anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O is a methyl-branched fatty acid that is nonacosanoic acid substituted by a methyl group at position 28. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It derives from a nonacosanoic acid.
The molecule CC1=C(C[C@H](C1(C)C)CC(=O)O)O is a 5-hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxy-2,2,3-trimethylcyclopent-3-enyl group (the S-enantiomer). It is a 5-hydroxy monocarboxylic acid and an enol. It derives from an acetic acid. It is a conjugate acid of a [(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetate.
The molecule CCCCC/C=C\\C=C\\[C@H](CCCCCCCC(=O)O)OO is an HPODE (hydroperoxy-octadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (S configuration). It is an intermediate in the metabolic pathway for linoleic acid. It has a role as a plant metabolite, a human metabolite and a mouse metabolite. It derives from a (10E,12Z)-octadecadienoic acid. It is a conjugate acid of a 9(S)-HPODE(1-). It is an enantiomer of a 9(R)-HPODE.
The molecule CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCNC(=O)OCC#CI is a carbamate ester that is carbamic acid in which the nitrogen has been substituted by a butyl group and in which the hydrogen of the carboxy group is replaced by a 1-iodoprop-2-yn-3-yl group. A fungicide, it is used as a preservative and sapstain control chemical in wood products and as a preservative in adhesives, paints, latex paper coating, plastic, water-based inks, metal working fluids, textiles, and numerous consumer products. It has a role as a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a carbamate ester, an organoiodine compound, an acetylenic compound and a carbamate fungicide.
The molecule C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C is a steroid sulfate oxoanion that is the conjugate base of halistanol sulfonic acid G. It is a conjugate base of a halistanol sulfonic acid G.
The molecule CC(=O)N1C2=C(CN(C1=O)NCC3=CN=CC=C3)C=C(C=C2)C(C(F)(F)F)(C(F)(F)F)F is a member of the class of quinazolines that is 3,4-dihydroquinazolin-2-one which is substituted at positions 1, 4, and 6 by acetyl, pyridin-3-ylmethyl, and perfluoroisopropyl groups, respectively. An insecticide used to control sucking and chewing pests by disturbing their coordination and ability to feed. It has a role as an insecticide, a TRPV channel modulator and an agrochemical. It is a member of quinazolines, a member of pyridines, a member of acetamides and an organofluorine compound.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=NC=C3 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=NC=C3 is 2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N5CCOCC5 CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N5CCOCC5 is N-[(2R,4aS,12aR)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)/C(=N\\O)/C3=CC=C(C=C3)OCC[C@H](C(=O)O)N is a dicarboxylic acid, a D-serine derivative, a D-alpha-amino acid and a nocardicin. It is a conjugate acid of a nocardicin A(1-) and a nocardicin A(2-).
The molecule CC(C)/C=C/O is an enol that is 3-methylbut-1-ene in which one of the terminal hydrogens is replaced by a hydroxy group. It derives from a hydride of an isopentane.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O is an amino trisaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-2-O-sulfo-beta-D-glucopyranosyl and 2-acetamido-2-deoxygalactitol residues linked together in sequence by (1->3) glycosidic bonds. It is a N-acyl-hexosamine, an amino trisaccharide, a member of acetamides and an oligosaccharide sulfate.
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)C 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)C is 1-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-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 CCCCCCCCCCCC[C@H](C(=O)[O-])O is a (2R)-2-hydroxy fatty acid anion that is the conjugate base of (2R)-2-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a (2R)-2-hydroxy fatty acid anion and a 2-hydroxymyristate. It is a conjugate base of a (2R)-2-hydroxytetradecanoic acid. It is an enantiomer of a (2S)-2-hydroxytetradecanoate.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4 is 1-cyclohexyl-3-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-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 C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCCCC4 C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCCCC4 is N-[(5R,6S,9R)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2 is an ortho- and peri-fused polycyclic arene comprising of five benzene rings that is anthracene in which the d,e and k,l sides are fused to benzene rings. It is an ortho- and peri-fused polycyclic arene and a member of perylenes.
The molecule C1=CC(=NC2=C1C(=O)C3=C(C2=O)S(=O)(=O)C=CN3)C(=O)O is an organic heterotricyclic compound, that is 5,10-dioxo-5,10-dihydro-1H-[1,4]thiazino[3,2-g]quinoline 4,4-dioxide substituted at position 7 by a carboxy group. It is an anti-inflmmatory alkaloid obtained from Aplidium. It has a role as a metabolite and an anti-inflammatory agent. It is a sulfone, an organic heterotricyclic compound, a monocarboxylic acid, an alkaloid and a member of p-quinones.
The molecule CCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O)O is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(t20:0/2,3-OH-24:0).
The molecule CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@@H](CN(C2=O)C)OC)C)C CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@@H](CN(C2=O)C)OC)C)C is 1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O is a trihydroxyflavone that is isoscoparin glycosylated at position 2'' on the glucosyl ring by a beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a disaccharide derivative, a trihydroxyflavone and a monomethoxyflavone. It derives from an isoscoparin.
The molecule CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O is a twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It is a conjugate base of a methymycin(1+).
The molecule CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC is a harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7. It has a role as a metabolite, an anti-HIV agent and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It derives from a hydride of a harman.
The molecule CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)[O-] is the leukotriene anion that is the conjugate base of leukotriene A4 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a monocarboxylic acid anion and a leukotriene anion. It is a conjugate base of a leukotriene A4.
The molecule C([C@@H](C(=O)O)N)S/C(=C/Cl)/Cl is an L-alpha-amino acid that is L-cysteine in which the hydrogen attached to the sulfur is replaced by a 1,2-dichlorovinyl group. It is an organochlorine compound, a monocarboxylic acid, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid.
The molecule COC1=CC(=CC(=C1[O-])O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O is the conjugate base of 3'-O-methyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is a conjugate base of a 3'-O-methyltricetin.
The molecule CC(C(=O)C1=CC=CC=C1)N is propiophenone substituted at the beta-carbon by an amino group. It is a primary amino compound and an aromatic ketone. It derives from a propiophenone.
The molecule CC(CO)(C(=O)[O-])O is a hydroxy monocarboxylic acid anion. It derives from a propionate. It is a conjugate base of a 2,3-dihydroxy-2-methylpropanoic acid.
The molecule CC1=CSC(=N1)NC(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-] CC1=CSC(=N1)NC(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-] is 4-chloro-N-(4-methyl-2-thiazolyl)-2-nitrobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule C=C[C@@H](/C=C/C1=CC=C(C=C1)O)C2=CC=C(C=C2)O is a 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene that has 1E,3S configuration. A natural product found in Chamaecyparis obtusa. It has a role as a metabolite. It is a norlignan and a 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene.
The molecule CC/C=C\\CC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)[O-] is a docosanoid anion that is the conjugate base of (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoic acid.
The molecule C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCOC4=CC=C(C=C4)F is an azaspiro compound that consists of 1,3,8-triazaspiro[4.5]decan-4-one having a phenyl group attached to N-1 and a 3-(4-fluorophenoxy)propyl attached to N-8. Selective 5-HT antagonist, which binds to 5-HT2 sites as potently as spiperone but has lower affinity for 5-HT2C receptors. Also a high affinity D2 receptor antagonist (Ki = 3 nM). Lacks the disruptive effect of spiperone on animal behaviour. It has a role as a dopaminergic antagonist and a serotonergic antagonist. It is an azaspiro compound, an organofluorine compound, an aromatic ether, a tertiary amino compound and a member of piperidines.
The molecule C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C is 1-(4-chlorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-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 COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CN=CC=C4)[C@H]2N1CC5=CC(=CC=C5)F)CO COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CN=CC=C4)[C@H]2N1CC5=CC(=CC=C5)F)CO is (2R,3R,3aS,9bS)-1-[(3-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-(3-pyridinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .
The molecule CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)C[C@@H](C(=C)C)O)O)O)CC=C(C)C)O)C is a 7-hydroxyflavonol substituted by additional hydroxy groups at positions 5 and 3', prenyl groups at positions 6 and 8 and a (2S)-2-hydroxy-3-methylbut-3-en-1-yl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 7-hydroxyflavonol and a tetrahydroxyflavone.
The molecule [Li+].[Li+].C1=C(C=C2C3=C1C(=C(C=C3C(=O)N(C2=O)C(=O)NN)S(=O)(=O)[O-])N)S(=O)(=O)[O-] is an organic lithium salt. It has a role as a fluorochrome. It contains a lucifer yellow anion. It derives from a 4-amino-1,8-naphthalimide.
The molecule CCCCCCCCCCCCCCCCCCC/C=C/C(=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 the phosphate and diphosphate functions of trans-2-docosenoyl-CoA. It is a conjugate base of a trans-2-docosenoyl-CoA.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C is N-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. 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/CC1=CC(=O)C=C(C1=O)OC)/C)/C)/C)/C)/C)/C)/C)C is a polyprenylbenzoquinone that is 1,4-benzoquinone carrying 2-octaprenyl and 6-methoxy substituents; a precursor of E. coli K12 ubiquinones. It is a polyprenylbenzoquinone and a member of 1,4-benzoquinones.
The molecule CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CN=CC=C3)C)OC)C CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CN=CC=C3)C)OC)C is 1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=CCC1=C2C3=C([C@]4([C@H](C3)CC[C@@]5([C@@]4(CC[C@H]6[C@]57[C@H](O7)[C@H]8[C@H](O6)C(O[C@H](O8)C=C(C)C)(C)C)C)O)C)NC2=CC=C1)C is a natural product found in Albophoma yamanashiensis. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an organic heterooctacyclic compound, an epoxide, a tertiary alcohol and a cyclic acetal.
The molecule C/C=C/C=C/C(=C/1\\C(=O)[C@@]2([C@]3(O[C@]4([C@@H]2/C(=C(\\O)/C=C/C=C/C)/C(=O)[C@@]5([C@]4(O[C@]3([C@H]15)C)O)C)C)O)C)/O is an organic heterotetracyclic compound found in Trichoderma longibrachiatum and Penicillium chrysogenum. It has a role as an antineoplastic agent and a Penicillium metabolite. It is an organic heterotetracyclic compound, a cyclic ether and an enone.
The molecule CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C is N-[(4S,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)O)N is a dioxo monocarboxylic acid, a beta-diketone, a substituted aniline, a 2-oxo monocarboxylic acid, a 4-oxo monocarboxylic acid and an aromatic ketone. It has a role as a mouse metabolite. It derives from a butyric acid. It is a conjugate acid of a 4-(2-aminophenyl)-2,4-dioxobutanoate.
The molecule CC[NH+](CC)CC.CC1(C=C(C2=C(N1CCCCCC(=O)ON3C(=O)CCC3=O)C=C4C(=C2)C(=CC(=O)O4)C(F)(F)F)CS(=O)(=O)[O-])C is a methanesulfonate salt, a pyrrolidinone and an organic heterotricyclic compound. It has a role as a fluorochrome. It contains a triethylammonium ion and an Alexa Fluor 430(1-).
The molecule C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O is an indolizidine alkaloid isolated from the plant Swainsona canescens with three hydroxy substituents at positions 1, 2 and 8. It has a role as an antineoplastic agent, an immunological adjuvant, an EC 3.2.1.114 (mannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase) inhibitor and a plant metabolite.
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/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)/C)/C)/C)/C)/C)/C)C is a polyprenol diphosphate compound having seventeen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)(O)O is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as gamma-linolenoyl and oleoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and an oleic acid. It derives from a gamma-linolenic acid. It is a conjugate acid of a 1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate(2-).
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3 C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3 is N-[(4R,7S,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CN=CN=C3)C)OC)C CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CN=CN=C3)C)OC)C is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1OC2=C(O1)C=C3C(=C2)C4=C5C(=CC6=C4OCO6)C=CN=C5C3=O is an oxoaporphine alkaloid that is 7H-dibenzo[de,g]quinolin-7-one which is substituted by methylenedioxy grups at the 1,2 and 9,10 positions. Compared with liriodenine, which lacks the 9,10-methylenedioxy group, cassameridine displays only moderate antifungal activity. It has a role as a plant metabolite. It is an organic heterohexacyclic compound, a cyclic acetal, a cyclic ketone, an organonitrogen heterocyclic compound and an oxoaporphine alkaloid.
The molecule CO[C@@H]1C[C@@H](N(C1)C(=O)NC2=CC=C(C=C2)Cl)C(=O)NC3=C(C=C(C=C3)N4C=CC=CC4=O)F is a member of the class of pyrrolidines that is (2R,4R)-N(1)-(p-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide in which the nitrogen of the 2-carbamoyl group has been substituted by a 2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl group. It is a synthetic organic anticoagulant compound that targets activated factor Xa in the coagulation cascade. It has a role as an anticoagulant, an EC 3.4.21.6 (coagulation factor Xa) inhibitor and a serine protease inhibitor. It is a pyridone, a secondary carboxamide, a member of ureas, a member of monochlorobenzenes, a member of pyrrolidines and a member of monofluorobenzenes.
The molecule CC1=C(NC(=C1C(=O)OC)C)C(=O)C=CC2=CC=CC=C2F CC1=C(NC(=C1C(=O)OC)C)C(=O)C=CC2=CC=CC=C2F is 5-[3-(2-fluorophenyl)-1-oxoprop-2-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .
The molecule C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)N=C2Br)CO)O is an organobromine compound comprising 2'-deoxyguanosine having a bromo substituent at position 8 of the guanine ring system. It is an organobromine compound and a member of guanosines.
The molecule CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C 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-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as hexadecanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 36:0(1-).
The molecule CC1[C@@H]2CCC3=C([C@]2(CCC1=O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC=C(C)C)C is a 3-oxo-5alpha- steroid that is zymosterol which has been substituted by a methyl group at C-4, and in which the 3-hydroxy function has been oxidised to an oxo group. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a cholestanoid and a 3-oxo-5alpha-steroid. It derives from a zymosterol.
The molecule C(CC(C(F)F)(C(=O)O)N)CN.O.Cl is the hydrochloride and hydrate of the trypanocidal drug eflornithine. It is a hydrochloride and a hydrate. It contains an eflornithine.
The molecule COC1=CC(=CC(=C1O)[N+](=O)[O-])C=O is a member of the class of benzaldehydes that is vanillin in which the hydrogen ortho- to the hydroxy group is substituted by a nitro group. It is a member of benzaldehydes and a member of 2-nitrophenols. It derives from a vanillin.
The molecule CC1CC=C(C)C(\C=C\C(C)=O)C1(C)C CC1CC=C(C)C(\C=C\C(C)=O)C1(C)C is A methyl ketone that is alpha-ionone in which a hydrogen at position 5 of the cyclohex-2-en-1-yl ring is substituted by a methyl group. Its functional parent is alpha-ionone . It is also related to or classified as enone  . It is also related to or classified as methyl ketone .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O is a steroid glucuronide anion that is the conjugate base of 17-epiestriol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 17-epiestriol 3-O-(beta-D-glucuronide).
The molecule CC1=C(/C(=C/C2=C(C(=C(N2)/C=C\\3/C(=C(/C(=C/C4=NC(=O)C(=C4C)C=C)/N3)C=C)C)C)CCC(=O)[O-])/NC1=O)CCC(=O)[O-] is a linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of biliverdin beta; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a biliverdin beta.