anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C=1([C@@](O)(C)C#N)C=CC=CC1 C=1([C@@](O)(C)C#N)C=CC=CC1 is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .
The molecule C[C@@H]1C(=O)[C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O is a GDP-sugar having 4-dehydro-6-deoxy-alpha-D-mannose as the sugar portion. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a GDP-alpha-D-mannose. It is a conjugate acid of a GDP-4-dehydro-6-deoxy-alpha-D-mannose(2-).
The molecule [H][C@@]12C=C(CO)C(=O)C[C@]1([H])[C@@](C)(O)CC[C@H]2C(C)C [H][C@@]12C=C(CO)C(=O)C[C@]1([H])[C@@](C)(O)CC[C@H]2C(C)C is 3-oxo-15-hydroxy-T-muurolol. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO is an amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage. It is also related to or classified as amino disaccharide , glucosamine oligosaccharide .
The molecule CCN(CCCCCC(O)=O)c1ccc2cc(-c3cc[n+](CCCS([O-])(=O)=O)cc3)c(=O)oc2c1 CCN(CCCCCC(O)=O)c1ccc2cc(-c3cc[n+](CCCS([O-])(=O)=O)cc3)c(=O)oc2c1 is DY-485XL. It has the role of fluorochrome . It is also related to or classified as iminium betaine .
The molecule C1[C@@H](N=C(N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\\NC(=O)N)/C(=O)N2)CO)COP(=O)(O)O)NC(=O)C[C@H](CCCN)N is a derivative of viomycin having a phospho group attached to the side-chain OH group of one of the serine residues. It derives from a viomycin. It is a conjugate base of an O-phosphoviomycin(1+).
The molecule C([C@@](O)(C)C#N)(C)(C)C C([C@@](O)(C)C#N)(C)(C)C is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .
The molecule CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O is a trihydroxyanthraquinone that is that is 3,6,8-trihydroxy-9,10-anthraquinone substituted by methyl and carboxy groups at positions 1 and 2 respectively. A minor component of LAC dye together with laccaic acids A, B and C. It has a role as a dye and an animal metabolite. It is a monocarboxylic acid, a polyphenol and a trihydroxyanthraquinone. It is a conjugate acid of a laccaic acid D(1-).
The molecule [H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(=O)OC)[C@@H](CC[C@@]21C)C(C)(C)O)[C@]1(C)CC[C@@H](O1)C(C)(C)O [H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(=O)OC)[C@@H](CC[C@@]21C)C(C)(C)O)[C@]1(C)CC[C@@H](O1)C(C)(C)O is methyl foveolate A. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .
The molecule [H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO [H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO is an amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage. It is also related to or classified as amino disaccharide , glucosamine oligosaccharide .
The molecule O[C@H]1[C@H](O)[C@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@@H]1O O[C@H]1[C@H](O)[C@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@@H]1O is A cyclitol ester that is 1L-myo-inositol bearing a indol-3-acetyl substituent at position 1. Its functional parent is myo-inositol . It is also related to or classified as indoles , cyclitol ester .
The molecule CC(=O)C(C)(C)C CC(=O)C(C)(C)C is A methyl ketone that is butane substituted by an oxo group at position 2 and two methyl groups at position 3. It is also related to or classified as dialkyl ketone  . It is also related to or classified as methyl ketone .
The molecule C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)C[C@@H](CO5)O)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H](O7)C/C=C\\C[C@@H]9[C@@H](O8)/C=C\\C[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)[C@@H]([C@@H]3[C@@H](O2)CC=CCO3)O)O)(O[C@@H]6C1)C is a ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered oxacycles and a spiro-fused hydroxytetrahydrofuran ring. It has a role as a metabolite.
The molecule CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC is A 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups are both oleoyl. It has the role of mouse metabolite . Its functional parent is oleic acid . It is a conjugate acid of 1,2-dioleoyl-sn-glycero-3-phospho-L-serine(1-) . It is also related to or classified as phosphatidylserine(18:1/18:1)  .
The molecule [H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]21C)C(C)(C)O)[C@]1(C)CC[C@H](O1)C(C)(C)O [H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]21C)C(C)(C)O)[C@]1(C)CC[C@H](O1)C(C)(C)O is foveolin A. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .
The molecule C(=CCCCCCCCC)CCCCCCCC(=O)[O-] C(=CCCCCCCCC)CCCCCCCC(=O)[O-] is an octadecenoate in which the double bond is at C-9. It is also related to or classified as octadecenoate  .
The molecule O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CC=CCC=CCC=CCCCCC O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CC=CCC=CCC=CCCCCC is (2E,4Z,7Z,10Z)-hexadecatetraenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as (2E,4Z)-dienoyl-CoA(4-)  .
The molecule C[C@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of An organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 5-deoxy-alpha-D-ribose 1-phosphate; major species at pH 7.3. It derives from a D-ribulose 1-phosphate(2-).
The molecule C([C@@](O)(C)C#N)C(C)C C([C@@](O)(C)C#N)C(C)C is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .
The molecule C(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])CCO is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxyarachdonic acid (20-HETE), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It derives from an arachidonate. It is a conjugate base of a 20-HETE.
The molecule CC(C)(O)[C@@H]1CC[C@](C)(O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C CC(C)(O)[C@@H]1CC[C@](C)(O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C is A  tetracyclic triterpenoid isolated from Aglaia foveolata and Aglaia abbreviata. It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as tetracyclic triterpenoid , oxolanes , cyclic terpene ketone .
The molecule C[N+](C)(C)c1ccc(cc1)\N=N\c1ccc(cc1)[N+](C)(C)C C[N+](C)(C)c1ccc(cc1)\N=N\c1ccc(cc1)[N+](C)(C)C is an azobenzene derivative carrying two para-trimethylammonium substituents. Its functional parent is azobenzene . It is also related to or classified as quaternary ammonium ion  .
The molecule O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C([C@H]3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)CO)[C@@H]5OCC(O)([C@@H]5O)COC(=O)C=6C=7C(NC6)=CC=CC7 O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C([C@H]3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)CO)[C@@H]5OCC(O)([C@@H]5O)COC(=O)C=6C=7C(NC6)=CC=CC7 is Licorice glycoside E. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule OC(=O)C1(CCC1)C([O-])=O OC(=O)C1(CCC1)C([O-])=O is cyclobutane-1,1-dicarboxylate(1-). It is a conjugate acid of cyclobutane-1,1-dicarboxylate(2-) . It is also related to or classified as dicarboxylic acid monoanion .
The molecule C[C@H](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 pentaanion of (R)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a (R)-methylmalonyl-CoA.
The molecule C([C@@](O)(C)C#N)CCCC C([C@@](O)(C)C#N)CCCC is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .
The molecule CC1=C(C=CC(=C1)C2=CC=C(C=C2)OC(F)(F)F)COC3=CC=CC=C3C4=NC(=CC=C4)N5C(=C(C=N5)C(=O)O)C(F)(F)F is a biphenyl that is 1,1'-biphenyl substituted by a methyl group at position 3, a (2-{6-[4-carboxy-5-(trifluoromethyl)-1H-pyrazol-1-yl]pyridin-2-yl}phenoxy)methyl group at position 4 and by a trifluoromethoxy at position 4'. It is a potent guanylate cyclase activator. It has a role as a soluble guanylate cyclase activator and an antihypertensive agent. It is a member of biphenyls, an aromatic ether, a member of pyridines, a member of pyrazoles, a monocarboxylic acid and an organofluorine compound.
The molecule [H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]21C)C(C)=C)[C@]1(C)CC[C@H](O1)C(C)(C)O [H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]21C)C(C)=C)[C@]1(C)CC[C@H](O1)C(C)(C)O is eichlerianic acid. It has the role of metabolite . It is also related to or classified as diterpene glycoside .
The molecule [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO is an amino tetrasaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with a phosphate group at the reducing end. Corresponds to the core oligosaccahride isolated from Salmonella minnesota strain R 595. It is also related to or classified as amino tetrasaccharide .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)OC(=O)CCCCCCCCCCCCCCC is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate).
The molecule C([C@@](O)(C)C#N)CCC C([C@@](O)(C)C#N)CCC is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .
The molecule COC1=CC(=CC(=C1OC)OC)C[C@@H]2COC[C@H]2CC3=CC4=C(C=C3)OCO4 is a lignan that consists of tetrahydrofuran substituted by a 5-methyl-1,3-benzodioxole group at position 3 and a 3,4,5-trimethoxybenzyl group at position 4 (the 3S,4S stereoisomer). It has a role as an antineoplastic agent and a metabolite. It is a member of benzodioxoles, a cyclic acetal, a lignan and a member of methoxybenzenes.
The molecule [H][C@]12CC[C@]3([H])[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@H](O[C@]21[H])C(C)(C)O)C(=O)OC)C(C)(C)O [H][C@]12CC[C@]3([H])[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@H](O[C@]21[H])C(C)(C)O)C(=O)OC)C(C)(C)O is 17,24-epoxy-25-hydroxy-21-methoxy-3,4-secobaccharane. It has the role of metabolite . It is also related to or classified as steroid acid .
The molecule NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O is A synthetic nonapeptide comprising cysteinyl, phenylalanyl, phenylalanyl, glutaminyl, asparaginyl, cysteinyl, prolyl, lysyl, and glycinamide residues in sequence, with a disulfide bridge joining the two cysteine residues. Its antidiuretic effects are less than those of vasopressin. It is used as a vasoconstrictor in local anaesthetic injections for dental use, and is an ingredient of preparations that have been used for treatment of pain and inflammation of the mouth. It has the role of vasoconstrictor agent . It has the role of vasopressin receptor agonist . It is also related to or classified as heterodetic cyclic peptide .
The molecule CCC(C)O CCC(C)O is A secondary alcohol that is butane substituted by a hydroxy group at position 2. It is also related to or classified as secondary alcohol  .
The molecule OC(=O)C1(CCC1)C(O)=O OC(=O)C1(CCC1)C(O)=O is cyclobutane-1,1-dicarboxylic acid. It is a conjugate acid of cyclobutane-1,1-dicarboxylate(1-) . It is also related to or classified as cyclobutanedicarboxylic acid .
The molecule C([C@@](O)(C)C#N)CC C([C@@](O)(C)C#N)CC is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .
The molecule C/C=C(\\C)/C=C/C=C/[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)C2=C(O1)C(=C(C=C2OC)OC)O)C)OC)OC is a member of the class of chromones that is isolated from Stigmatella aurantiaca Sg a15. It has a role as a bacterial metabolite and a quinol oxidation site inhibitor. It is a member of chromones, a member of phenols, an aromatic ether and an olefinic compound.
The molecule [H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@H](O[C@]21[H])C(C)(C)O [H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@H](O[C@]21[H])C(C)(C)O is 17,24-epoxy-25-hydroxybaccharan-3-one. It has the role of metabolite . It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule [H][C@@]1(O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO [H][C@@]1(O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO is A glycosylglucose where the glycosyl component is D-glycero-alpha-D-manno-heptopyranose attached via an alpha-(1->6)-linkage; the epitope of the lipooligosaccharide isolated from Haemophilus ducreyi strain ITM 2665. It has the role of epitope . It is also related to or classified as glycosylglucose .
The molecule CNC(=O)CCC(=O)C(=O)O is a 2-oxo monocarboxylic acid. It derives from a 2-oxoglutaramic acid. It is a conjugate acid of a N-methyl-2-oxoglutaramate.
The molecule OC(CCCCCCC([O-])=O)CC([O-])=O OC(CCCCCCC([O-])=O)CC([O-])=O is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-hydroxysebacic acid.  It is also related to or classified as 3-hydroxydicarboxylate(2-)  . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as 3-hydroxysebacate .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)COP(=O)(O)OCCCCCN)O[C@H](CO)C(=O)O)NC(=O)C)COP(=O)(O)OCCCCCN)O)O is a disaccharide derivative comprising two N-acetyl-alpha-D-glucosamine residues linked (1->3), with a 6-aminopentylphospho group linked to each O-6 and with the anomeric carbon at the reducing end linked (1->2) to the O-2 of D-glyceric acid.
The molecule CC(C)C1=CC2=C(CO)C(=O)C[C@@H](O)[C@]2(C)CC1 CC(C)C1=CC2=C(CO)C(=O)C[C@@H](O)[C@]2(C)CC1 is 4,6-Diene-1beta,14-dihydroxyeudesma-3-one. It has the role of metabolite . It is also related to or classified as eudesmane sesquiterpenoid .
The molecule CC(S)C1=C(C)C2=Cc3c(C(C)S)c(C)c4C=C5C(C)=C(CCC(O)=O)C6=[N+]5[Fe--]5(n34)n3c(=CC1=[N+]25)c(C)c(CCC(O)=O)c3=C6 CC(S)C1=C(C)C2=Cc3c(C(C)S)c(C)c4C=C5C(C)=C(CCC(O)=O)C6=[N+]5[Fe--]5(n34)n3c(=CC1=[N+]25)c(C)c(CCC(O)=O)c3=C6 is A ferroheme coordination complex bearing 1-sulfanylethyl substituents at the 8- and 13-positions. It has the role of cofactor . It is a conjugate acid of ferroheme c(2-) . It is also related to or classified as ferroheme .
The molecule CC(C)=CCCC(=O)CC(=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 CC(C)=CCCC(=O)CC(=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 is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7-methyl-3-oxooct-6-enoic acid. It has the role of mouse metabolite . Its functional parent is 7-methyl-3-oxooctanoic acid . It is a conjugate acid of 7-methyl-3-oxooct-6-enoyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  .
The molecule C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O is 6-Deoxoteasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. It is a brassinosteroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 3-oxo-5alpha-steroid. It derives from a teasterone.
The molecule FC(F)(F)C1=CC2=NC=CC(SCCCCCN3C=NC(CN4CCOCC4)=C3)=C2C=C1 FC(F)(F)C1=CC2=NC=CC(SCCCCCN3C=NC(CN4CCOCC4)=C3)=C2C=C1 is A member of the class of quinolines that is quinoline substituted by (5-{4-[(morpholin-4-yl)methyl]-1H-imidazol-1-yl}pentyl)sulfanediyl and trifluoromethyl groups at positions 4 and 7, respectively. It is a Rac inhibitor that inhibits both Rac1 and Rac1b. It has the role of Rac1 inhibitor . It has the role of antineoplastic agent .    It is also related to or classified as organofluorine compound  . It is also related to or classified as imidazoles , quinolines , aryl sulfide , morpholines , tertiary amino compound .
The molecule CSCCCCCC(=NO)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N is an S-substituted glutathione in which the thiol hydrogen of glutathoine has been replaced by a 6-methylthiohexylhydroximoyl group. It has a role as a Brassica napus metabolite. It is a S-substituted glutathione and a N-hydroxyimidothioate.
The molecule [H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCC(=O)OC(C)(C)[C@]3([H])CC[C@@]21C)[C@]1(C)CC[C@H](O1)C(C)(C)O [H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCC(=O)OC(C)(C)[C@]3([H])CC[C@@]21C)[C@]1(C)CC[C@H](O1)C(C)(C)O is 20S,24S-epoxy-25-hydroxy-A-homo-4-oxadammaran-3-one. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .
The molecule [H][C@@]1(O[C@H](O[C@@H]2[C@@H](C[C@@](O)(O[C@]2([H])[C@H](O)CO)C(O)=O)O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@@]([H])([C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](CO)OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO [H][C@@]1(O[C@H](O[C@@H]2[C@@H](C[C@@](O)(O[C@]2([H])[C@H](O)CO)C(O)=O)O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@@]([H])([C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](CO)OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO is A branched amino hexasaccharide corresponding to part of the lipooligosaccharide from Neisseria meningitidis. It is also related to or classified as amino oligosaccharide .
The molecule C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CNC5=CC=CC=C54 is a fumiquinazoline that consists of pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione bearing a methyl substituent at position 1 and an indol-3-yl group at position 4. It is a pyrazinoquinazoline, a fumiquinazoline and a member of indoles.
The molecule OC1[C@@H]([C@H]([C@@H]([C@H](O1)COS([O-])(=O)=O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)O)O)O)NC(=O)C OC1[C@@H]([C@H]([C@@H]([C@H](O1)COS([O-])(=O)=O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)O)O)O)NC(=O)C is major species at pH 7.3. It is also related to or classified as organosulfate oxoanion  .
The molecule CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C is a trihydroxyflavanone that is (S)-naringenin having a prenyl group at position 8. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin. It is a conjugate acid of a sophoraflavanone B(1-).
The molecule [H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCC(=O)OC(C)(C)[C@]3([H])CC[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O [H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCC(=O)OC(C)(C)[C@]3([H])CC[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O is rel-20R,24S-epoxy-25-hydroxy-A-homo-4-oxadammaran-3-one. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .
The molecule CC(=O)N[C@@H](CCCC[NH3+])C([O-])=O CC(=O)N[C@@H](CCCC[NH3+])C([O-])=O is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(2)-acetyl-L-lysine; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as amino-acid zwitterion .
The molecule C([C@@H]1[C@H]([C@H](C(O1)/N=C(/CNC=O)\\N)O)O)OP(=O)(O)O is a N-glycosyl compound, a ribose monophosphate and a carboxamidine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 2-formamido-N(1)-(5-O-phosphonato-D-ribosyl)acetamidine.
The molecule OC1[C@@H]([C@H]([C@@H]([C@H](O1)COS([O-])(=O)=O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([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)O)O)O)NC(=O)C OC1[C@@H]([C@H]([C@@H]([C@H](O1)COS([O-])(=O)=O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([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)O)O)O)NC(=O)C is major species at pH 7.3. It is also related to or classified as organosulfate oxoanion  .
The molecule C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] is dianion of (6S)-5,6,7,8-tetrahydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite and a cofactor. It is a conjugate base of a (6S)-5,6,7,8-tetrahydrofolic acid.
The molecule [H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(O)CC[C@H](O[C@]21[H])C(C)(C)O [H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(O)CC[C@H](O[C@]21[H])C(C)(C)O is 17,24-epoxy-20alpha,25-dihydroxy-21-norbaccharan-3-one. It has the role of metabolite . It is also related to or classified as organic heterotricyclic compound , organooxygen compound .