anonymous041/ChEBI-Augmented huggingface dataset:
The molecule N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O is A kanamycin that is kanamycin A in which the 6'-amino group is replaced by a hydroxy group. Its functional parent is kanamycin A . It is also related to or classified as kanamycins .
The molecule C(CCCCCCC/C=C\C/C=C\CCCCC)(=O)O[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O C(CCCCCCC/C=C\C/C=C\CCCCC)(=O)O[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O is A triacylglycerol 52:3 in which the acyl groups at positions 1, 2 and 3 are specified as palmitoyl, linoleoyl and oleoyl respectively. It has the role of mouse metabolite . It has the role of Caenorhabditis elegans metabolite . It is also related to or classified as 1,3-diacyl-2-linoleoylglycerol  . It is also related to or classified as triacyl-sn-glycerol  . It is also related to or classified as triacylglycerol 52:3  . It is also related to or classified as linoleoyl containing 1,2,3-triacyl-sn-glycerol  .
The molecule C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C is a 3-oxo Delta(4)-steroid that is 3-oxochol-4-en-24-oic acid carrying an additional 7alpha-hydroxy substituent. It has a role as a human urinary metabolite. It is a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid, a cholenoic acid and a bile acid. It derives from a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. It is a conjugate acid of a 7alpha-hydroxy-3-oxochol-4-en-24-oate.
The molecule C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C is a bile acid anion that is the conjugate base of allodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an allodeoxycholic acid.
The molecule C=1N(C(C(=CC1)NC(=O)OC(C)(C)C)=O)[C@@H](CC2CC2)C(N[C@@H](C[C@H]3C(NCC3)=O)[C@H](C(NCC=4C=CC=CC4)=O)O)=O C=1N(C(C(=CC1)NC(=O)OC(C)(C)C)=O)[C@@H](CC2CC2)C(N[C@@H](C[C@H]3C(NCC3)=O)[C@H](C(NCC=4C=CC=CC4)=O)O)=O is A secondary carboxamide resulting from the formal condensation of the carboxy group of (2S)-2-{3-[(tert-butoxycarbonyl)amino]-2-oxopyridin-1(2H)-yl}-3-cyclopropylpropanoic acid with the primary amino group of (2R,3S)-3-amino-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide. It is an inhibitor of SARS-CoV-2 main protease. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It has the role of antiviral agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tert-butyl ester  .   It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as pyridone , cyclopropanes .
The molecule COc1c(C)c(CCCCCCCCCCSC)oc(=O)c1OC COc1c(C)c(CCCCCCCCCCSC)oc(=O)c1OC is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(methylsulfanyl)decyl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has the role of antineoplastic agent . It has the role of animal metabolite . It is also related to or classified as organic sulfide  . It is also related to or classified as ether  . It is also related to or classified as polyketide  . It is also related to or classified as 2-pyranones .
The molecule Oc1cccc(O)c1O Oc1cccc(O)c1O is A  benzenetriol carrying hydroxy groups at positions 1, 2 and 3. It has the role of plant metabolite . It is also related to or classified as phenolic donor  . It is also related to or classified as benzenetriol .
The molecule CC(C)(C)C(/C(=C\\C1=C(C=C(C=C1)Cl)Cl)/N2C=NC=N2)O is a member of the class of triazoles that is 4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol substituted at position 1 by a 2,4-dichlorophenyl group. It is a dichlorobenzene, an olefinic compound, a secondary alcohol and a member of triazoles.
The molecule [O-]C(=O)c1ccccc1C1=C2C=C(I)C(=O)C(I)=C2OC2C1C=C(I)C([O-])=C2I [O-]C(=O)c1ccccc1C1=C2C=C(I)C(=O)C(I)=C2OC2C1C=C(I)C([O-])=C2I is A benzoate obtained by deprotonation of the carboxy and phenol groups of erythrosin. It is also related to or classified as benzoates , phenolate anion .
The molecule CC(=CCC/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 is trianion of all-trans-octaprenyl diphosphate arising from deprotonation of all three diphosphate OH groups; major species at pH 7.3 It is a conjugate base of an all-trans-octaprenyl diphosphate.
The molecule CCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])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 the pentaanion of 2-carboxytetracosanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 2-carboxytetracosanoyl-CoA.
The molecule NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O is an anionic fluorescent dye derived from 4-amino-1,8-naphthalimide. It has the role of fluorochrome . Its functional parent is 4-amino-1,8-naphthalimide . It is also related to or classified as organosulfonate oxoanion  .
The molecule COc1c(C)c(CCCCCCCCCCSC(C)=O)oc(=O)c1OC COc1c(C)c(CCCCCCCCCCSC(C)=O)oc(=O)c1OC is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(acetylsulfanyl)decyl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has the role of antineoplastic agent . It has the role of animal metabolite . It is also related to or classified as ether  . It is also related to or classified as polyketide  . It is also related to or classified as thioester  . It is also related to or classified as 2-pyranones .
The molecule C1=CSC(=C1)C(=O)OC2=CC=CN=C2 C1=CSC(=C1)C(=O)OC2=CC=CN=C2 is Pyridin-3-yl thiophene-2-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as thiophenecarboxylic acid .
The molecule C1=C(C=C(OC1=O)CCCCCCCCCCCCCCO)O is a 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 14-hydroxytetradecyl group. It is a 6-alkyl-4-hydroxy-2H-pyran-2-one and a primary alcohol.
The molecule OCC(O)CS(O)(=O)=O OCC(O)CS(O)(=O)=O is an alkanesulfonic acid obtained by the formal substitution of one of the methyl hydrogens of propane-1,2-diol by a sulfonic acid group. It has the role of metabolite . It is a conjugate acid of 3-sulfopropanediol(1-) . It is also related to or classified as propane-1,2-diols , alkanesulfonic acid .
The molecule C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O)O)O is a trisaccharide that is beta-D-galactopyranosyl-(1->2)-alpha-D-glucopyranoside in which the anomeric hydroxy group has been converted into the corresponding alpha-D-glucopyranosyl derivative.
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O is a kaempferol O-glucoside that is kaempferol attached to a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue at position 3 via a glycosidic linkage. It has been isolated from the leaves of Solanum campaniforme. It has a role as a metabolite, a radical scavenger and a plant metabolite. It is a rutinoside, a trihydroxyflavone, a disaccharide derivative and a kaempferol O-glucoside.
The molecule O=C1C=CC=CC1=O O=C1C=CC=CC1=O is A benzoquinone resulting from the formal oxidation of catechol. It is also related to or classified as 1,2-benzoquinones  . It is also related to or classified as benzoquinone  .
The molecule [H]C(=C([H])c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1 [H]C(=C([H])c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1 is 3,3'-dimethoxystilbene-4,4'-diol. Its functional parent is stilbene-4,4'-diol . It is also related to or classified as stilbenol  .
The molecule COc1c(O)c(C)c(C\C=C(/C)CCCCCCCCc2ccccc2)oc1=O COc1c(O)c(C)c(C\C=C(/C)CCCCCCCCc2ccccc2)oc1=O is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 3, a hydroxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-11-phenylundec-2-en-1-yl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has the role of antineoplastic agent . It has the role of animal metabolite . It is also related to or classified as ether  . It is also related to or classified as polyketide  . It is also related to or classified as 2-pyranones .
The molecule C[NH+]1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)O)OC is an ammonium ion derivative resulting from the protonation of the amino group of (S)-codamine. The major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-codamine.
The molecule CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO is A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate that has R configuration at the chiral centre. It is also related to or classified as (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate  .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O is a very long-chain fatty acid that is hexacosanoic (cerotic) acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a 2-hydroxyhexacosanoate.
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O is a 17beta-hydroxy steroid, being 17beta-estradiol methoxylated at C-2. It has a role as an antineoplastic agent, an antimitotic, a metabolite, a human metabolite, a mouse metabolite and an angiogenesis modulating agent. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from a 17beta-estradiol.
The molecule O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O is 2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid. Its functional parent is D-glucuronic acid . It is a conjugate acid of 2-(beta-D-glucopyranosyluronate)-D-glucuronate(2-) . It is also related to or classified as glycosylglucose , glucuronic acids .
The molecule COc1c(O)c(C)c(C\C=C(/C)CCCCCCc2ccccc2)oc1=O COc1c(O)c(C)c(C\C=C(/C)CCCCCCc2ccccc2)oc1=O is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 3, a hydroxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as ether  . It is also related to or classified as polyketide  . It is also related to or classified as 2-pyranones .
The molecule CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)OC)OC is a phenyl acetate obtained by the formal condensation of the carboxy group of acetic acid with the hydroxy group of methyl ferulate. It is a cinnamate ester, a monomethoxybenzene and a member of phenyl acetates. It derives from a ferulic acid.
The molecule CC\C=C/C\C=C/C=C/C(CCCCCCCC([O-])=O)OO CC\C=C/C\C=C/C=C/C(CCCCCCCC([O-])=O)OO is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is also related to or classified as hydroperoxyoctadecatrienoate .
The molecule CC(=O)O[C@@H]1C[C@@]2([C@H](C(=O)C[C@](O2)(C)C=C)[C@@]3([C@@H]1C(CC[C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)(C)C)C)C is a diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy group at position 6, an epoxy group between positions 8 and 13 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. It has a role as a metabolite and a muscle relaxant. It is a beta-D-glucoside, an acetate ester, a cyclic ether, a cyclic ketone, a diterpene glycoside and a labdane diterpenoid.
The molecule COc1c(C)c(C\C=C(/C)CCCCCCc2ccccc2)oc(=O)c1OC COc1c(C)c(C\C=C(/C)CCCCCCc2ccccc2)oc(=O)c1OC is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has the role of animal metabolite . It is also related to or classified as ether  . It is also related to or classified as polyketide  . It is also related to or classified as 2-pyranones .
The molecule 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(=O)NC(C)C 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(=O)NC(C)C is 1-[[(3R,9R,10S)-16-[[anilino(oxo)methyl]amino]-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]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C([C@@H](C(=O)[O-])[NH3+])S is a cysteine zwitterion. It is a conjugate base of a L-cysteinium. It is a conjugate acid of a L-cysteinate(1-). It is an enantiomer of a D-cysteine zwitterion. It is a tautomer of a L-cysteine.
The molecule CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC(O)=O)OO CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC(O)=O)OO is A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid which has R-configuration at the chiral centre. It is a conjugate acid of (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate . It is also related to or classified as (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid  .
The molecule [B-](F)(F)(F)F is a boron fluoride. It is a conjugate base of a tetrafluoroboric acid. It derives from a hydride of a borohydride.
The molecule [H]C(C=C)=C(O)C(O)=O [H]C(C=C)=C(O)C(O)=O is A 5-carbon, bis-unsaturated, alpha-hydroxy fatty acid metabolite of the proteobacterium substrate 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (HOPDA). Its functional parent is penta-2,4-dienoic acid . It is a conjugate acid of 2-hydroxypenta-2,4-dienoate . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , alpha,beta-unsaturated monocarboxylic acid .
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](C2=O)O)C)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O is a flavone C-glycoside that is luteolin substituted by a 6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-L-ribo-hexopyranos-3-ulosyll residue at position 6. It has been found in Petrorhagia velutina and Cassia occidentalis. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone, a disaccharide derivative and a secondary alpha-hydroxy ketone. It derives from a luteolin.
The molecule C[C@@H]1CCC[C@H](CC(C)=O)N1 C[C@@H]1CCC[C@H](CC(C)=O)N1 is (-)-pinidinone. It has the role of metabolite . It is also related to or classified as citraconoyl group  .
The molecule C[C@H](CCCCCCCCCCCCCCCC(=O)O)O is an (omega-1)-hydroxy fatty acid that is octadecanoic acid (stearic acid) in which the 17-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a hydroxyoctadecanoic acid.
The molecule CC\C=C/C\C=C/C=C/C(CCCCCCCC(O)=O)OO CC\C=C/C\C=C/C=C/C(CCCCCCCC(O)=O)OO is A lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 9 of (10E,12Z,15Z)-octadeca-10,12,15-trienoic acid by a hydroperoxy group. It is a conjugate acid of (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate . It is also related to or classified as hydroperoxyoctadecatrienoic acid .
The molecule C1=CC2=C(C(=O)C=CC2=O)C(=C1)O is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogen at position 5 has been replaced by a hydroxy group. A plant-derived 1,4-naphthoquinone with confirmed antibacterial and antitumor activities. It has a role as a herbicide.
The molecule C=1C(OC2=C(C1)C=C([C@@H](OCC)[C@@H](O)C(O)(C)C)C(=C2)OC)=O C=1C(OC2=C(C1)C=C([C@@H](OCC)[C@@H](O)C(O)(C)C)C(=C2)OC)=O is A member of the class of coumarins that is 7-methoxycoumarin in which the hydrogen at position 6 has been replaced by a 1-ethoxy-2,3-dihydroxy-3-methylbutyl group (the R,R stereoisomer). Originally isolated from the roots of Angelica pubescens, angelol J shows strong inhibitory effects on human platelet aggregation. It has the role of platelet aggregation inhibitor . It has the role of plant metabolite .  It is also related to or classified as diol  . It is also related to or classified as coumarins , aromatic ether .
The molecule [H][C@@]12Cc3ccc(OC)c(O)c3CN1CCc1cc(OC)c(O)cc21 [H][C@@]12Cc3ccc(OC)c(O)c3CN1CCc1cc(OC)c(O)cc21 is A berberine alkaloid isolated from  Corydalis saxicola. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of plant metabolite . It is also related to or classified as berberine alkaloid , organic heterotetracyclic compound .
The molecule CCC[C@H]1CCC[C@H](C)N1 CCC[C@H]1CCC[C@H](C)N1 is (-)-epidihydropinidine. It has the role of metabolite . It is also related to or classified as citraconoyl group  .
The molecule C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O is a D-mannopyranose in which the anomeric centre has beta-configuration. It has a role as an epitope. It is an enantiomer of a beta-L-mannose.
The molecule CCCCC\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO CCCCC\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO is A monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 9(R)-HPODE. It is also related to or classified as 9-HPODE(1-)  .  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as HPODE(1-) .
The molecule C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O is a pentacyclic triterpenoid that is beta-amyrin in which one of the hydrogens of the methyl group at position 28 has been replaced by a hydroxy group. It is a plant metabolite found in olive oil as well as in Rhododendron ferrugineum and other Rhododendron species. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a primary alcohol, a secondary alcohol and a diol. It derives from a beta-amyrin.
The molecule C(CC[NH2+]CC(=O)[C@@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)[O-])[NH3+] is an amino-acid cation comprising psicosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3. It is a conjugate acid of a psicosyllysine.
The molecule C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H] C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H] is (Z)-24-ethylidenelophenol. It is also related to or classified as Delta(7)-sterol  . It is also related to or classified as 3beta-hydroxy steroid  .
The molecule CCC[C@H]1CCC[C@@H](C)N1 CCC[C@H]1CCC[C@@H](C)N1 is (+)-dihydropinidine. It has the role of metabolite . It is also related to or classified as citraconoyl group  .
The molecule OC(=O)c1cc(C(O)=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C(O)=O OC(=O)c1cc(C(O)=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C(O)=O is A pyrroloquinoline having oxo groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions. It has the role of antioxidant . It has the role of cofactor . It has the role of water-soluble vitamin (role) . It has the role of anti-inflammatory agent . It is a conjugate acid of pyrroloquinoline quinone(3-) . It is also related to or classified as orthoquinones , pyrroloquinoline cofactor , tricarboxylic acid .
The molecule CC1=CC(=C(C=C1)C(C)C)OS(=O)(=O)O is an organic sulfate of thymol. It has a role as a human xenobiotic metabolite. It is a monoterpenoid and an aryl sulfate. It derives from a thymol. It is a conjugate acid of a thymol sulfate(1-).
The molecule CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O is an unsaturated fatty acid anion that is the conjugate base of 5-hydroxy-6E,8Z,11Z,14Z-icosatetraenoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as HETE anion .
The molecule CCCCC[C@@H](/C=C/C1=C(C(N(C1=O)CCCC[C@@H](C(=O)O)N)C)C/C=C\\CCCC(=O)O)O is an L-lysine derivative that is a gamma-lactam adduct formed between L-lysine and levuloglandin E2 (LGE2). It contains a gamma-lactam ring. It derives from a levuglandin E2.
The molecule [H][C@@]12[C@@H](O)[C@@H](CC[C@@]1(C)[C@H](O)CCC2=C)C(C)C [H][C@@]12[C@@H](O)[C@@H](CC[C@@]1(C)[C@H](O)CCC2=C)C(C)C is 1beta,6alpha-dihydroxy-4(14)-eudesmene. It has the role of metabolite . It is also related to or classified as eudesmane sesquiterpenoid .
The molecule C1=CC(=O)OC1CC(=O)O is a 5-oxo-2-furylacetic acid having the C=C double bond at the 3,4-position. It is a conjugate acid of a 5-oxo-2,5-dihydro-2-furylacetate.
The molecule O(C[C@@H]([C@H](O)/C=C/CCCCCCCCCCCCC)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]1O[C@@H]([C@@H](O[C@H]2[C@@H]([C@@H](O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(=O)C)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)CO)O)[H])C([O-])=O)[C@H]([C@H](O2)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@H]6O[C@@H]([C@@H]([C@@H]([C@H]6O)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)NC(C)=O)O)[C@@H]([C@H]1O)O)CO O(C[C@@H]([C@H](O)/C=C/CCCCCCCCCCCCC)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]1O[C@@H]([C@@H](O[C@H]2[C@@H]([C@@H](O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(=O)C)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)CO)O)[H])C([O-])=O)[C@H]([C@H](O2)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@H]6O[C@@H]([C@@H]([C@@H]([C@H]6O)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)NC(C)=O)O)[C@@H]([C@H]1O)O)CO is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GT1b (d18:1/C18:0); major species at pH 7.3. It is also related to or classified as alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(3-)  . It is also related to or classified as anionic ganglioside .
The molecule C[C@@H](CC1=CC=CC=C1)[NH+](C)CC2=CC=CC=C2.[Cl-] is the hydrochloride salt of benzphetamine. A sympathomimetic agent with properties similar to dextroamphetamine, it is used in the treatment of obesity. It has a role as an adrenergic uptake inhibitor, an appetite depressant, a dopamine uptake inhibitor and a sympathomimetic agent. It contains a benzphetamine.
The molecule COc1cc(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O COc1cc(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O is an O-acyl carbohydrate that is beta-D-glucose carrying sinapoyl groups at the 1- and 2-positions. Its functional parent is trans-sinapic acid . Its functional parent is beta-D-glucose . It is also related to or classified as O-acyl carbohydrate .
The molecule C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)N is a tetrapeptide composed of L-alanine, L-leucine, L-alanine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-proline.