anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCCCC [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCCCC is fecosteryl oleate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as fecosterol ester  .
The molecule C1C(NC(=O)NC1=O)C(=O)[O-] is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of dihydroorotic acid. It derives from an orotate. It is a conjugate base of a dihydroorotic acid.
The molecule OC(CCCCCCCCC([O-])=O)/C=C/CCCCCC OC(CCCCCCCCC([O-])=O)/C=C/CCCCCC is 10-HOME(11E)(1-). It is also related to or classified as octadecanoid anion , hydroxy fatty acid anion .
The molecule C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12 C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12 is 7-methyl-GTP. Its functional parent is GTP . It is a conjugate acid of 7-methyl-GTP(3-) . It is also related to or classified as guanosine 5'-phosphate .
The molecule [H][C@@]12CCC3CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO [H][C@@]12CCC3CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO is A 3-oxo steroid that is cortisone in which the double bond between positions 4 and 5 has been reduced to a single bond. Its functional parent is cortisone . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .    It is also related to or classified as 11-oxo steroid  . It is also related to or classified as 3-oxo steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid .
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)OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)O)O)O)O)O)O)O)O)O)O)O is a glucotriose consisting of alpha-D-glucopyranose, beta-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->6) glycosidic bonds. It derives from a gentiobiose.
The molecule CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC5=CN=CN5)N is a 33-membered polypeptide consisting of His, Gly, Asp, Gly, Ser, Phe, Ser, Asp, Glu, Met, Asn, Thr, Ile, Leu, Asp, Asn, Leu, Ala, Ala, Arg, Asp, Phe, Ile, Asn, Trp, Leu, Ile, Gln, Thr, Lys, Ile, Thr and Asp residues joined in sequence. A glucagon-like peptide-2 receptor agonist used for the treatment of short-bowel syndrome. It has a role as a glucagon-like peptide-2 receptor agonist, a metabolite, an antioxidant and a protective agent.
The molecule C[C@](CC(=O)[O-])(C(=O)[O-])O is a citramalate(2-) that is the conjugate acid of L-citramalic acid. It is a conjugate acid of a L-citramalic acid.
The molecule CC1=C2C(=C(C(=C1OC)C=O)O)C(=O)C[C@H](O2)C3=CC=CC=C3 is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7, a methyl group at position 8 and a formyl group at position 6. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a monohydroxyflavanone, a monomethoxyflavanone and an aldehyde. It derives from a (2S)-flavanone.
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C is N-[(3R,9S,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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=O)N[C@@H](CCCC=O)C(=O)O is an N-acetyl-L-amino acid, where the amino acid is L-2-aminoadipic acid (6-oxo-L-norleucine). It is a conjugate acid of a N-acetyl-L-2-aminoadipate semialdehyde.
The molecule [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/CCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/CCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C is ergosteryl palmitoleate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as ergosteryl ester  .
The molecule CCCCCCC\C=C\CCCCCCCCC([O-])=O CCCCCCC\C=C\CCCCCCCCC([O-])=O is an octadecenoate that is the conjugate base of (10E)-octadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as octadecenoate  .
The molecule CC(C)CCCCCCCCC/C=C/C=O is an enal consisting of tetradec-2-enal substituted at position 13 by a methyl group. It is an enal, a monounsaturated fatty aldehyde and a 13-methyltetradecenal.
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)OS([O-])(=O)=O)[H])[H])(CC[C@]4([H])[C@@H](OS([O-])(=O)=O)C)[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)OS([O-])(=O)=O)[H])[H])(CC[C@]4([H])[C@@H](OS([O-])(=O)=O)C)[H])C)[H])C is A 5alpha-pregnane-3beta,20alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-pregnane-3beta,20alpha-diol disulfate. It is also related to or classified as 5alpha-pregnane-3beta,20alpha-diol disulfate anion .
The molecule [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O is A pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by a beta-hydroxy group at position 3. It has the role of plant metabolite . It is a conjugate acid of oleanolate . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .
The molecule C[C@H](CC[C@H]([C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA.
The molecule CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)/C)C is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4', a geranyl group at position 2' and a prenyl group at position 6. Isolated from Macaranga tanarius and propolis collected in Okinawa, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones.
The molecule CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)O)N is a tetrapeptide composed of L-aspartic acid, L-valine and two L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-valine and a L-proline.
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C is N-[(3R,9S,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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCC/C=C/CC/C=C/[C@H]([C@H](CO)N)O is a sphingoid that is sphingosine having an additional trans-double bond at position 8. It has a role as a mouse metabolite. It derives from a sphingosine. It is a conjugate base of a sphinga-4E,8E-dienine(1+).
The molecule O=C(CCCCCCCCC([O-])=O)/C=C/CCCCCC O=C(CCCCCCCCC([O-])=O)/C=C/CCCCCC is 10-keto-(11E)-octadecenoate(1-).   It is also related to or classified as monounsaturated fatty acid anion  . It is also related to or classified as octadecanoid anion , oxo fatty acid anion .
The molecule CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3CCCCC3)C)OC)C CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3CCCCC3)C)OC)C is N-[(5R,6R,9R)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)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 keto functions attached at position 3.
The molecule CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC is LSM-40530. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA.
The molecule C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)NC(=O)C)CO)CO)O)O)O)O is the N-glycosyl compound formed from the deoxy trisaccharide 6-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is a N-glycosyl compound and a deoxy oligosaccharide derivative.
The molecule CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]1[C@@H](NC2=C(N1)N=C(NC2=O)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O is a tricarboxylic acid anion obtained by deprotonation of the carboxy and phosphate groups of 5,6,7,8-tetrahydrosarcinapterin; major species at pH 7.3. It is a tricarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5,6,7,8-tetrahydrosarcinapterin.
The molecule CC(CC1=CC=CC=C1)C2=CC=CC=C2 is a diphenylethane that is 1,2-dihydrostilbene substituted by a methyl group at position 1. It has a role as a metabolite. It derives from a 1,2-dihydrostilbene.
The molecule CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC is an N-(2-hydroxyhexacosanoyl)phytosphingosine in which the 4-hydroxy group on the phytosphingosine portion has R-configuration. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as N-(2-hydroxyhexacosanoyl)phytosphingosine  .
The molecule O=C(CCCCCCCCC([O-])=O)C/C=C\CCCCC O=C(CCCCCCCCC([O-])=O)C/C=C\CCCCC is 10-KOME(1-).   It is also related to or classified as monounsaturated fatty acid anion  . It is also related to or classified as octadecanoid anion , oxo fatty acid anion .
The molecule C(C(=O)C(C(=O)O)N)OP(=O)(O)O is an alpha-amino acid that consists of 2-amino-3-oxo-4-hydroxybutanoic acid in which the hydrogen of the hydroxy function is substituted by a phospho group. It is an O-phosphoamino acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a 2-amino-3-oxo-4-(phosphonatooxy)butanoate.
The molecule C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@]4(C2=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)OC(=O)C6=CC=C(C=C6)O)OC(=O)C7=CC=C(C=C7)O)C is a pentacyclic triterpenoid that is the diester obtained by the condensation of the hydroxy groups of 2alpha-hydroxymaprounic acid with p-hydroxybenzoic acid. Isolated from Maprounea africana, it exhibits inhibitory activity against HIV-1 reverse transcriptase. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a benzoate ester and a pentacyclic triterpenoid. It derives from a 4-hydroxybenzoic acid and a maprounic acid.
The molecule C=C(C(=O)[O-])OP(=O)([O-])[O-] is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate groups of phosphoenolpyruvic acid. It has a role as a fundamental metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a phosphoenolpyruvic acid.
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](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C is a dihydroxy-5beta-cholanic acid in which the two hydroxy groups are located at positions 3beta and 7alpha. The 3beta-hydroxy epimer of chenodeoxycholic acid. It has a role as a human metabolite. It is a bile acid, a 7alpha-hydroxy steroid, a 3beta-hydroxy steroid and a dihydroxy-5beta-cholanic acid. It is a conjugate acid of a 3beta,7alpha-dihydroxy-5beta-cholan-24-oate.
The molecule C1=CC(=C(C=C1CC(=O)N=[N+]=[N-])[N+](=O)[O-])O is an azide carrying a (4-hydroxy-3-nitrophenyl)acetyl substituent. It is an azide and a member of 2-nitrophenols. It derives from a phenylacetic acid.
The molecule O[C@@H](CCCCCCCCC([O-])=O)C/C=C\CCCCC O[C@@H](CCCCCCCCC([O-])=O)C/C=C\CCCCC is 10(S)-HOME(1-).   It is also related to or classified as monounsaturated fatty acid anion  . It is also related to or classified as octadecanoid anion , hydroxy fatty acid anion .
The molecule C1(=C(C=CC2=C1C(=C3C(=C2)[C@]([C@@](CC3=O)(C)O)([C@@H](C)OC(C)=O)[H])O)C4=C(C5=C(C=C4)C=C6C(=C5[O-])C(C[C@]([C@@]6([C@@H](C)OC(C)=O)[H])(C)O)=O)O)O C1(=C(C=CC2=C1C(=C3C(=C2)[C@]([C@@](CC3=O)(C)O)([C@@H](C)OC(C)=O)[H])O)C4=C(C5=C(C=C4)C=C6C(=C5[O-])C(C[C@]([C@@]6([C@@H](C)OC(C)=O)[H])(C)O)=O)O)O is A phenolate anion resulting from the deprotonation of the hydroxy group on the middle ring of one of the two dihydroanthracene groups of julichrome Q6-6. The major species at pH 7.3. It is also related to or classified as phenolate anion .
The molecule CCCCC/C=C\\C[C@H](/C=C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O is a leukotriene composed of (6E,8Z,10E,14Z)-icosatetraenoic acid having 5S- and 12R-hydroxy substituents. It has a role as a Saccharomyces cerevisiae metabolite. It is a leukotriene, a dihydroxy monocarboxylic acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid.
The molecule CC(=C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and isopentenyl alcohol. It derives from an UTP and an isopentenyl alcohol.
The molecule CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])[O-])O is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-dodecanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-dodecanoyl-4'-phosphopantetheine.
The molecule [C@H]1([C@H](C([C@H]([C@@H](C1N=C(N)N)O)O)OP(=O)(O)O)O)O is a scyllo-inositol phosphate having the phosphate at the 4-position and a guanidino group in place of the hydroxyl at position 1. It is a conjugate acid of a 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate(1-).
The molecule CCCCCCCC/C=C\\C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O is an 2,3-trans-enoyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,5Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-), a long-chain fatty acyl-CoA(4-) and a 4-saturated trans-2-enoyl-CoA(4-). It is a conjugate base of a (2E,5Z)-tetradecadienoyl-CoA.
The molecule C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)OC(O)[C@@H]4NC(C)=O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)OC(O)[C@@H]4NC(C)=O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino hexasaccharide comprising a tetrasaccharide backbone consisting of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine residues linked in sequence (1->3), (1->4) and (1->3), with alpha-L-fucose residues linked to the beta-galactose and N-acetylglucosamine via (1->2) and (1->3) linkages respectively. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino hexasaccharide .
The molecule [C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC([O-])=O)=O)CC(N)=O)=O)CCCC[NH3+])=O)CCC1)C(N[C@H](C(N[C@H](C(N4[C@H](C(N[C@@H](CC=5C=CC(=CC5)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)[O-])=O)CCC4)=O)CCCNC(N)=[NH2+])=O)CCCNC(N)=[NH2+])=O [C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC([O-])=O)=O)CC(N)=O)=O)CCCC[NH3+])=O)CCC1)C(N[C@H](C(N[C@H](C(N4[C@H](C(N[C@@H](CC=5C=CC(=CC5)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)[O-])=O)CCC4)=O)CCCNC(N)=[NH2+])=O)CCCNC(N)=[NH2+])=O is A peptide cation obtained from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-leucine residues, and protonation of the side chains of L-lysyl and L-arginyl residues of neurotensin. It is the major species at pH 7.3. It has the role of human metabolite . It is a conjugate acid of neurotensin . It is also related to or classified as peptide cation .
The molecule C1COCCC1C(=O)N2CC3(C2)[C@H]([C@H](N3CCC(F)(F)F)CO)C4=CC=CC=C4 C1COCCC1C(=O)N2CC3(C2)[C@H]([C@H](N3CCC(F)(F)F)CO)C4=CC=CC=C4 is [(2S,3S)-2-(hydroxymethyl)-3-phenyl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-6-yl]-(4-oxanyl)methanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule N1=C(C2=CC=CC=C2NC3=CC=C(C=C13)Cl)N4CCN(CC4)C N1=C(C2=CC=CC=C2NC3=CC=C(C=C13)Cl)N4CCN(CC4)C is A benzodiazepine that is 5H-dibenzo[b,e][1,4]diazepine substituted by a chloro group at position 8 and a 4-methylpiperazin-1-yl group at position 11. It is a second generation antipsychotic used in the treatment of psychiatric disorders like  schizophrenia. It has the role of xenobiotic . It has the role of adrenergic antagonist . It has the role of histamine antagonist . It has the role of serotonergic antagonist . It has the role of dopaminergic antagonist . It has the role of muscarinic antagonist . It has the role of second generation antipsychotic . It has the role of GABA antagonist . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It has the role of environmental contaminant .  It is also related to or classified as organochlorine compound  . It is also related to or classified as benzodiazepine , N-arylpiperazine , N-methylpiperazine .
The molecule O.O.O.O.O.O.Cl[Fe](Cl)Cl is a hydrate that is the hexahydrate form of iron trichloride. It has a role as an astringent and a Lewis acid. It is a hydrate, an inorganic chloride and an iron coordination entity. It contains an iron trichloride.
The molecule CCCCCCC(CCCCCCCCCCC(=O)[O-])O is a hydroxy saturated fatty acid anion that is the conjugate base of 12-hydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy saturated fatty acid anion. It is a conjugate base of a 12-hydroxyoctadecanoic acid.
The molecule C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H] C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H] is A 5alpha-androstan-3beta,17alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-androstan-3beta,17alpha-diol disulfate. It is also related to or classified as 5alpha-androstane-3beta,17alpha-diol disulfate anion .
The molecule C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)CN)O)N is a glycinyl ester obtained by formal condensation of the carboxy group of glycinne with the 3'-hydroxy group of AMP. It has a role as a bacterial metabolite and a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a glycinyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule C[C@@]1(O)CCOC(=O)C1 C[C@@]1(O)CCOC(=O)C1 is A 4-hydroxy-4-methyloxan-2-one that has (R)-configuration. It is a natural product found in Phomopsis archeri. It has the role of plant metabolite . It has the role of fungal metabolite . It is also related to or classified as 4-hydroxy-4-methyloxan-2-one  .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)[O-] is a C76 alpha-mycolate having a C50 meromycolic chain and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoic acid.
The molecule C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O)CO)O)O)O)O is a disaccharride consisting of beta-D-xylopyranose and alpha-D-mannopyranose joined in sequence by a (1->3) glycosidic bond. It is a glycoside and a glycosylmannose.
The molecule C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F is an aromatic amino acid consisting of anthranilic acid carrying an N-(trifluoromethyl)phenyl substituent. An analgesic and anti-inflammatory, it is used in rheumatic disorders. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is an aromatic amino acid and an organofluorine compound. It derives from a diphenylamine, an anthranilic acid and a (trifluoromethyl)benzene. It is a conjugate acid of a flufenamate.
The molecule [N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ca+2] is inorganic nitrate salt of calcium. It has a role as a fertilizer. It is an inorganic nitrate salt and a calcium salt. It contains a calcium(2+).
The molecule CC1(O)CCOC(=O)C1 CC1(O)CCOC(=O)C1 is A member of the class of 2-pyranones that is tetrahydro-2H-pyran-2-one substituted by a methyl and hydroxy group at position 4. 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 2-pyranones .