)2-lipid A 1-diphosphate (E. coli).
The molecule <smiles>CC(\C=C\CC\C=C\C=C\C=C(/C)C(O)=O)[C@H](O)[C@@H](C)[C@H](O)\C=C\C=C\C=C\C=C\C=C\C=C\CC(OS(O)(=O)=O)C(C)C(=O)C[C@@H](O)C[C@@H](O)\C=C\C[C@H](O)C[C@@H](O)C[C@H](O)\C=C\C[C@@H](O)C[C@H](O)\C=C\C[C@@H](O)C[C@@H](O)CCCNC(N)=N</smiles> is Clethramycin. It has the role of metabolite. It is also related to or classified as ultra-long-chain fatty acid .
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OP(=O)([O-])[O-])[NH+]=C(N)N)O)[NH3+]</smiles> is a zwitterion that is derived from 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate by deprotonation of the phosphate OH groups and protonation of the amino and guanidino groups. It is a tautomer of a 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate.
The molecule <smiles>CCCCCCC/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(=N/[C@]([C@](C)([H])O)([H])/C(=N/[C@]1(CCCCN=C(C(=C([H])[C@@](C)([H])N=C1O)[H])O)[H])/O)/O</smiles> is A syrbactin derivative with a 12-carbon sidechain. It exhibits a protease-inhibition activity, and is synthesized by a non-ribosomal peptide synthase in Photorhabdus luminescens. It has the role of proteasome inhibitor. It has the role of bacterial metabolite. Its functional parent is syrbactin.  It is also related to or classified as lactam . It is also related to or classified as polyketide . It is also related to or classified as pentol . It is also related to or classified as homodetic cyclic peptide, azamacrocycle.
The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is A glycoside phosphate comprising D-ribitol-5-phosphate having a beta-D-ribosyl residue attached at the 1-position. Its functional parent is ribitol. It is also related to or classified as glycoside phosphate.
The molecule <smiles>[H][C@]12CC(=O)O[C@@]1(C)C[C@](C)(CCCCCC\C=C\C=C\c1ccccc1)OO2</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has the role of metabolite.  It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>C1CN=C(N1)C2COC3=CC=CC=C3O2</smiles> is a benzodioxine that is 2,3-dihydro-1,4-benzodioxine in which one of the hydrogens at position 2 has been replaced by a 4,5-dihydro-1H-imidazol-2-yl group. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine and a member of imidazolines.
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)NC(=O)C)CO)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)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 galactosyl residue has been glycosylated at position 4 by a 2-acetamido-beta-D-galactopyranosyl residue. It is a member of neuraminic acids and a heptasaccharide derivative.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=CC=N4</smiles> is (6S,7S,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]1(Oc2c(OC)cc3ccc(=O)oc3c2O[C@H]1CO)c1ccc(O)c(OC)c1</smiles> is an organic heterotricyclic compound that is 2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one substituted by 4-hydroxy-3-methoxy phenyl group at position 3, a hydroxymethyl group at position 2 and a methoxy group at position 5 (the 2S,3R stereoisomer). An epimer of cleomiscosin A, it is isolated from the aerial parts of Rhododendron collettianum and exhibits inhibitory activity towards the enzyme tyrosinase. It has the role of metabolite. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It is also related to or classified as primary alcohol . It is also related to or classified as delta-lactone .  It is also related to or classified as phenols . It is also related to or classified as organic heterotricyclic compound, aromatic ether.
The molecule <smiles>CC(C)C1=C[C@@]2(CC[C@H]3[C@@]4(CCC[C@@]3(C2=CC1=O)C(=O)OC4)C)O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid, a tetracyclic diterpenoid and a cyclic terpene ketone.
The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO</smiles> is 11beta,17alpha,21-trihydroxypregnenolone. It has the role of mouse metabolite. Its functional parent is pregnenolone. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid .   It is also related to or classified as 11beta-hydroxy steroid . It is also related to or classified as 17alpha-hydroxy steroid, 21-hydroxy steroid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O</smiles> is A linear amino pentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->6)-beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>C(CCCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCCCO</smiles> is an omega-hydroxy fatty acid that is the 32-hydroxy derivative of dotriacontanoic acid. It is an omega-hydroxy-ultra-long-chain fatty acid and a straight-chain fatty acid. It derives from a dotriacontanoic acid. It is a conjugate acid of an omega-hydroxydotriacontanoate.
The molecule <smiles>[H][C@@]12CC(=O)O[C@]1(C)C[C@](C)(CCCCCC\C=C\C=C\c1ccccc1)OO2</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has the role of metabolite.  It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>CC1C(C2=C(C(=CC=C2)O)C(=O)O1)O</smiles> is an isochromane that is mellein bearing a hydroxy group at position 4. It has a role as an antifungal agent, a fungal metabolite, a plant metabolite, an animal metabolite and an antimicrobial agent. It is a member of isochromanes, a member of phenols and a delta-lactone. It derives from a mellein.
The molecule <smiles>C1=CC(=C(C2=C1NC=C2OP(=O)(O)O)Cl)Br</smiles> is an aryl phosphate that is indoxyl phopshate in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is used to test for the presence of an enzyme, alkaline phosphatase, which cleaves the phosphate group to give 5-bromo-4-chloroindoxyl, which immediately dimerises to give an intensely blue product. It has a role as a chromogenic compound. It is an organochlorine compound, an organobromine compound, a member of indoles and an aryl phosphate. It derives from an indoxyl.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3R,9S,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]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]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1OC(=O)c2c1c(O)c1cc(OC)c(OC)cc1c2-c1ccc2OCOc2c1</smiles> is Cleistanone(rac). It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>CC1=CC(CC(CC([O-])=O)C([O-])=O)=CC=C1</smiles> is A dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 3-methylbenzylsuccinic acid; Major species at pH 7.3. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CC(=O)C12C3=C([C@@](C(=N3)CC4=N[C@@](CC5=C([C@](C(=N5)/C=C(\\N1)/[C@H]([C@]2(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C(=C4CCC(=O)O)CC(=O)O)C)(C)CCC(=O)O)CC(=O)O</smiles> is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which five methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction. It is a conjugate acid of a precorrin-5(8-) and a precorrin-5(7-).
The molecule <smiles>CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC([O-])=O</smiles> is (R)-4'-phosphopantothenate(1-). Its functional parent is (R)-pantothenic acid. It is a conjugate acid of (R)-4'-phosphopantothenate(2-). It is also related to or classified as amidoalkyl phosphate.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O</smiles> is A branched aminopentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>[H][C@]12CC(=O)O[C@@]1(C)C[C@](C)(CCCCCCCC\C=C\C=C\c1ccccc1)OO2</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has the role of metabolite.  It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>C([C@H]([C@@H](C(=O)N)O)N)(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is the (3S)-hydroxy-derivative of L-asparagine. It is also related to or classified as L-asparagine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1=C[NH+]=C(N1)Cl</smiles> is an imidazolium ion having a chloro substituent at the 2-position. It is a conjugate acid of a 2-chloroimidazole.
The molecule <smiles>[Na+].[Na+].[H][C@@]12CCC3C[C@H](OS([O-])(=O)=O)[C@H](C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@H](C)C(OC(=O)CCC)C(OC(=O)CCC)C(CC)C(C)C)[C@@H](O)[C@H](OC(C)=O)[C@@]21[H])OS([O-])(=O)=O</smiles> is an organic sodium salt which is the disodium salt of clathsterol disulfonic acid. It is obtained from the extract of a sponge Clathria sp. and acts as an inhibitor of HIV-1 reverse transcriptase (RT). It has the role of metabolite. It has the role of HIV-1 reverse transcriptase inhibitor.  It is also related to or classified as butyrate ester . It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of palmitoleic acid. It has a role as an anti-inflammatory agent. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid, a N-(monounsaturated fatty acyl)ethanolamine and a N-acylethanolamine 16:1. It derives from a palmitoleic acid.
The molecule <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is A polysaccharide derivative consisting of fourteen alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages. It is also related to or classified as polysaccharide derivative.
The molecule <smiles>[H][C@@]12CC(=O)O[C@]1(C)C[C@](C)(CCCCCCCC\C=C\C=C\c1ccccc1)OO2</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has the role of metabolite.  It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>CCCCC/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of an 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA.
The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@H]([C@H]([C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of beta-muricholoyl-CoA; major species at pH 7.3. It is a conjugate base of a beta-muricholoyl-CoA.
The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-40364. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cccc2c1n(C)c1O[C@H](Cc1c2=O)C(C)C</smiles> is Lunacrine. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>C/C(=C/C(=C/C1=CC=CC=C1)/C)/C=C/C2=CC(=CC(=O)O2)OC</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3Z,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite.
The molecule <smiles>OC(C(O)=O)c1ccccc1</smiles> is A 2-hydroxy monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by phenyl and hydroxyl groups. It has the role of antibacterial agent. It has the role of human xenobiotic metabolite. Its functional parent is acetic acid. It is a conjugate acid of mandelate. It is also related to or classified as benzenes, 2-hydroxy monocarboxylic acid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (9R)-9-hydroxydecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#16 and a (9R)-9-hydroxydecanoic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O</smiles> is the beta anomer of beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc. It has the role of epitope. It is also related to or classified as beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc .
The molecule <smiles>[H][C@]12CC(=O)O[C@@]1(C)C[C@](C)(CCCCCCCCCCCCc1ccc(O)cc1)OO2</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has the role of metabolite.  It is also related to or classified as phenols . It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@@H](C(=O)O)N</smiles> is a N(6)-acyl-L-lysine having (2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl as the N(6)-acyl group. It is a proteinogenic amino acid, a N(6)-acyl-L-lysine and a pyrrolysine. It is a conjugate base of a L-pyrrolysinium. It is a tautomer of a L-pyrrolysine zwitterion.
The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)CC3CC3)CO)C4=CC=CC=C4</smiles> is (2R,3R)-1-(2-cyclopropyl-1-oxoethyl)-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.