anonymous041/ChEBI-Augmented huggingface dataset:
The molecule 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)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)O[C@H]7[C@H]([C@H](O[C@H]([C@@H]7O)O)CO)O)NC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@]9(C[C@@H]([C@H]([C@@H](O9)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)CO)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CO)O)O is a ten-membered branched glucosamine oligosaccharide consisting of two alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal units connected via a beta-(1->4) linkage from the galactose to the glucose.
The molecule C(CCCCC1C(O1)C(C/C=C\CCCCC)O)CCCC([O-])=O C(CCCCC1C(O1)C(C/C=C\CCCCC)O)CCCC([O-])=O is 10(11)-epoxy-12-hydroxy-(14Z)-icosenoate(1-). It is also related to or classified as epoxy fatty acid anion , hydroxy fatty acid anion , icosanoid anion .
The molecule 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)CNC 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)CNC is 1-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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 [O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O [O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O is the anion resulting from the removal of a proton from the carboxylic acid group of clorazepic acid. It is also related to or classified as monocarboxylic acid anion  .
The molecule CN1C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC CN1C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC is LSM-40558. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@]12CCC[C@]3([C@@H]1[C@](C(=O)C4=C3C=C5C(=C4)C(=O)C6=C(C5=O)NCCS6(=O)=O)(OC2)O)C is an organic heterohexacyclic compound that is isolated from New Caledonian deep water sponge and exhibits antiplasmodial properties. It has a role as a metabolite and an antiplasmodial drug. It is an organic heterohexacyclic compound, a secondary amine, a cyclic hemiketal, a sulfone and a member of p-quinones. It derives from an alisiaquinone A.
The molecule O=C(O)C1OC(O)C(NC(=O)C)C(NC(=O)C)C1OC2OC(CO)C(O)C(O)C2NC(=O)C O=C(O)C1OC(O)C(NC(=O)C)C(NC(=O)C)C1OC2OC(CO)C(O)C(O)C2NC(=O)C is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2,3-diacetamido-2,3-dideoxy-beta-D-mannopyranuronic acid joined in sequence by a (1->4) glycosidic bond. It has the role of epitope . It is also related to or classified as acetamides , amino disaccharide , monocarboxylic acid .
The molecule CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C is a penicillin compound having a 6beta-(phenoxyacetyl)amino side-chain. It is a penicillin allergen and a penicillin. It is a conjugate acid of a phenoxymethylpenicillin(1-).
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC is 4-fluoro-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 1-acyl group is specified as arachidonoyl. It is a conjugate base of a 1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol.
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 5-hydroxypentanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and an omega-hydroxy fatty acid ascaroside. It derives from a 5-hydroxypentanoic acid and an oscr#9.
The molecule C(CCCCCC/C=C/[C@@H](CC1C(C/C=C\CC)O1)O)(=O)[O-] C(CCCCCC/C=C/[C@@H](CC1C(C/C=C\CC)O1)O)(=O)[O-] is 12(13)-epoxy-(10R)-hydroxy-(8E,15Z)-octadecadienoate(1-). It is also related to or classified as octadecanoid anion , epoxy fatty acid anion , hydroxy fatty acid anion .
The molecule C1C(OC2=CC(=C(C=C2C1=O)O)O)C3=CC=C(C=C3)O is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 6, 7 and 4'. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
The molecule [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C is 7alpha,24-dihydroxycholesterol. Its functional parent is cholesterol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 24-hydroxy steroid , oxysterol .
The molecule C1COC(=O)[C@H]1N is the L-enantiomer of homoserine lactone. It is a conjugate base of a L-homoserine lactone(1+). It is an enantiomer of a D-homoserine lactone.
The molecule [H+].C1=CC=C(C=C1)NC2=CC=C(C=C2)C(=C3C=CC(=NC4=CC=CC=C4)C=C3)C5=CC=C(C=C5)NC6=CC=CC=C6 is an organic cation obtained by protonation of spirit blue base. It is a conjugate acid of a spirit blue base.
The molecule O=C(O)C1OC(O)C(NC(=O)C)C(NC(=O)C)C1OC2OC(CO)C(O)C(O)C2NC(=O)C O=C(O)C1OC(O)C(NC(=O)C)C(NC(=O)C)C1OC2OC(CO)C(O)C(O)C2NC(=O)C is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2,3-diacetamido-2,3-dideoxy-alpha-D-mannopyranuronic acid joined in sequence by a (1->4) glycosidic bond. It has the role of epitope . It is also related to or classified as acetamides , amino disaccharide , monocarboxylic acid .
The molecule C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O)O is a member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 2', 3, 4, 4', and 6'. It derives from a chalcone. It is a conjugate acid of a 2',3,4,4',6'-pentahydroxychalcone(1-).
The molecule CC1=CC(=O)C2=CC=CC=C2C1=O is a member of the class of 1,4-naphthoquinones that is 1,4-naphthoquinone which is substituted at position 2 by a methyl group. It is used as a nutritional supplement and for the treatment of hypoprothrombinemia. It has a role as a nutraceutical.
The molecule C(CCCCCC[C@H](/C=C\C/C=C\C/C=C\CC)OO)(=O)[O-] C(CCCCCC[C@H](/C=C\C/C=C\C/C=C\CC)OO)(=O)[O-] is 8R-HPOTrE(1-). It is also related to or classified as octadecanoid anion , hydroperoxy fatty acid anion .
The molecule C1(=CC(=C(C2=C1C(=CC(O2)=O)OC)C3=C(C4=C(C=C3O)OC(C=C4OC)=O)C)O)C C1(=CC(=C(C2=C1C(=CC(O2)=O)OC)C3=C(C4=C(C=C3O)OC(C=C4OC)=O)C)O)C is A bicoumarin that is 7-hydroxy-4-methoxy-5-methyl-2H-chromen-2-one substituted by a 7-hydroxy-4-methoxy-5-methyl-2-oxo-2H-chromen-6-yl group at position 8. It has the role of Aspergillus metabolite . It is a conjugate acid of desertorin A(1-) . It is also related to or classified as bicoumarin .
The molecule N=1N(C(=C(C(C1)=O)C(=O)[O-])CC)C2=CC=C(C=C2)Cl.[K+] N=1N(C(=C(C(C1)=O)C(=O)[O-])CC)C2=CC=C(C=C2)Cl.[K+] is A potassium salt resulting from the reaction of equimolar amounts of clofencet and potassium hydroxide. It is used as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has the role of chemical hybridisation agent . It is also related to or classified as potassium salt .
The molecule CN1C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC CN1C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC is LSM-40560. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N(C)[C@@]24[H] [H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N(C)[C@@]24[H] is 17-O-acetylajmaline. Its functional parent is ajmaline . It is also related to or classified as acetate ester  . It is also related to or classified as hemiaminal  .
The molecule [NH3+][C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C([O-])=O [NH3+][C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C([O-])=O is an L-aminoacyl-L-amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of L-phenylalanyl-L-phenylalanine; major species at pH 7.3. It is also related to or classified as L-aminoacyl-L-amino acid zwitterion  .
The molecule CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)[NH3+])C(=O)[O-])C is zwitterionic form of 6-aminopenicillanic acid arising from migration of a proton from the carboxy group to the 6-amino group; major species at pH 7.3. It is a conjugate acid of a 6-aminopenicillanate. It is a tautomer of a 6-aminopenicillanic acid.
The molecule O=C1N=C2C(=NC(=C([O-])N2CC(O)C(O)C(O)CO)C)C(=O)N1 O=C1N=C2C(=NC(=C([O-])N2CC(O)C(O)C(O)CO)C)C(=O)N1 is the conjugate base of 7-hydroxy-6-methyl-8-(1-D-ribityl)lumazine arising from deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion .
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=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)C(=O)NC3=C(ON=C3C)C is 1-[[(3R,9R,10S)-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 CCCCCCCCCCCC(=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 acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of lauroyl-CoA; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a lauroyl-CoA.
The molecule C[C@@H]1C[C@@H]([C@@H]2[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C)O is a pseudoguaianolide isolated from the aerial parts of Inula hupehensis. It has a role as a plant metabolite and an anti-inflammatory agent. It is a pseudoguaianolide, a gamma-lactone, an organic heterotricyclic compound, a cyclic ketone and a secondary alcohol.
The molecule CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OCCN5CCOCC5 is a member of the class of pyrazoles that is an immunomodulator used for treatment of rheumatoid arthritis, Crohn's disease and psoriasis. It has a role as an immunomodulator and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of morpholines, a member of pyrazoles, a member of naphthalenes, a member of ureas and an aromatic ether.
The molecule C(CCCCCC/C=C/[C@@H](C/C=C\C/C=C\CC)OO)(=O)[O-] C(CCCCCC/C=C/[C@@H](C/C=C\C/C=C\CC)OO)(=O)[O-] is 10R-HPOTrE(1-). It is also related to or classified as octadecanoid anion , hydroperoxy fatty acid anion .
The molecule CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C is 1-(3-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N[C@H]2CO)CN(C(C)C)C(=O)C3=CC=CC=C3F CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N[C@H]2CO)CN(C(C)C)C(=O)C3=CC=CC=C3F is LSM-40513. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)[O-])(C)CC(=O)[O-])C)CC(=O)[O-])(C)CCC(=O)[O-])/C)CCC(=O)[O-])(C)C)CCC(=O)[O-])(C)CC(=O)N.[Co] is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cob(II)yrinic acid c monoamide. It is a conjugate base of a cob(II)yrinic acid c monoamide.
The molecule C1CCC(=O)CC1 is a cyclic ketone that consists of cyclohexane bearing a single oxo substituent. It has a role as a human xenobiotic metabolite.
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC is an optically active 1,2-diacylglycerol 3-diphosphate compound having a 1-hexadecanoyl substituent at the O-1 position and a (Z)-octadec-9-enoyl substituent at the O-2 position. It derives from a glycerol.
The molecule [C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC([O-])=O)=O)CC(N)=O)=O)CCCC[NH3+])=O)CCC1)C(N[C@H](C(N[C@H](C(N4[C@H](C(N[C@@H](CC=5C=CC(=CC5)O)C(=O)N[C@H](C([O-])=O)[C@H](CC)C)=O)CCC4)=O)CCCNC(N)=[NH2+])=O)CCCNC(N)=[NH2+])=O [C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC([O-])=O)=O)CC(N)=O)=O)CCCC[NH3+])=O)CCC1)C(N[C@H](C(N[C@H](C(N4[C@H](C(N[C@@H](CC=5C=CC(=CC5)O)C(=O)N[C@H](C([O-])=O)[C@H](CC)C)=O)CCC4)=O)CCCNC(N)=[NH2+])=O)CCCNC(N)=[NH2+])=O is A peptide cation obtained from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-isoleucine residues, and protonation of the side chains of L-lysyl and L-arginyl residues of neurotensin (1-12). It is the major species at pH 7.3. It has the role of human metabolite . It is a conjugate acid of neurotensin (1-12) . It is also related to or classified as peptide cation .
The molecule COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC is a pentamethoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 3' and 4' respectively. It has a role as a plant metabolite. It derives from a flavone.
The molecule C([C@@H](C(=O)[O-])[NH3+])S(=O)[O-] is an alpha-amino-acid anion that is the conjugate base of 3-sulfino-L-alanine, arising from deprotonation of the sulfino and carboxy groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3-sulfino-L-alanine. It is a conjugate acid of a 3-sulfinato-L-alaninate(2-).
The molecule CCCCCCCCC(OO)\C=C\CCCCCCC([O-])=O CCCCCCCCC(OO)\C=C\CCCCCCC([O-])=O is A hydroperoxy fatty acid anion resulting from the deprotonation of the carboxy group of 10-hydroperoxy-8E-octadecenoic acid. The major species at pH 7.3. It is also related to or classified as hydroperoxyoctadecenoate , hydroperoxy fatty acid anion .
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)C(=O)O 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)C(=O)O is 4-[[[(3S,9S,10S)-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-methylamino]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C [H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C is an acyl-CoA(4-) that is the tetraanion of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has the role of human metabolite . It is also related to or classified as 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-)  .
The molecule C[C@@]1(C[C@]2([C@H](CC(=O)O2)OO1)C)CCCCCCCCCCCCC3=CC=C(C=C3)O is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols.
The molecule CCCCCCCCCCCC(=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 a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lauric (dodecanoic) acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a dodecanoic acid. It is a conjugate acid of a lauroyl-CoA(4-).
The molecule O=C(N)C1=CC=C(C(=C1)CC)N2N=C(C=3C2=NC=CC3N4C=NC(=C4)C=5C=NN(C5)C)C(C)C O=C(N)C1=CC=C(C(=C1)CC)N2N=C(C=3C2=NC=CC3N4C=NC(=C4)C=5C=NN(C5)C)C(C)C is pimitespib is a specific inhibitor of heat shock protein 90 (Hsp90) subtypes alpha and beta, with potential antineoplastic and chemo/radiosensitizing activities. Upon oral administration, pimitespib specifically binds to and inhibits the activity of Hsp90 alpha and beta; this results in the proteasomal degradation of oncogenic client proteins, which inhibits client protein dependent-signaling, induces apoptosis, and inhibits the proliferation of cells overexpressing HSP90alpha/beta. It is also related to or classified as organic molecular entity .
The molecule C[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1N=C(NC3=O)[O-])O)O)O is a polyanionic polymer derived from oxidised coenzyme F420-(gamma-Glu)n. Major microspecies at pH 7.3 It has a role as a coenzyme. It is a dialkyl phosphate anion, a carboxylic acid anion and a polyanionic polymer. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-).
The molecule CC(C)C1=C(C=C2C(=C1)[C@@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O 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 and a tetracyclic diterpenoid.
The molecule CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(C)=O CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(C)=O is A N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as acetyl; major species at pH 7.3. It is also related to or classified as N-acylsphingosine 1-phosphate(2-)  .
The molecule CCOC1=CC=C2N(C(=O)[C@@]3(CC[C@@H](CC3)OCCN3CCOCC3)C2=C1)S(=O)(=O)C1=C(OC)C=C(C=C1)C(=O)NC(C)(C)C CCOC1=CC=C2N(C(=O)[C@@]3(CC[C@@H](CC3)OCCN3CCOCC3)C2=C1)S(=O)(=O)C1=C(OC)C=C(C=C1)C(=O)NC(C)(C)C is A vasopressin V2 receptor antagonist that has been shown to improve hyponatremia in patients with cirrhosis, congestive heart failure, and syndrome of inappropriate antidiuresis. It has the role of aquaretic . It has the role of vasopressin receptor antagonist . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as sulfonamide  . It is also related to or classified as benzamides , monomethoxybenzene , oxaspiro compound , morpholines , aromatic ether .
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3 C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3 is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-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(=CCC1=C(C(=CC(=C1)C2=C(C=C(C(=C2O)OC)C3=CC=C(C=C3)O)OC)O)O)C is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 5 and hydroxy groups at positions 2', 3, 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene.
The molecule C1=CC=C2C(=C1)N=CN2C(=O)C3=C(C=C(C=C3)Cl)Cl is a member of the class of benzamides obtained by the formal condensation of 1H-benzimidazole and 2,4-dichlorobenzoic acid. It is a member of benzimidazoles, a member of benzamides and a dichlorobenzene. It derives from a 2,4-dichlorobenzoic acid and a 1H-benzimidazole.
The molecule C[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)[NH+](C1)C is an organic cation obtained by deprotonation of the tertiary amino group of festuclavine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a festuclavine.
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/CC1=C(C(=CC(=C1)C(=O)O)OC)[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl chain contains 10 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-decaprenyl-4-hydroxy-5-methoxybenzoic acid.
The molecule C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino heptasaccharide comprised of a backbone of N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue is also linked (1->2) a beta-D-xylosyl residue, while to the N-acetyl-beta-D-glucosamine residue at the reducing end is also linked (1->6) an alpha-L-fucosyl residue. It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .
The molecule CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC is a 1-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,2,2'-trilinoleoyl-1'-monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a 1,2,2'-trilinoleoyl-,1'-monolysocardiolipin.
The molecule O=C(O)C1OC(OC2C(NC(=O)C)C(O)OC(C)C2NC)C(NC(=O)C)C(NC(=O)C)C1OC3OC(CO)C(O)C(O)C3NC(=O)C O=C(O)C1OC(OC2C(NC(=O)C)C(O)OC(C)C2NC)C(NC(=O)C)C(NC(=O)C)C1OC3OC(CO)C(O)C(O)C3NC(=O)C is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose, 2,3-diacetamido-2,3-dideoxy-beta-D-mannopyranuronic acid, and 2-acetamido-2,4,6-trideoxy-4-(methylamino)-beta-L-galactopyranose joined in sequence by a (1->4) and (1->3) glycosidic bonds. It has the role of epitope . It is also related to or classified as acetamides , monocarboxylic acid , amino trisaccharide .
The molecule C(C[NH+]=C(N)N)C(=O)[O-] is zwitterionic form of 3-guanidinopropanoic acid having an anionic carboxy group and a protonated imine nitrogen. It is a tautomer of a 3-guanidinopropanoic acid.
The molecule CC1CC2=C(C1NC3=NC(=NC(=N3)N)C(C)F)C=C(C=C2)C is a member of the class of indanes that is 2,5-dimethylindane in which the hydrogen at position 3 has been replaced by one of the primary amino groups of 6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine. It is a member of indanes, a diamino-1,3,5-triazine, a secondary amino compound and an organofluorine compound.