anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H](C(=O)N[C@](C)(C#N)C(C)C)OC1=C(C=C(C=C1)Cl)Cl is the stereoisomer of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide obtained by formal condensation of the carboxy group of (R)-2-(2,4-dichlorophenoxy)propanoic acid with the amino group of (S)-2-amino-2,3-dimethylbutanenitrile. It is an enantiomer of a (S,R)-fenoxanil.
The molecule CNC[C@@H](C1=CC(=C(C=C1)O)O)O is the R-enantiomer of adrenaline. It is a hormone secreted by the adrenal glands resulting in the 'fight-or-flight' response. It has a role as a hormone, an adrenergic agonist, a vasodilator agent, an alpha-adrenergic agonist, a bronchodilator agent, a vasoconstrictor agent, a beta-adrenergic agonist, a sympathomimetic agent, a mydriatic agent and a mouse metabolite. It is a conjugate base of a (R)-adrenaline(1+). It is an enantiomer of a (S)-adrenaline.
The molecule CC(=O)CO CC(=O)CO is A propanone that is acetone in which one of the methyl hydrogens is replaced by a hydroxy group. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is acetone . It is also related to or classified as primary alpha-hydroxy ketone  .   It is also related to or classified as primary alcohol  . It is also related to or classified as propanones , methyl ketone .
The molecule 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=CC=CC=C3 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=CC=CC=C3 is 1-[[(3S,9S,10R)-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]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC[C@H]1CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)C is a monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several species of Tabernaemontana. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, an organic heterotetracyclic compound, a methyl ester and an alkaloid ester.
The molecule NCCOP(O)(=O)OC[C@H](N)C(O)=O NCCOP(O)(=O)OC[C@H](N)C(O)=O is the L-enantiomer of serine phosphoethanolamine. It is also related to or classified as serine phosphoethanolamine  .
The molecule CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C is a steroid saponin that is (3beta,22E)-stigmasta-5,22-dien-3-ol attached to a beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It is isolated from Symplocos lancifolia. It has a role as a metabolite. It is a member of phytosterols, a steroid saponin, a beta-D-glucoside and a monosaccharide derivative. It derives from a stigmasterol. It derives from a hydride of a stigmastane.
The molecule O([C@@H]1OC([C@H](O)C(O)[C@@H]1O)C)[C@@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4 O([C@@H]1OC([C@H](O)C(O)[C@@H]1O)C)[C@@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4 is Catechin 3-O-alpha-L-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule 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)CC3=CC=CC=C3 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)CC3=CC=CC=C3 is 1-[(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]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC/C=C\\1/C2=CC(=C(C(=C2C(=O)O1)C)O)O is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methyl group at position 7 and a propylidene group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a metabolite and a Penicillium metabolite. It is a gamma-lactone, a member of 2-benzofurans and a member of catechols.
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O is a glucotetrose consisting of alpha-D-glucopyranosyl, beta-D-glucopyranosyl, alpha-D-glucopyranosyl and D-glucopyranoseresidues joined in sequence by three (1->4) glycosidic linkages. It derives from a beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp.
The molecule CC(/C(=N/OC(=O)NC)/C)S(=O)(=O)C is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical.
The molecule CCOC(=O)C(C)\C=C/C CCOC(=O)C(C)\C=C/C is an ethyl 2-methyl-3-pentenoate in which the double bond adopts a cis-configuration. It is also related to or classified as ethyl 2-methyl-3-pentenoate  .
The molecule C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5CC(=O)OC5)C is a tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a tetracyclic triterpenoid and a butan-4-olide.
The molecule [H]C(=O)C(CCC(O)=O)C(O)=O [H]C(=O)C(CCC(O)=O)C(O)=O is the 2-formyl derivative of glutaric acid. Its functional parent is glutaric acid . It is a conjugate acid of 2-formylglutarate(2-) . It is also related to or classified as aldehyde  . It is also related to or classified as dicarboxylic fatty acid , dicarboxylic acid .
The molecule CCCOC1=CC2=C(C=C1)N3[C@H]4C[C@@]([C@](O4)(N5C6=CC=CC=C6C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O is an organic heterooctacyclic compound that is 5-propoxy-1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is a gamma-lactam, an organic heterooctacyclic compound, a methyl ester, a hemiaminal, a tertiary alcohol and an indolocarbazole.
The molecule 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)CC3=CC=C(C=C3)OC 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)CC3=CC=C(C=C3)OC is (3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 24-hydroxy steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
The molecule S(OC[C@H]1OC(OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O S(OC[C@H]1OC(OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O is [(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .
The molecule CCCCCC/C=C/CCCC/C=C\\CCCC(=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 is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,11E)-octadecadienoic acid. It is a conjugate acid of a (5Z,11E)-octadecadienoyl-CoA(4-).
The molecule [H]C(=C([H])C1=CC=C[C@H](O)[C@@H]1O)C(O)=O [H]C(=C([H])C1=CC=C[C@H](O)[C@@H]1O)C(O)=O is 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid. It is a conjugate acid of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate . It is also related to or classified as 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid .
The molecule C1=CC(=C(C=C1C(CO)O)O)O is a tetrol composed of ethyleneglycol having a 3,4-dihydroxyphenyl group at the 1-position. It has a role as a metabolite and a mouse metabolite. It is a member of catechols and a tetrol.
The molecule C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)[O-] is a monocarboxylic acid anion that is the conjugate base of 3-indoleacrylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (E)-3-(indol-3-yl)acrylic acid.
The molecule 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)S(=O)(=O)C3=CN(C=N3)C 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)S(=O)(=O)C3=CN(C=N3)C is N-[[(3R,9S,10R)-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,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol; major species at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol.
The molecule CC/C=C\\C[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)OO2)O is a member of the class of prostaglandins H that is 9,11-epidioxyprosta-5,13,17-trienoic acid carrying an additional hydroxy substituent at the 15S-position. It has a role as a human metabolite. It is a prostaglandins H, a secondary alcohol and an olefinic compound. It is a conjugate acid of a prostaglandin H3(1-).
The molecule OC(=O)CCCCCCC1=CC=CC=C1 OC(=O)CCCCCCC1=CC=CC=C1 is 7-phenyl heptanoic acid. It is also related to or classified as medium-chain fatty acid  .
The molecule C=CCl is a monohaloethene that is ethene in which one of the hydrogens has been replaced by a chloro group. It has a role as a carcinogenic agent. It is a member of chloroethenes, a monohaloethene and a gas molecular entity.
The molecule CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O is a flavin mononucleotide that is riboflavin (vitamin B2) in which the primary hydroxy group has been converted to its dihydrogen phosphate ester. It has a role as a coenzyme, a bacterial metabolite, a human metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a FMN(3-).
The molecule CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O is the all-cis-isomer of a C22 polyunsaturated fatty acid having five double bonds in the 4-, 7-, 10-, 13- and 16-positions. It is a member of n-6 PUFA and a product of linoleic acid metabolism. It has the role of human metabolite . It has the role of Daphnia tenebrosa metabolite . It has the role of algal metabolite . It is a conjugate acid of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate . It is also related to or classified as omega-6 fatty acid , docosapentaenoic acid .
The molecule CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)([O-])OP(=O)([O-])[O-] is dianion of thiamine(1+) diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has a role as a cofactor. It is a conjugate base of a thiamine(1+) diphosphate.
The molecule C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)C[NH2+]2)C4=CC=CC=C4 is an organic cation obtained by protonation of the secondary amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant.
The molecule C(CN)OP(=O)(O)OC[C@H](O)COC(CCCCCCCCCCCCCCCCCCC)=O C(CN)OP(=O)(O)OC[C@H](O)COC(CCCCCCCCCCCCCCCCCCC)=O is A 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as icosanoyl. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . Its functional parent is icosanoic acid . It is also related to or classified as lysophosphatidylethanolamine 20:0  . It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine  .
The molecule C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl is N-[(2R,3R,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CCCCCCCCCCCCCCCCCCC[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 is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxybehenic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (R)-3-hydroxydocosanoyl-CoA(4-).
The molecule CC(=CCC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is a decaprenyl diphosphate having (Z)-stereochemistry in all but one of the double bonds. It is a conjugate acid of a trans,poly-cis-decaprenyl diphosphate(3-).
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C is 1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-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-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl is a member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(piperidin-4-yl)-5-methylphenyl and 2-(isopropylsulfonyl)phenyl substituents. Used for the treatment of ALK-positive metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is an aminopyrimidine, an aromatic ether, an organochlorine compound, a secondary amino compound, a member of piperidines and a sulfone.
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]3NC(C)=O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]3NC(C)=O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O is A linear amino tetrasaccharide comprised of alpha-L-fucosyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->2), (1->4) and (1->3). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino tetrasaccharide .
The molecule CCCCCCCCCCC/C=C\\C(=O)O is an alpha,beta-unsaturated monocarboxylic acid that is tetradecanoic acid (myristic acid) which has undergone formal dehydrogenation to introduce a double bond with Z configuration between positions 2 and 3. It is an alpha,beta-unsaturated monocarboxylic acid, a monounsaturated fatty acid and a long-chain fatty acid.
The molecule C/C(=C\\C=C\\C(=C\\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)[O-])O)C)C)\\C)/C=C/C(C(C)(C)O)OC is an oxo monocarboxylic acid anion obtained by the deprotonation of the carboxy group of globostellatic acid D. It is a conjugate base of a globostellatic acid D.
The molecule NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O is A 1-ribosyltriazole that is ribavirin in which the hydroxy group at the 5'-position is replaced by a phosphonooxy group. It is the active metabolite of the antiviral agent ribavirin. It has the role of antiviral agent . It has the role of drug metabolite . It has the role of EC 1.1.1.205 (IMP dehydrogenase) inhibitor . It has the role of human blood serum metabolite . Its functional parent is ribavirin . It is a conjugate acid of ribavirin 5'-monophosphate(2-) . It is also related to or classified as primary carboxamide  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as ribose monophosphate , aromatic amide , 1-ribosyltriazole .
The molecule 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)S(=O)(=O)C3=C(ON=C3C)C 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)S(=O)(=O)C3=C(ON=C3C)C is N-[[(3R,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,3,5-trimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCN1C2=CC3=C(C=C2C(=CC1(C)C)C)C(=C4C=C5C=CC([N+](=C5C=C4O3)CC)(C)C)C6=C(C=CC(=C6)C(=O)O)C(=O)O is the para-isomer of ATTO 590 cation. It has a role as a fluorochrome. It is a xanthene dye, a dicarboxylic acid, an organic heteropentacyclic compound and an organic cation.
The molecule COC1=CC(=CC2=C1O[C@H]([C@@H]2C(=O)[O-])C3=CC(=C(C=C3)O)OC)/C=C/C(=O)[O-] is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (-)-DCA-CC; major species at pH 7.3. It is a conjugate base of a (-)-DCA-CC. It is an enantiomer of a (+)-DCA-CC(2-).
The molecule CC1=CC(=CC2=C1C(=O)C3=C(C(=C(C(=C3O2)Cl)OC)Cl)O)OC is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at positions 1, chloro groups at positions 2 and 4, methoxy groups at positions 3 and 6 and a methyl group at position 8. It has a role as a fungal metabolite. It is a member of xanthones, a polyphenol, an aromatic ether and an organochlorine compound.
The molecule C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)([C@H](CO)O)O)N)O is a member of the class of tetracenequinones that is the major metabolite of the anthracycline doxorubicin, a chemotherapeutic agent effective against a broad range of malignant neoplasms. It is thought to exhibit cardiotoxic properties. It has a role as a drug metabolite and a cardiotoxic agent. It is a member of p-quinones, an anthracycline antibiotic, a deoxy hexoside, an aminoglycoside, a member of tetracenequinones, a member of phenols, an aromatic ether and a polyol. It derives from a hydride of a tetracene.
The molecule CCCCC\C=C/C\C=C/CCCCCCCCCC(O)=O CCCCC\C=C/C\C=C/CCCCCCCCCC(O)=O is an icosadienoic acid with double bonds at positions 11 and 14 (both Z). It has the role of metabolite . It is a conjugate acid of (11Z,14Z)-icosadienoate . It is also related to or classified as icosadienoic acid .
The molecule CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\C=C/CCCCCCCC CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\C=C/CCCCCCCC is A N-acylsphingosine in which the ceramide N-acyl group is specified as oleoyl. It has the role of mouse metabolite . Its functional parent is oleic acid . It is also related to or classified as N-acylsphingosine  .
The molecule C1[C@@H]2N(C1=O)[C@H](/C(=C/C=O)/O2)C(=O)[O-] is a monocarboxylic acid anion that is the conjugate base of clavaldehyde, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a clavaldehyde.
The molecule C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCCCCCCCC)=O)CO C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCCCCCCCCCCCCCC)=O)CO is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as icosanoyl. It has the role of mouse metabolite . Its functional parent is icosanoic acid . It is also related to or classified as lysophosphatidylethanolamine 20:0  . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine  .
The molecule 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 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 is (3S,9S,10R)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O is an anionic ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(d18:0/2-OH-26:0).
The molecule [C@@H]1([C@@H]2[C@@H]([C@H](C(=O)O2)O)O[C@@H]1O)O is a carbohydrate lactone obtained by intramolecular condensation of the 6-carboxy group with the 3-hydroxy group of alpha-mannofuranuronic acid. It has a role as a metabolite. It is a furofuran, a gamma-lactone and a carbohydrate lactone.
The molecule [H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O [H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O is the 1-alpha-anomer of D-glycero-D-manno-heptose 7-phosphate. It is a conjugate acid of D-glycero-alpha-D-manno-heptose 7-phosphate(2-) . It is also related to or classified as D-glycero-D-manno-heptose 7-phosphate  .
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@H]3O)O[C@H](CO)[C@H]2O[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@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino tetrasaccharide comprising D-galactose at the reducing end having a beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 6-position.  It is also related to or classified as oligosaccharide  . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .
The molecule 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=CC=C(C=C3)C(F)(F)F 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=CC=C(C=C3)C(F)(F)F is 1-[[(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]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1C(N=C(C(=O)N1)C2=CNC3=C2C=CC(=C3)Br)C4=CNC5=C4C=CC(=C5)Br is a member of the class of pyrazines that is 5,6-dihydropyrazin-2(1H)-one substituted at positions 3 and 6 by 6-bromo-1H-indol-3-yl groups. It is an antifungal drug isolated from deep water marine sponge Hamacantha sp. It has a role as a metabolite and an antifungal agent. It is an indole alkaloid, an organobromine compound, a member of pyrazines and a lactam.