anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@@]3(C)CC(=O)[C@@]21C [H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@@]3(C)CC(=O)[C@@]21C is A 23,24-dihydrocucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at position 5; a hydroxy function at C-25 is acetylated. Its functional parent is cucurbitacin B .  It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as 23,24-dihydrocucurbitacin .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC[C@H](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)O is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA(4-).
The molecule C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O is a beta-D-glucosiduronic acid that is the 7-O-glucuronide of (2S)-eriodictyol. Isolated from the flowers of Chrysanthemum indicum, it exhibits inhibitory activity for rat lens aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a beta-D-glucosiduronic acid, a member of 3'-hydroxyflavanones, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an eriodictyol.
The molecule CCCCCCCCCCCCCCCCO[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at positions 1 and 2 are specified as hexadecanoyl and hexadecyl respectively. It has a role as a Papio hamadryas metabolite. It is a phosphatidylcholine O-32:0 and a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid.
The molecule OC(=O)c1ccc([Hg])cc1 OC(=O)c1ccc([Hg])cc1 is p-mercuribenzoic acid. Its functional parent is benzoic acid . It is a conjugate acid of p-mercuribenzoate . It is also related to or classified as mercuribenzoic acid .
The molecule Oc1cccc2nc3ccccc3nc12 Oc1cccc2nc3ccccc3nc12 is A phenazine carrying a hydroxy substituent at the 1-position. It is also related to or classified as phenazines .
The molecule COC1=CC=CC(=C1OC)/C=C/C2=CC(=CC(=C2)OC)O is a stilbenoid that is trans-stilbene substituted by a hydroxy group at position 3 and methoxy groups at positions 2', 3' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of methoxybenzenes, a stilbenoid and a member of phenols.
The molecule C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1[NH2+][C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO is an ammonium ion resulting from the protonation of the amino group of validamycin A. The major species at pH 7.3. It has a role as an antimicrobial agent, a bacterial metabolite, an antifungal agrochemical, an EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor, an EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor and an EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor. It is a conjugate acid of a validamycin A.
The molecule C[C@H]1C[C@@]2([C@H](O[C@](C1)(O2)CCCCCCC[C@@H](C[C@@H]3[C@@H]([C@H]([C@H]([C@@](O3)(C[C@@H]([C@@H](C)/C=C/[C@H](CC[C@H]([C@H]([C@@H]4C[C@H]([C@@H]([C@H](O4)C[C@H]([C@@H](C[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C[C@@H](/C=C\\C=C\\C[C@H]([C@@H]([C@@H](C/C=C\\C(=C)CC[C@@H]([C@H]([C@@H]([C@H](C)C[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)/C=C\\[C@H]([C@@H](C[C@@H]7C[C@@H]8C[C@H](O7)[C@H](O8)CC[C@@H]9[C@@H](C[C@H](O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)C[C@@H](C)CCCCC[C@H]([C@@H]([C@@H]([C@H]([C@@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)C[C@@H]([C@@H](/C(=C/[C@@H](C[C@@H](C)[C@@H](C(=O)N/C=C/C(=O)NCCCO)O)O)/C)O)O)O)O)O)O)O)O)O)O)C is a polyol marine coelenterate toxin composed of substituted N-3-hydroxypropyl-trans-3-amidoacrylamides and produced by species of Palythoa and Zoanthus soft corals (collectively called zoantharians), either as a defence mechanism or to assist them in capturing prey. An ionophore that forms cation channels through Na+/K+-ATPase, it is a potent vasoconstrictor useful in evaluation of anti-angina agents. It is considered to be one of the most poisonous non-protein substances known, second only to maitotoxin in terms of toxicity in mice. It has a role as a toxin.
The molecule OC(=O)c1ccc(O)[nH]1 OC(=O)c1ccc(O)[nH]1 is A pyrrolecarboxylic acid having the carboxy group at the 2-position as well as a hydroxy group at the 5-position. It is a conjugate acid of 5-hydroxypyrrole-2-carboxylate . It is also related to or classified as pyrrolecarboxylic acid .
The molecule CNc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O CNc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O is A purine ribonucleoside 5'-monophosphate that is GMP bearing an N(2)-methyl substituent. Its functional parent is guanosine 5'-monophosphate . It is also related to or classified as purine ribonucleoside 5'-monophosphate .
The molecule C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[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 is a glycosyloxyflavone that is kaempferol substituted by a 2-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from a kaempferol.
The molecule CC1=C[C@@H]2CC(C[C@@H]2[C@@]3([C@H]1CC3)C)(C)C is a tricyclic sesquiterpene with formula C15H24 which is biosynthesised from farnesyl diphosphate by a diterpene cyclase enzyme from Dictyostelium discoideum. It is a sesquiterpene, a carbotricyclic compound and a polycyclic olefin.
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O is a 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration. It has a role as a xenoestrogen. It is a 17-hydroxy steroid, a terminal acetylenic compound and a 3-hydroxy steroid. It derives from a 17beta-estradiol and an estradiol.
The molecule Oc1ccc([nH]1)C([O-])=O Oc1ccc([nH]1)C([O-])=O is A pyrrolecarboxylate that is the conjugate base of 5-hydroxypyrrole-2-carboxylic acid. It is also related to or classified as pyrrolecarboxylate .
The molecule Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O is A GDP-galactose where the galactose moiety has L-configuration. It is a conjugate acid of GDP-L-galactose(2-) . It is also related to or classified as GDP-galactose .
The molecule C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O is a organic heterooctacyclic compound that is a potent inhibitor of protein kinase C and is isolated from Nocardiopsis sp K-252a It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, an antimicrobial agent, a tropomyosin-related kinase B receptor antagonist and a bacterial metabolite. It is an organic heterooctacyclic compound, a bridged compound, a gamma-lactam and a methyl ester.
The molecule C[C@@H](/C=C\\C/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O)O is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 21S-positions. It has a role as a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid.
The molecule Cn1c2nc[nH]c2c(=O)[nH]c1=O Cn1c2nc[nH]c2c(=O)[nH]c1=O is A 3-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has the role of metabolite . It is also related to or classified as 3-methylxanthine .
The molecule O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@@H](O)[C@H](OC(O)[C@@H]3O)CO O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@@H](O)[C@H](OC(O)[C@@H]3O)CO is A trisaccharide consisting of two beta-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->2) and (1->3) glycosidic bonds. It is also related to or classified as trisaccharide .
The molecule CSCCCCCCCC(C(=O)O)N is a sulfur-containing amino acid consisting of 2-aminononanoic acid having a methylthio substituent at the 9-position. It is a sulfur-containing amino acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a pentahomomethionine zwitterion.
The molecule C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CO)(C)C is a drimane-type sesquiterpenoid orginally isolated from the liverwort Diplophyllum albicans. It exhibits fish antifeedant, antifungal and antineoplastic activities. It has a role as an antifungal agent, a plant metabolite, an antineoplastic agent, a fungal metabolite, a mammalian metabolite, an antifeedant and a marine metabolite. It is a sesquiterpenoid, a primary alcohol, a homoallylic alcohol and a carbobicyclic compound. It derives from a hydride of a drimane.
The molecule CSCCC/C=N/O is an aliphatic aldoxime which is substituted at the omega position by a methylsulfanediyl group and in which the oxime moiety has E configuration. It is an aliphatic aldoxime and a methyl sulfide.
The molecule CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCC[C@H]([C@H](C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)O is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3.
The molecule Cn1c2[nH]cnc2c(=O)[nH]c1=O Cn1c2[nH]cnc2c(=O)[nH]c1=O is A 3-methylxanthine tautomer where the imidazole proton is located at the 9-position. It has the role of metabolite . It is also related to or classified as 3-methylxanthine .
The molecule [117Sn] [117Sn] is the stable isotope of tin with relative atomic mass 116.902956, 7.68 atom percent natural abundance and nuclear spin (1)/2. It is also related to or classified as tin atom  .
The molecule CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O is a monocarboxylic acid amide that is tetradecanamide substituted by an oxo group at position 3 and a (3S)-2-oxotetrahydrofuran-3-yl group at the N atom. It is a gamma-lactone, a member of furans and a monocarboxylic acid amide.
The molecule CCCCC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\CCCC(=O)OC)OO is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12(R)-HPETE with methanol. It derives from an icosa-5,9,11,14-tetraenoic acid.
The molecule 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]2CO)O)O[C@@H]([C@@H]1O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO 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]2CO)O)O[C@@H]([C@@H]1O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO is an aminotrisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactose, beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is N-acetyllactosamine . Its functional parent is alpha-D-GalpNAc-(1->3)-beta-D-Galp . It is also related to or classified as acetamides , amino trisaccharide .
The molecule CC\\1=C(C2=C(/C1=C\\C3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=O)O is an aryl sulfide that is a metabolite of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, an apoptosis inducer and an antineoplastic agent. It is an aryl sulfide, an organofluorine compound and a monocarboxylic acid. It derives from a sulindac.
The molecule [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)[C@H](CO)O)O)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4OP(=O)(O)O)[C@H](CO)O)O[C@@H]5[C@@H](C[C@](O[C@@]5([C@@H](CO)O)[H])(OC[C@@H]6[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O6)C(O)=O)O[C@]8(C(O)=O)C[C@@H](O)[C@H]([C@](O8)([C@H](O)CO)[H])O)O [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)[C@H](CO)O)O)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4OP(=O)(O)O)[C@H](CO)O)O[C@@H]5[C@@H](C[C@](O[C@@]5([C@@H](CO)O)[H])(OC[C@@H]6[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O6)C(O)=O)O[C@]8(C(O)=O)C[C@@H](O)[C@H]([C@](O8)([C@H](O)CO)[H])O)O is A lipid A where the free primary hydroxy group of lipid A has a branched hexasaccharide attached. It is a conjugate acid of glucosyl-(heptosyl)2-4-phosphonatoheptosyl-(KDO)2-lipid A(8-) .  It is also related to or classified as dodecanoate ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as lipid As .
The molecule Cc1ccc(C=O)cc1 Cc1ccc(C=O)cc1 is A tolualdehyde compound with the methyl substituent at the 4-position. It has the role of plant metabolite . It is also related to or classified as tolualdehyde .
The molecule C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@@H](C(=O)C=C(C)C)O is a tirucallane triterpenoid that is tirucalla-7,24-diene substituted by hydroxy groups at positions 3 and 22 and an oxo group at position 23. It has been isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a tirucallane triterpenoid and a secondary alpha-hydroxy ketone.
The molecule C1=CN(C(=N1)[N+](=O)[O-])CC(=O)NCCO is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-nitro-1H-imidazol-1-yl)acetic acid with the amino group of ethanolamine. Used as a radiosensitising agent for hypoxic tumour cells. It has a role as an antineoplastic agent, a prodrug, an alkylating agent and a radiosensitizing agent. It is a member of imidazoles, a C-nitro compound and a monocarboxylic acid amide. It derives from an ethanolamine.
The molecule CC1=C(SSC1=S)C2=NC=CN=C2 is a 1,2-dithiole that is 3H-1,2-dithiole-3-thione substituted at positions 4 and 5 by methyl and pyrazin-2-yl groups respectively. It has a role as an antineoplastic agent, an antimutagen, a protective agent, an antioxidant, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, a schistosomicide drug, a neurotoxin and an angiogenesis modulating agent. It is a 1,2-dithiole and a member of pyrazines.
The molecule [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP(O)(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4OP(=O)(O)O)[C@H](CO)O)O[C@@H]5[C@@H](C[C@](O[C@@]5([C@@H](CO)O)[H])(OC[C@@H]6[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O6)C(O)=O)O[C@]8(C(O)=O)C[C@@H](O)[C@H]([C@](O8)([C@H](O)CO)[H])O)O)O [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP(O)(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4OP(=O)(O)O)[C@H](CO)O)O[C@@H]5[C@@H](C[C@](O[C@@]5([C@@H](CO)O)[H])(OC[C@@H]6[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O6)C(O)=O)O[C@]8(C(O)=O)C[C@@H](O)[C@H]([C@](O8)([C@H](O)CO)[H])O)O)O is A lipid A where the free primary hydroxy group of lipid A has a branched hexasaccharide attached. It is a conjugate acid of glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-) .  It is also related to or classified as dodecanoate ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as lipid As .
The molecule CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O is a long-chain fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of tridecanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a tridecanoyl-CoA.
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F is 4,4,4-trifluoro-N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-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 .
The molecule C(CC(=O)[O-])C1C(=O)NC(=O)N1 is a monocarboxylic acid anion that is the conjugate base of hydantoin-5-propionic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a mouse metabolite. It is a conjugate base of a hydantoin-5-propionic acid.
The molecule CCCCOC(=O)C1=CC=CC=C1N is a benzoate ester obtained by formal condensation of the carboxy group of anthranilic acid with the hydroxy group of butanol. Found in several fruit species, it is used as a flavouring and fragrance agent and also exhibits insect repellent properties. It has a role as a flavouring agent, an insect repellent, a fragrance and a plant metabolite. It is a benzoate ester and a substituted aniline. It derives from an anthranilic acid and a butan-1-ol.
The molecule [116Sn] [116Sn] is the stable isotope of tin with relative atomic mass 115.901747 and 14.54 atom percent natural abundance. It is also related to or classified as tin atom  .
The molecule CN[C@@H](CCSC)C(=O)O is a methyl-L-methionine having the methyl group attached to the alpha-amino function. It is a methyl-L-methionine and a N-methyl-L-alpha-amino acid. It is a tautomer of a N-methyl-L-methionine zwitterion.
The molecule [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP(O)(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5OP(=O)(O)O)[C@H](CO)O)O[C@@H]6[C@@H](C[C@](O[C@@]6([C@@H](CO)O)[H])(OC[C@@H]7[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O7)C(O)=O)O[C@]9(C(O)=O)C[C@@H](O)[C@H]([C@](O9)([C@H](O)CO)[H])O)O)O [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP(O)(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5OP(=O)(O)O)[C@H](CO)O)O[C@@H]6[C@@H](C[C@](O[C@@]6([C@@H](CO)O)[H])(OC[C@@H]7[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O7)C(O)=O)O[C@]9(C(O)=O)C[C@@H](O)[C@H]([C@](O9)([C@H](O)CO)[H])O)O)O is A lipid A where the free primary hydroxy group of lipid A has a branched heptasaccharide attached. It is a conjugate acid of galactosyl-glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-) .  It is also related to or classified as dodecanoate ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as lipid As .
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F is 4,4,4-trifluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-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 .
The molecule C#CCC=O is a butynal which has a monosubstituted triple bond. It has a role as a mouse metabolite. It is a terminal acetylenic compound, an alpha-CH2-containing aldehyde and a butynal.
The molecule CCCC(=O)/C=C/C=C(/C(=O)O)\\[O-] is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy group of 2-hydroxy-6-oxonona-2,4-dienoic acid; major species at pH 7.3. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-6-oxonona-2,4-dienoic acid.
The molecule CCCCCCCCCCCC(CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=O)CC(CCCCCCCCCCC)O)O is an UDP-amino sugar. It has a role as an Escherichia coli metabolite. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine(2-).
The molecule [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP(O)(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6OP(=O)(O)O)[C@H](CO)O)O[C@@H]7[C@@H](C[C@](O[C@@]7([C@@H](CO)O)[H])(OC[C@@H]8[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]9[C@H]([C@@H]([C@H]([C@H](O9)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O8)C(O)=O)O[C@]%10(C(O)=O)C[C@@H](O)[C@H]([C@](O%10)([C@H](O)CO)[H])O)O)O [C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP(O)(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6OP(=O)(O)O)[C@H](CO)O)O[C@@H]7[C@@H](C[C@](O[C@@]7([C@@H](CO)O)[H])(OC[C@@H]8[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]9[C@H]([C@@H]([C@H]([C@H](O9)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O8)C(O)=O)O[C@]%10(C(O)=O)C[C@@H](O)[C@H]([C@](O%10)([C@H](O)CO)[H])O)O)O is A lipid A where the free primary hydroxy group of lipid A has a branched octasaccharide attached. It is a conjugate acid of galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-) .  It is also related to or classified as dodecanoate ester  . It is also related to or classified as lipid As .
The molecule C[C@H](O)[C@@H](O)CC(=O)C(O)=O C[C@H](O)[C@@H](O)CC(=O)C(O)=O is 2-dehydro-3-deoxy-L-fuconic acid. Its functional parent is L-fuconic acid . It is a conjugate acid of 2-dehydro-3-deoxy-L-fuconate . It is also related to or classified as ketoaldonic acid , hexonic acid .