anonymous041/ChEBI-Augmented huggingface dataset:
The molecule NC(=N)NCCCC(NC(=O)COCCOCCNC(=O)CCCc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NCCNc1cccc2c(cccc12)S(O)(=O)=O NC(=N)NCCCC(NC(=O)COCCOCCNC(=O)CCCc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NCCNc1cccc2c(cccc12)S(O)(=O)=O is A dipeptide derivative that consists of arginylaspartamide having a 2-[(5-sulfo-1-naphthyl)amino]ethyl group attached to the amide nitrogen at the carboxy terminus and a [2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]acetyl group attached to the amino terminus.   It is also related to or classified as dipeptide  . It is also related to or classified as indoles , arenesulfonic acid .
The molecule CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@@](CO)(C(=O)O)N)O)O is an amino acid-based antibiotic derived from certain thermophilic fungi; acts as a potent inhibitor of serine palmitoyltransferase, the first step in sphingosine biosynthesis. Myriocin also possesses immunosuppressant activity. It has a role as an antimicrobial agent, an antifungal agent, an immunosuppressive agent, an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor, an apoptosis inducer, an antineoplastic agent and a fungal metabolite. It is a sphingoid, an alpha-amino fatty acid and a non-proteinogenic alpha-amino acid.
The molecule CCCCCCCCCCCCCCCC(=O)OCCC(C)CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C is an acyldolichol obtained by formal condensation of the hydroxy group of dolichol with the carboxy group of palmitic (hexadecanoic) acid. It has a role as a mammalian metabolite. It is an acyldolichol and a hexadecanoate ester.
The molecule [H][C@]12CC[C@@](C)(CC1=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)C=C [H][C@]12CC[C@@](C)(CC1=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)C=C is A diterpenoid of the class of secoisopimarane isolated from Salvia cinnabarina and has been shown to exhibit antispasmodic, hypotensive and antibacterial activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antispasmodic drug . It is also related to or classified as diterpenoid  . It is also related to or classified as monocarboxylic acid , carbobicyclic compound .
The molecule OC(=O)c1ncnc2[nH]cnc12 OC(=O)c1ncnc2[nH]cnc12 is A purinemonocarboxylic acid that consists of purine having the carboxy group located at position 6. It is also related to or classified as purinemonocarboxylic acid .
The molecule CC(=C[C@@H]1[C@H](C1(C)C)C(=O)[O-])C is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (+)-trans-chrysanthemic acid. The major species at pH 7.3. It is a conjugate base of a (+)-trans-chrysanthemic acid.
The molecule CC/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)[O-])OO is a docosanoid anion that is the conjugate base of 17-HPDoPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid.
The molecule CCCCCCCCCC\C=C(/[C@H](O)C(C)=O)C(=O)OC CCCCCCCCCC\C=C(/[C@H](O)C(C)=O)C(=O)OC is an enoate ester obtained by the formal condensation (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tridec-2-enoic acid with methanol. Isolated from Lindera aggregata, it exhibits apoptotic activity against human hepatoma hep G2 cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as enoate ester  . It is also related to or classified as ketone  . It is also related to or classified as secondary alcohol  .
The molecule COC(=O)c1ncnc2[nH]cnc12 COC(=O)c1ncnc2[nH]cnc12 is A methyl ester that is purine bearing a methoxycarbonyl substituent at position 6. It is also related to or classified as methyl ester  . It is also related to or classified as purines .
The molecule C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O is a citrate salt obtained by combining equimolar amounts of tofacitinib and citric acid. Used to treat moderately to severely active Rheumatoid Arthritis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antirheumatic drug. It contains a tofacitinib.
The molecule C1=CC(=CN=C1)C(=O)NCCO[N+](=O)[O-] is a pyrimidinecarboxamide that is nicotinamide in which one of the hydrogens attached to the carboxamide nitrogen is replaced by a 2-(nitrooxy)ethyl group. It has both nitrate-like and ATP-sensitive potassium channel activator properties, and is used for the prevention and treatment of angina pectoris. It has a role as a vasodilator agent and a potassium channel opener. It is a pyridinecarboxamide and a nitrate ester. It derives from a nicotinamide.
The molecule [H][C@@]12[C@@H](C)CCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C2=O [H][C@@]12[C@@H](C)CCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C2=O is A homodetic cyclic peptide which is a heptapeptide isolated from a marine fungus Scytalidium sp. It exhibits significant cytotoxicity against human colon carcinoma tumour cell line HCT-116. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide .
The molecule Cn1cnc2cncnc12 Cn1cnc2cncnc12 is purine bearing a methyl substituent at position 6. It is also related to or classified as purines .
The molecule CC(CCCC(C)CCCC(C)CO)CCCC(C)CC(=O)O is a hydroxy fatty acid obtained by hydroxylation of one of the two terminal methyl groups of phytanic acid. It has a role as a mammalian metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid, a methyl-branched fatty acid and a hydroxy fatty acid. It derives from a phytanic acid. It is a conjugate acid of an omega-hydroxyphytanate. It derives from a hydride of a phytane.
The molecule [H][C@@]12CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C2=O [H][C@@]12CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C2=O is A homodetic cyclic peptide which is a heptapeptide isolated from a marine fungus Scytalidium sp. It exhibits significant cytotoxicity against human colon carcinoma tumour cell line HCT-116. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide .
The molecule NC(=O)c1ncnc2[nH]cnc12 NC(=O)c1ncnc2[nH]cnc12 is an  aromatic amide that is purine bearing a carboxamido substituent at position 6.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as purines , aromatic amide .
The molecule CCS(=O)(=O)NC1=CC(=C(C=C1C(=S)N)F)N2C(=O)N(C(=N2)C(F)(F)F)C is a thiocarboxamide that is benzenecarbothioamide substituted by a fluoro, 4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl, and (ethanesulfonyl)nitrilo groups at positions 3,4 and 6, respectively. It is a herbicide used for the post-emergent control of broad-leaved weeds in corn, cereals, and sugar cane. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a sulfonamide, a member of triazoles, a thiocarboxamide and a member of monofluorobenzenes.
The molecule Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1 Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1 is A pentachlorobiphenyl in which the chlorines are located at the 3, 4, 5, 3', and 4' positions. It is also related to or classified as trichlorobenzene  . It is also related to or classified as pentachlorobiphenyl .
The molecule COC(=O)c1c(O)cc2C(=O)c3ccc(c(O)c3C(=O)c2c1C)C1(O)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc12 COC(=O)c1c(O)cc2C(=O)c3ccc(c(O)c3C(=O)c2c1C)C1(O)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc12 is A member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antimalarial . It is also related to or classified as methyl ester  .  It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as ring assembly .
The molecule OC(=O)CNC(=O)c1ncnc2[nH]cnc12 OC(=O)CNC(=O)c1ncnc2[nH]cnc12 is A purine derivative that consists of glycine having a purin-6-oyl group attached to the amino function via an amide bond. Its functional parent is glycine . It is also related to or classified as N-acylglycine  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as purines .
The molecule CC1=CC(=C(C=C1)C)N is a primary arylamine that is aniline in which the hydrogens at the 2- and 5-positions are replaced by methyl groups. It is used in the manufacture of dyes and other chemicals. It is a dimethylaniline and a primary arylamine.
The molecule C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N is 4-[4-[(6S,7R,8R)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule COC(=O)c1c(O)cc2C(=O)c3ccc(c(O)c3C(=O)c2c1C)C1(OC(=O)C(C)C)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc12 COC(=O)c1c(O)cc2C(=O)c3ccc(c(O)c3C(=O)c2c1C)C1(OC(=O)C(C)C)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc12 is A member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antimalarial . It is also related to or classified as methyl ester  .  It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as ring assembly .
The molecule OC(=O)CCCCCNC(=O)c1ncnc2[nH]cnc12 OC(=O)CCCCCNC(=O)c1ncnc2[nH]cnc12 is A purine derivative that consists of 6-aminohexanoic acid having a purin-6-oyl group attached to the amino function via an amide bond. Its functional parent is 6-aminohexanoic acid .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as purines .
The molecule CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC)O is a D-galactosyl-N-acylsphingosine in which the glycosidic bond has beta-configuration and the ceramide N-acyl group is specified as octanoyl. It is a N-acyl-beta-D-galactosylsphingosine and a C8 beta-D-glycosyl N-acylsphingosine.
The molecule CCCCC\C=C/C\C=C/CCCCCCCC(=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 CCCCC\C=C/C\C=C/CCCCCCCC(=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 an octadecadienoyl-CoA(4-) resulting from the deprotonation of phosphate and diphosphate functions of linoleoyl-CoA. It is also related to or classified as octadecadienoyl-CoA(4-)  .
The molecule CCC(C)C(=O)OC1(c2ccc3C(=O)c4cc(O)c(C(=O)OC)c(C)c4C(=O)c3c2O)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc12 CCC(C)C(=O)OC1(c2ccc3C(=O)c4cc(O)c(C(=O)OC)c(C)c4C(=O)c3c2O)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc12 is A member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antimalarial . It is also related to or classified as methyl ester  .  It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as ring assembly .
The molecule CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)O)NC(=O)C is a glycopeptidolipid consisting of L-lysine, to the N-2 of which is attached an N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetylmuramoyl moiety connected to the amino terminus of the dipeptide L-alanyl-D-isoglutamine, and to the N-6 of which is attached a stearoyl group. It has a role as an epitope. It is a N-acetyl-beta-D-glycosaminyl glycopeptide, a glycopeptidolipid and a glucosamine oligosaccharide.
The molecule C[C@H](NCCC[C@H](N)C(O)=O)C(O)=O C[C@H](NCCC[C@H](N)C(O)=O)C(O)=O is the N(5)-[(S)-1-carboxyethyl] derivative of L-ornithine. It is also related to or classified as L-ornithine derivative , non-proteinogenic alpha-amino acid .
The molecule O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC(O)=O)C(O)=O)ncnc12 O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC(O)=O)C(O)=O)ncnc12 is the N(6)-(1,2-dicarboxyethyl) derivative of adenosine 5'-monophosphate. It has the role of fundamental metabolite . Its functional parent is succinic acid . Its functional parent is adenosine 5'-monophosphate . It is a conjugate acid of N(6)-(1,2-dicarboxylatoethyl)-AMP(4-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate .
The molecule [H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)C(OC(C)=O)C(C)C)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1 [H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)C(OC(C)=O)C(C)C)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1 is Scutebarbatine L(rel). It has the role of metabolite . It is also related to or classified as diterpene lactone .
The molecule C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium brasiliense. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
The molecule CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O is conjugate base of 15-dehydro-prostaglandin E1. It has the role of human metabolite . It is also related to or classified as prostaglandin carboxylic acid anion .
The molecule [H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1 [H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1 is Scutebarbatine K(rel). It has the role of metabolite . It is also related to or classified as diterpene lactone .
The molecule CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CNC(C)=O)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CNC(C)=O)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC is A glycophytoceramide that consists of phytosphingosine having a 6-acetamido-6-deoxy-alpha-D-galactosyl attached at the O-1 position via a glycosidic linkage and a (Z)-tetracos-15-enoyl group attached to the nitrogen. It has the role of ceramide allergen . Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .
The molecule C[C@H]1[C@@H]2CC(=O)C3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C is a steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by a methyl group at position 4 and oxo groups at positions 3, 7 and 11 (the 4alpha,5alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits cytotoxic and anti-inflammatory activity. It has a role as an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a 3-oxo steroid, a 7-oxo steroid, an 11-oxo steroid, a steroid acid, a monocarboxylic acid and an ergostanoid.
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F is 1-[[(3S,9R,10S)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule S=C=N/C(/C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@](O)([C@@H](OC(=O)CC(C)C)C)[C@@H](C2)OC)C)[C@@H](O)[C@@H]([C@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@H]1COC(=O)C)=C\C S=C=N/C(/C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@](O)([C@@H](OC(=O)CC(C)C)C)[C@@H](C2)OC)C)[C@@H](O)[C@@H]([C@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@H]1COC(=O)C)=C\C is Paulomycin A2. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule C1C2CC3CC1CC(C2)C3 C1C2CC3CC1CC(C2)C3 is adamantane. It is also related to or classified as polycyclic alkane  . It is also related to or classified as adamantanes .
The molecule [H][C@]12C[C@@H](OCC)O[C@@]1([H])O[C@@]([H])(C2)[C@@]1(C)[C@H](C)C[C@H](OC(=O)c2cccnc2)[C@]2(COC(C)=O)[C@]1([H])CCC[C@]21CO1 [H][C@]12C[C@@H](OCC)O[C@@]1([H])O[C@@]([H])(C2)[C@@]1(C)[C@H](C)C[C@H](OC(=O)c2cccnc2)[C@]2(COC(C)=O)[C@]1([H])CCC[C@]21CO1 is Scutebarbatine J(rel). It has the role of metabolite . It is also related to or classified as pyridines , aromatic carboxylic acid .
The molecule NC(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)CCOCCOCCOCCOCCOCCC(N)=O NC(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)CCOCCOCCOCCOCCOCCC(N)=O is A furan having a nitro group at position 5 and a carboxamido group in turn  bearing a long-chain multifunctional N-alkyl group at position 2.  It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as polyether  . It is also related to or classified as furans , C-nitro compound .
The molecule C1[C@H]([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=CC(=O)NC3=O)O)O)O)O)O is dianion of UDP-alpha-D-xylose arising from deprotonation of both free diphosphate OH groups. It has a role as a human metabolite. It is a nucleotide-sugar oxoanion and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-alpha-D-xylose.
The molecule C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.Cl is a hydrochloride obtained by combining strychnine with one molar equivalent of hydrogen chloride. It has a role as an avicide, a cholinergic antagonist, a glycine receptor antagonist, a rodenticide and a neurotransmitter agent. It is a hydrochloride and an organoammonium salt. It contains a strychnine(1+).
The molecule COc1cc(OC)c(cc1OC)[C@@H]1[C@@H](C)C(C)=Cc2c(OC)cc(OC)c(OC)c12 COc1cc(OC)c(cc1OC)[C@@H]1[C@@H](C)C(C)=Cc2c(OC)cc(OC)c(OC)c12 is A  neolignan  that consists of 1,2-dihydronaphthalene substituted by a 2,4,5-trimethoxyphenyl group at position 1 (the 1S,2R stereoisomer), methyl groups at positions 2 and 3, and methoxy groups at positions 5, 7 and 8 respectively. It has the role of metabolite . It has the role of anti-inflammatory agent . It is also related to or classified as naphthalenes , neolignan , methoxybenzenes .
The molecule [Pr+3].CC([O-])=O.CC([O-])=O.CC([O-])=O [Pr+3].CC([O-])=O.CC([O-])=O.CC([O-])=O is A praseodymium molecular entity in which a praseodymium(3+) cation is associated with three acetate anions. Used as a heavy atom in protein crystallography experiments (multiple-wavelength anomalous dispersion, multiple isomorphous replacement). It is also related to or classified as praseodymium molecular entity , acetate salt .
The molecule C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N)O is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-asparagine. It derives from a L-tyrosine and a L-asparagine.
The molecule OCCC(O)=O OCCC(O)=O is A 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group. It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is propionic acid . It is a conjugate acid of 3-hydroxypropionate . It is also related to or classified as omega-hydroxy-short-chain fatty acid , 3-hydroxy monocarboxylic acid .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC/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,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA.
The molecule [H][C@]12C[C@H](OCC)O[C@@]1([H])O[C@@]([H])(C2)[C@@]1(C)[C@H](C)C[C@H](OC(=O)c2cccnc2)[C@]2(COC(C)=O)[C@]1([H])CCC[C@]21CO1 [H][C@]12C[C@H](OCC)O[C@@]1([H])O[C@@]([H])(C2)[C@@]1(C)[C@H](C)C[C@H](OC(=O)c2cccnc2)[C@]2(COC(C)=O)[C@]1([H])CCC[C@]21CO1 is Scutebarbatine I(rel). It has the role of metabolite . It is also related to or classified as pyridines , aromatic carboxylic acid .
The molecule [Na+].OS(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O [Na+].OS(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O is an organic salt that is the monosodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent. It has the role of buffer . It is also related to or classified as organic sodium salt .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC(=O)O)O)O is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (4R)-4-hydroxypentanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (4R)-4-hydroxypentanoic acid. It is a conjugate acid of an ascr#9(1-).
The molecule CC1=CCC[C@@H]2[C@@](C)([C@H]3CC4=C(O3)C(=O)OC4)[C@@](C)(O)[C@@H](O)[C@H](OC(=O)c3cccnc3)[C@@]12C CC1=CCC[C@@H]2[C@@](C)([C@H]3CC4=C(O3)C(=O)OC4)[C@@](C)(O)[C@@H](O)[C@H](OC(=O)c3cccnc3)[C@@]12C is scutebarbatine H. It is also related to or classified as diterpene alkaloid , diterpene lactone .
The molecule [NH4+].[NH4+].OC(=O)C(O)(CC([O-])=O)CC([O-])=O [NH4+].[NH4+].OC(=O)C(O)(CC([O-])=O)CC([O-])=O is A citrate salt in which two of the three carboxy groups are deprotonated and associated with ammonium ions as counter-cations. It has the role of buffer . It is also related to or classified as ammonium salt , citrate salt .
The molecule CCCCCCCC(CC(=O)OC(CCC(=O)[O-])[N+](C)(C)C)O is an O-acylcarnitine having 3-hydroxydecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
The molecule CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC(=C4)F)F)CC(=O)OC CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC(=C4)F)F)CC(=O)OC is 2-[(2R,4aS,12aS)-8-[[(3,5-difluorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule CC1=CCC[C@H]2[C@@]1(C)[C@@H](O)[C@H](O)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@]21C CC1=CCC[C@H]2[C@@]1(C)[C@@H](O)[C@H](O)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@]21C is A diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as diterpene alkaloid , pyridine alkaloid , oxaspiro compound , organic heterotetracyclic compound .