mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+]</smiles> is an ammonium ion resulting from the protonation of the amino group of (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. Major species at pH 7.3. It is a conjugate acid of (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 34:3 in which the acyl groups specified at positions 1 and 2 are palmitoleoyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a palmitoleic acid and a linoleic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]([C@@H](O)CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an alpha-L-fucoside comprising D-glucitol having an alpha-L-fucosyl group attached at the 3-position as well as a beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. Its functional parent is D-glucitol. It is also related to or classified as alpha-L-fucoside .
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])[NH3+])O</smiles> is conjugate acid of L-tyrosyl-L-arginine arising from deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus; major species at pH 7.3. It is a conjugate acid of a Tyr-Arg.
The molecule <smiles>CCCCCC/C=C\\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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z)-icosenoic acid. It is a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (13Z)-icosenoyl-CoA(4-).
The molecule <smiles>CCCCCC/C=C/C=C\\C/C=C\\CCCCC(=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</smiles> is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,11E)-octadecatrienoic acid. It is a conjugate acid of a (6Z,9Z,11E)-octadecatrienoyl-CoA(4-).
The molecule <smiles>CCCCCCCC(CC(=O)OC(CCCCCCC)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid; principal microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which both the acyl groups are specified as arachidonoyl. It is a 1,2-diacyl-sn-glycerol and a diarachidonoylglycerol. It derives from an arachidonic acid.
The molecule <smiles>[H+].COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC.[Cl-]</smiles> is the hydrochloride salt of erlotinib. It has a role as a protein kinase inhibitor and an antineoplastic agent. It is a hydrochloride and a terminal acetylenic compound. It contains an erlotinib.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear amino hexasaccharide consisting of two galactosyl, one glucosamine, two fucose and one glucose residue (at the reducing end) linked as shown. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@@]6([C@@H](C(=CC=C6C(=N5)C=C1N2)C(=O)O)C(=O)O)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C</smiles> is 2,2(1)-Dihydrobenzo[b]porphyrin-13,17-dipropanoic acid substituted by carboxy groups at positions 2(1) and 2(2), an ethenyl group at position 8, and methyl groups at positions 2, 7, 12 and 18 (the 2R,2(1)S-enantiomer). It is a tetracarboxylic acid and a beta-substituted porphyrin. It is an enantiomer of a (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid.
The molecule <smiles>CC(=O)N[C@@H](CO)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O)[C@@H](O)[C@H](O)CO</smiles> is A glycoside consisting of N-acetyl-D-galactosaminitol having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position. Its functional parent is N-acetyl-D-galactosaminitol. It is also related to or classified as glycoside . It is also related to or classified as glycosyl alditol derivative.
The molecule <smiles>[O-]P(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]</smiles> is a phosphorus oxoanion and a triphosphate ion. It has a role as a human metabolite. It is a conjugate base of a triphosphate(4-).
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[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](CO)OC(O)[C@@H]2NC(C)=O)[C@@H]1O</smiles> is A amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C1=CC=C2C(=C1)C=CC(=O)O2</smiles> is a chromenone having the keto group located at the 2-position. It has a role as a fluorescent dye, a plant metabolite and a human metabolite.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10R)-9-[(dimethylamino)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-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CCCC/C=C\\CCCCCCCCCCCC=C</smiles> is an unbranched nineteen-carbon alkadiene with a double bond between C-1 and C-2 and a cis-double bond between C-14 and C-15.
The molecule <smiles>CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C</smiles> is a monocarboxylic acid anion derived from 3,4-desaturation of beta-ionone ring of all-trans-retinoate; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It derives from an all-trans-retinoate.
The molecule <smiles>CC1=C2C[C@@H](CC[C@]2(C)CCC1)C(C)(C)O</smiles> is A eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11, has a double bond between C-4 and C-5 and has inversion of configuration at C-10. It has the role of volatile oil component. It is also related to or classified as eudesmane sesquiterpenoid.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylglucose consisting of beta-D-galactopyranose and D-glucopyranose residues joined in sequence by a (1->2) glycosidic bond. Its functional parent is beta-D-galactose. Its functional parent is D-glucopyranose. It is also related to or classified as glycosylglucose.
The molecule <smiles>C(/C(=C/C=C(/C(=O)O)\\[O-])/C(=O)[O-])C(=O)[O-]</smiles> is a tricarboxylic acid trianion that is the conjugate base of 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid. It is a conjugate base of a 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid.
The molecule <smiles>CCCCP(=O)(OCC)OCCC1=CC=CC=C1</smiles> is a phosphonic ester obtained by the esterification of both the hydroxy groups of butylphosphonic acid with ethanol and 2-phenylethanol respectively. It has a role as a metabolite. It derives from a butylphosphonic acid.
The molecule <smiles>CC1=C2C[C@@H](CC[C@@]2(C)CCC1)C(C)(C)O</smiles> is A eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-4 and C-5. It has the role of volatile oil component. It is also related to or classified as eudesmane sesquiterpenoid.
The molecule <smiles>C1COCCN1[C@@H]2[C@H]([C@H](CC2=O)OCC3=CC=C(C=C3)C4=CC=CC=C4)CC/C=C\\CCC(=O)[O-]</smiles> is an oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of (1R,2R,5S)-AH23848. It is a conjugate base of a (1R,2R,5S)-AH23848. It is an enantiomer of a (1S,2S,5R)-AH23848(1-).
The molecule <smiles>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)OC)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9R,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]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino pentasaccharide consisting of the tetrasaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine having an alpha-N-acetylneuraminyl residue attached at the 3-position of the galactosyl residue at the non-reducing end. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>C[C@@H]1[C@H](C2=C([C@H](O1)C)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5[C@@H]([C@H](O[C@@H](C5=C(C6=C4C=C(C=C6O)O)[O-])C)C)O)O)O)O</smiles> is a phenolate anion that is the conjugate base of protoaphin aglucone, obtained by deprotonation of the phenolic hydroxy group at position 7'; major species at pH 7.3. It is a conjugate base of a protoaphin aglucone.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino disaccharide consisting of D-galactose having an alpha-N-acetylneuraminyl residue attached at the 6-position. It is also related to or classified as amino disaccharide.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is (3R,9S,10R)-16-(dimethylamino)-12-[(2S)-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 <smiles>CC1=C(NC2=CC=CC=C12)C(=O)[O-]</smiles> is an indolecarboxylate obtained by deprotonation of the carboxy group of 3-methyl-2-indolic acid; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-methyl-2-indolic acid.
The molecule <smiles>CCCCCCCCC(C)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</smiles> is a 3-methyl fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-methylundecanoyl-CoA; major species at pH 7.3 It is a 3-methyl fatty acyl-CoA(4-), a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-methylundecanoyl-CoA.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H](CO)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxyl group of 2-O-(alpha-D-glucopyranosyl)-D-glyceric acid. It is also related to or classified as alpha-D-glucoside . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=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</smiles> is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as icosanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 38:0(1-). It derives from a N-eicosanoylsphinganine.
The molecule <smiles>[O-]S(=O)(=O)[O-]</smiles> is a sulfur oxoanion obtained by deprotonation of both OH groups of sulfuric acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a sulfur oxoanion, a sulfur oxide, an inorganic anion and a divalent inorganic anion. It is a conjugate base of a hydrogensulfate.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10S)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H](CO)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an alpha-D-glucoside that is the alpha-D-glucoside of the secondary hydroxy group of D-glyceric acid. Its functional parent is D-glyceric acid. It is a conjugate acid of 2-O-(alpha-D-glucopyranosyl)-D-glycerate. It is also related to or classified as alpha-D-glucoside . It is also related to or classified as 3-hydroxy carboxylic acid.
The molecule <smiles>CC1=C2C[C@@H](CCC(=C2CC1=O)CO)C(=C)C</smiles> is a guaiane sesquiterpenoid that is 4,5,6,7-tetrahydroazulen-2(1H)-one substituted by a hydroxymethyl group at position 8, a methyl group at position 3 and an isopropenyl group at position 5. Isolated from the roots of Wikstroemia indica, it exhibits antiinflammatory activity. It has a role as a metabolite, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an anti-inflammatory agent. It is a guaiane sesquiterpenoid and a primary alcohol.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A linear amino hexasaccharide made up from alternating galactose and glucosamine units linked by alternating beta-(1->4)- an d beta-(1->3)-linkages. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>CC(=O)NCCC1=C(NC2=CC=CC=C21)CC3=CC=CC=C3</smiles> is a member of the class of indoles that is tryptamine in which one of the amino hydrogens is replaced by an acetyl group while the hydrogen at position 2 is replaced by a benzyl group. It has a role as a melatonin receptor antagonist. It is a member of acetamides and a member of indoles. It derives from a tryptamine.
The molecule <smiles>C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)NC(=O)CCCC(=O)O</smiles> is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxyl groups of glutaric acid with the amino group of 4-aminostilbene. It has a role as an epitope. It is a monocarboxylic acid and a dicarboxylic acid monoamide. It derives from a glutaric acid. It derives from a hydride of a stilbene.
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](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O</smiles> is A linear amino hexasaccharide made up from two glucosamine, one glucose and three galactose residues, linked as shown. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>CCCCCCCCCNS(=O)(=O)[O-]</smiles> is an organic sulfamate oxoanion that is the conjugate base of nonylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a nonylsulfamic acid.
The molecule <smiles>[H][C@]12C=C(C)CCC1=C(C)CC[C@@H]2C(C)C</smiles> is A member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (the 1R,8aS-enantiomer). It is also related to or classified as delta-cadinene . It is also related to or classified as cadinene.
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]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O[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]2NC(C)=O)[C@H]1O</smiles> is A seven-membered branched glucosamine oligosaccharide consisting of beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp having a beta-D-Galp-(1->4)-beta-D-GlcpNAc attached at the 6-position of the central galactosyl residue. It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> is 3-(1,3-benzodioxol-5-yl)-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-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H](C(=O)O)[NH3+])S</smiles> is the L-enantiomer of cysteinium. It has a role as a fundamental metabolite. It is a conjugate acid of a L-cysteine and a L-cysteine zwitterion. It is an enantiomer of a D-cysteinium.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O</smiles> is an amino monosaccharide that consists of N-acetyl-beta-D-glucosamine substituted at position 6 by a sulfo group. It is an amino monosaccharide and a glucosamine sulfate. It derives from a N-acetyl-D-glucosamine.
The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@H](NC(=O)C)[C@H](O[C@H]3[C@@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO)[C@H](O[C@@H]3O[C@@H]6[C@H](O)[C@@H](O[C@@H]([C@H]6O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]9O)CO)[C@H](O)[C@H]8NC(=O)C)CO)CO)O[C@H]%10[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]%10CO)O[C@H]%11[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]%11CO[C@@H]%12O[C@H]([C@@H](O)[C@@H](O)[C@@H]%12O)C)O)CO)O[C@@H]2CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)N</smiles> is a beta-D-glucoside that is the 2-aminoethyl glycoside of a tetrasaccharide consisting of alpha-D-glucosyl, alpha-D-galactosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->4). It is a beta-D-glucoside and a tetrasaccharide derivative.
The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@H](NC(=O)C)[C@H](O[C@H]3[C@@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO)[C@H](O[C@@H]3O[C@@H]6[C@H](O)[C@@H](O[C@@H]([C@H]6O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@H](O)[C@H](O)[C@H]9O)CO)[C@H](O)[C@H]8NC(=O)C)CO)CO)O[C@H]%10[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]%10CO)O[C@H]%11[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]%11CO[C@@H]%12O[C@H]([C@@H](O)[C@@H](O)[C@@H]%12O)C)O)CO)O[C@@H]2CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CNC</smiles> is (3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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 <smiles>CCCCCC(/C=C/C(=O)[O-])O</smiles> is a hydroxy monounsaturated fatty acid anion arising from the deprotonation of the carboxy group of (2E)-4-hydroxynon-2-enoic acid. It is a conjugate base of a (2E)-4-hydroxynon-2-enoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-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-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.