anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)C[NH+]2C [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)C[NH+]2C is an ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine A; major species at pH 7.3. It is a conjugate acid of fumigaclavine A . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule CCCCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)[C@@H](C)CC)c(O)c12 CCCCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)[C@@H](C)CC)c(O)c12 is Mammea C/AB, (-)-. It has the role of metabolite . It is also related to or classified as hydroxycoumarin .
The molecule CC(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N is a dipeptide formed from L-valine and L-asparagine residues. It has a role as a metabolite. It derives from a L-valine and a L-asparagine.
The molecule OCCN1CCOCC1 OCCN1CCOCC1 is A primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a morpholin-4-yl group. It is also related to or classified as primary alcohol  . It is also related to or classified as morpholines , tertiary amino compound .
The molecule CCCCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)CC(C)C)c(O)c12 CCCCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)CC(C)C)c(O)c12 is Mammea C/AA. It has the role of metabolite . It is also related to or classified as hydroxycoumarin .
The molecule [C@@]123C4[C@@]([C@]5(C[C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6O)[H])[H])[H])OC)O)([C@@H]([C@@]2([C@](CC[C@@H]3O)(COC)CN4CC)[H])OC)[H] [C@@]123C4[C@@]([C@]5(C[C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6O)[H])[H])[H])OC)O)([C@@H]([C@@]2([C@](CC[C@@H]3O)(COC)CN4CC)[H])OC)[H] is A diterpene alkaloid with formula C24H39NO6 that is isolated from several Aconitum species. 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 secondary alcohol  .   It is also related to or classified as polyether  . It is also related to or classified as diterpene alkaloid , triol , bridged compound , organic heteropolycyclic compound , tertiary amino compound .
The molecule ClC1=CC=C(C2=CC(=CC=C2)C(OCC)=O)C=C1 ClC1=CC=C(C2=CC(=CC=C2)C(OCC)=O)C=C1 is Ethyl 4'-chloro-3-biphenylcarboxylate.  It is also related to or classified as organochlorine compound  . It is also related to or classified as biphenyls .
The molecule C/C(=C/CNC1=C2C(=NC=N1)N(C=N2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO is an N-glycosylzeatin that is cis-zeatin having an alpha-D-glucopyranosyl residue attached at position N-9. It is a N-glycosylzeatin and a glucosyl-N(6)-isopentenyladenine.
The molecule Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]3[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]3n3cnc4c(N)ncnc34)O[C@H]2n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]3[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]3n3cnc4c(N)ncnc34)O[C@H]2n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O is an oligonucleotide comprised of three adenosine residues linked 2'->5' and with a triphosphate group at the 5' terminus. It has the role of protein synthesis inhibitor . It is also related to or classified as oligonucleotide  .
The molecule O=C(NCC(O)=O)C=1C(N)=CC=CC1 O=C(NCC(O)=O)C=1C(N)=CC=CC1 is 2-Aminohippuric acid. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .
The molecule CCCC[C@H](O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12 CCCC[C@H](O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12 is Mammea F/BA, (-)-. It has the role of metabolite . It is also related to or classified as hydroxycoumarin .
The molecule C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)[O-])O)[C@@H]([C@@H](CO)O)O)O)O is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy group of 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid It has a role as a bacterial metabolite. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid.
The molecule C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O.O.Cl.[Cl-] is a hydrochloride that is the monohydrate of the dihydrochloride salt of cefepime. It has a role as an antibacterial drug. It is a hydrochloride, a hydrate and a cephalosporin. It contains a cefepime(1+).
The molecule O[C@H]1C[C@H](N=C(C1)C([O-])=O)C([O-])=O O[C@H]1C[C@H](N=C(C1)C([O-])=O)C([O-])=O is the dicarboxylic acid dianion formed from (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid by proton loss from both carboxy groups; major species present at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .
The molecule CCCC[C@H](O)c1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(O)c(CC=C(C)C)c(O)c12 CCCC[C@H](O)c1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(O)c(CC=C(C)C)c(O)c12 is Mammea F/BB, (-)-. It has the role of metabolite . It is also related to or classified as hydroxycoumarin .
The molecule CC[C@H]1CCCCCC[C@@H]([C@H](C(=O)NCCC1)C)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)NC)O is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, a methyl group at position 3 and a 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,11S stereoisomer). It is isolated from the fermentation broth of Nonomuraea turkmeniaca MA7364 and exhibits anthelminthic activity. It has a role as a metabolite and an anthelminthic drug. It is a lactam, a macrocycle and an aminoglycoside. It derives from a fluvirucin A1.
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O is A UDP-N-acetyl-D-galactosamine(2-) in which the anomeric centre of the galactosamine moiety has alpha-configuration; major species at pH 7.3. It is also related to or classified as UDP-monosaccharide(2-)  . It is also related to or classified as UDP-N-acetyl-D-galactosamine(2-)  .
The molecule Oc1ccc(c(O)c1)-c1oc2cc(O)cc(O)c2c(=O)c1O Oc1ccc(c(O)c1)-c1oc2cc(O)cc(O)c2c(=O)c1O is A pentahydroxyflavone that is 7-hydroxyflavonol bearing three additional hydroxy substituents at positions 2' 4' and 5. It has the role of antioxidant . It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antihypertensive agent . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of angiogenesis modulating agent . It has the role of hepatoprotective agent . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as pentahydroxyflavone .
The molecule C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CCC(=O)C5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O is a steroid saponin that is (5alpha,6alpha,22R,25S)-6,22,26-trihydroxyfurostan-3-one in which the hydroxy group at position 6 has been converted into the beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnoside derivative, while that at position 26 has been converted to its beta-D-glucoside. Torvoside H is a natural product found in the fruit of Solanum torvum which shows antiviral activity against herpes simplex virus type 1. It has a role as a metabolite and an antiviral agent. It is a steroid saponin, a disaccharide derivative, a cyclic hemiketal, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid.
The molecule CCCCCCC(C(=O)O)[NH3+] is an alpha-amino-acid cation that is the conjugate acid of 2-aminooctanoic acid, arising from protonation of the amino group. It is a conjugate acid of a 2-aminooctanoic acid.
The molecule [O-][N+](=O)c1ncc[nH]1 [O-][N+](=O)c1ncc[nH]1 is an imidazole that is 1H-imidazole substituted at position 2 by a nitro group. It has the role of antitubercular agent . Its functional parent is 1H-imidazole . It is also related to or classified as imidazoles , C-nitro compound .
The molecule [H][C@@]1(COC(C)(C)O1)[C@@H](\C=C\c1ccc(O)cc1)c1ccc(O)cc1 [H][C@@]1(COC(C)(C)O1)[C@@H](\C=C\c1ccc(O)cc1)c1ccc(O)cc1 is Agatharesinol acetonide. It has the role of metabolite . It is also related to or classified as phenols  .
The molecule C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C is a member of the family of azadirachtins that is isolated from the neem tree (Azadirachta indica). It has a role as a hepatoprotective agent. It is an azadirachtin, an organic heterotetracyclic compound, an acetate ester, an epoxide, an enoate ester, a cyclic hemiketal, a tertiary alcohol, a secondary alcohol and a methyl ester.
The molecule C(C[N+](C)(C)C)OP(=O)(O)OC[C@H](SC(CCCCCC)=O)CSC(=O)CCCCCC C(C[N+](C)(C)C)OP(=O)(O)OC[C@H](SC(CCCCCC)=O)CSC(=O)CCCCCC is A dithiophosphatidylcholine that is sn-dithiophosphatidylcholine in which the acyl substituents at S-1 and S-2 are both heptanoyl. It is also related to or classified as dithiophosphatidylcholine .
The molecule OC=1C=C(NCC)C(=CC1O)C(=O)N OC=1C=C(NCC)C(=CC1O)C(=O)N is 2-(Ethylamino)-4,5-dihydroxybenzamide. Its functional parent is anthranilic acid . It is also related to or classified as benzamides .
The molecule C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O is A nucleotide-sugar oxoanion that is the conjugate base of UDP-N,N'-diacetylbacillosamine, having an anionic diphosphate function; major microspecies present at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule COc1cc(ccc1O)[C@@H]1C[C@@H](OC[C@H]1O)c1ccc(O)cc1 COc1cc(ccc1O)[C@@H]1C[C@@H](OC[C@H]1O)c1ccc(O)cc1 is Sequosempervirin F. It has the role of metabolite . It is also related to or classified as phenylpropanoid .
The molecule CCCCCCCC(=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-octanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-octanoyl-4'-phosphopantetheine.
The molecule CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O is A polypeptide comprising N-decanoyltryptophan, asparagine, aspartic acid, threonine, glycine, ornithine, aspartic acid, D-alanine, aspartic acid, glycine, D-serine, threo-3-methylglutamic acid and 3-anthraniloylalanine (also known as kynurinine) coupled in sequence and lactonised by condensation of the carboxylic acid group of the 3-anthraniloylalanine  with the alcohol group of the threonine residue. It has the role of calcium-dependent antibiotics . It has the role of antibacterial drug . It has the role of bacterial metabolite .   It is also related to or classified as macrolide  .  It is also related to or classified as macrocycle  . It is also related to or classified as heterodetic cyclic peptide , lipopeptide antibiotic , lipopeptide .
The molecule [C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)O)([C@@H]([C@@]2([C@](CC[C@@H]3OC)(COC)CN4C)[H])OC)[H] [C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)O)([C@@H]([C@@]2([C@](CC[C@@H]3OC)(COC)CN4C)[H])OC)[H] is A diterpene alkaloid with formula C31H43NO9 that is isolated from several Aconitum species. It has the role of xenobiotic . It has the role of phytotoxin . It has the role of plant metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  .    It is also related to or classified as polyether  . It is also related to or classified as diterpene alkaloid , triol , bridged compound , benzoate ester , organic heteropolycyclic compound , tertiary amino compound .
The molecule CCOc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O CCOc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O is an aromatic ether comprised of phenetole substituted at C-2 and C-4 by nitro groups. It is also related to or classified as aromatic ether , C-nitro compound .
The molecule [H][C@@]1(COC(C)(C)O1)[C@@H](\C=C\c1ccc(O)cc1)c1ccc(O)c(OC)c1 [H][C@@]1(COC(C)(C)O1)[C@@H](\C=C\c1ccc(O)cc1)c1ccc(O)c(OC)c1 is Sequosempervirin D. It has the role of metabolite . It is also related to or classified as phenols  .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O is a steroid glucosiduronic acid that is 2-methoxyestrone having a beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, an aromatic ether and a steroid glucosiduronic acid. It derives from a 4-methoxyestrone. It is a conjugate acid of a 4-methoxyestrone 3-O-(beta-D-glucuronide)(1-).
The molecule C1C=CC(=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 6-hydro-beta-NAD; major species at pH 7.3. It is a conjugate base of a 6-hydro-beta-NAD.
The molecule CCOc1ccccc1 CCOc1ccccc1 is an aromatic ether in which the ether oxygen is bonded to an ethyl and a phenyl group. It is also related to or classified as aromatic ether .
The molecule COc1cc(ccc1O)[C@H](\C=C\c1ccc(O)cc1)[C@H](O)CO COc1cc(ccc1O)[C@H](\C=C\c1ccc(O)cc1)[C@H](O)CO is Sequosempervirin B. It has the role of metabolite . It is also related to or classified as phenylpropanoid .
The molecule CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.C1=CC=C(C=C1)S(=O)(=O)O is the benzenesulfonate salt of amlodipine. It has a role as a vasodilator agent, a calcium channel blocker and an antihypertensive agent. It contains an amlodipine.
The molecule CC1=CC(=O)CC(C1(/C=C/C(=O)C)O)(C)C is a fenchane monoterpenoid that is substituted by methyl groups at positions 3, 5, and 5, and by both a hydroxy group and a 3-oxobut-1-en-1-yl group at position 4. It is a fenchane monoterpenoid and an enone.
The molecule Oc1c(cc([N+]([O-])=O)c2ccccc12)[N+]([O-])=O Oc1c(cc([N+]([O-])=O)c2ccccc12)[N+]([O-])=O is A naphthol in which the hydroxy substituent is at C-1 with nitro groups at C-2 and -4. It has the role of histological dye . It is also related to or classified as naphthols , C-nitro compound .
The molecule [H][C@]12CC[C@@](C)(C[C@]1(O)CC[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O)C=C [H][C@]12CC[C@@](C)(C[C@]1(O)CC[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O)C=C is 8beta-hydroxy-isopimar-15-en-19-oic acid. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C is an O-acylcarnitine having linoleoyl 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 [O-][N+](=O)c1ccccc1-c1ccccc1[N+]([O-])=O [O-][N+](=O)c1ccccc1-c1ccccc1[N+]([O-])=O is biphenyl substituted with nitro groups at the 2- and 2'-positions. It is also related to or classified as biphenyls , C-nitro compound .
The molecule [H][C@@]12CCC(=C)[C@H](\C=C\C(C)=O)[C@@]1(C)CCC[C@]2(C)C(O)=O [H][C@@]12CCC(=C)[C@H](\C=C\C(C)=O)[C@@]1(C)CCC[C@]2(C)C(O)=O is 15,16-bisnor-13-oxo-8(17),11Elabdadien-19-oic acid. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule CC1=CC(=CC(=C1N)C)O is a substituted aniline in which the aniline ring carries 4-hydroxy and 2,6-dimethyl substituents; a urinary metabolite of lidocaine. It has a role as a drug metabolite. It is a substituted aniline and a member of phenols.
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)OCC[N+](C)(C)C is an acylcholine obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of choline. It derives from an oleic acid.
The molecule S1C(\C=C\CC(OC)=O)=CC=C1 S1C(\C=C\CC(OC)=O)=CC=C1 is Methyl (3E)-4-(2-thienyl)-3-butenoate. It is also related to or classified as fatty acid methyl ester  .
The molecule CC(=O)C1=NCCC1 CC(=O)C1=NCCC1 is A pyrroline that is 1-pyrroline in which the hydrogen at position 2 is replaced by an acetyl group. It is an aroma and flavour compound present in jasmine rice and basmati rice. It is responsible for the 'popcorn' aroma in a large variety of cereal and food products. It is one of the key odourants of the crust of bread and considered to be responsible for the cracker-like odour properties. In bread, it is primarily generated during baking but amounts are influenced by ingredient composition and fermentation conditions. It has the role of metabolite . It has the role of flavouring agent . It has the role of Maillard reaction product . It is also related to or classified as pyrroline  . It is also related to or classified as acylimine , methyl ketone .
The molecule [H][C@@]12CCC(=C)[C@H](C\C=C(/C)C=O)[C@@]1(C)CCC[C@]2(C)C(O)=O [H][C@@]12CCC(=C)[C@H](C\C=C(/C)C=O)[C@@]1(C)CCC[C@]2(C)C(O)=O is 15-norlabda-8(20),12E-diene-14-carboxaldehyde-19-oic acid. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)OS(=O)(=O)[O-] is a steroid sulfate oxoanion that is the conjugate base of (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate.
The molecule C[C@@H](C(=O)NCC(=O)O)N is a dipeptide formed from L-alanyl and glycine residues. It has a role as a metabolite. It is a tautomer of an Ala-Gly zwitterion.
The molecule [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C is A polyprenyl glycosyl phosphate consisting of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactose attached at the 1-position to decaprenyl phosphate. It is a conjugate acid of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-) . It is also related to or classified as polyprenyl glycosyl phosphate .
The molecule [H][C@@]12CCC(=C)[C@H](C[C@H](O)[C@@](C)(O)C=C)[C@@]1(C)CCC[C@]2(C)C(O)=O [H][C@@]12CCC(=C)[C@H](C[C@H](O)[C@@](C)(O)C=C)[C@@]1(C)CCC[C@]2(C)C(O)=O is 12S,13S-dihydroxylabda-8(17),14-dien-19-oic acid. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N is a dipeptide composed of L-phenylalanine and L-asparagine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-asparagine.
The molecule [C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)(O)[C@@H]6OC(C7=CC=C(C=C7)OC)=O)[H])[H])OC(C)=O)[H])CC)(COC)CC[C@@H]3OC)[H] [C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)(O)[C@@H]6OC(C7=CC=C(C=C7)OC)=O)[H])[H])OC(C)=O)[H])CC)(COC)CC[C@@H]3OC)[H] is A diterpene alkaloid with formula C35H49NO10 that is isolated from several Aconitum species. It has the role of xenobiotic . It has the role of plant metabolite . It has the role of human urinary metabolite .  It is also related to or classified as tertiary alcohol  .     It is also related to or classified as polyether  . It is also related to or classified as acetate ester  . It is also related to or classified as diterpene alkaloid , aromatic ether , bridged compound , benzoate ester , organic heteropolycyclic compound , tertiary amino compound .
The molecule [O-][N+](=O)c1cccc(I)c1 [O-][N+](=O)c1cccc(I)c1 is A C-nitro compound that is nitrobenzene bearing an iodine substituent at C-3.  It is also related to or classified as organoiodine compound  . It is also related to or classified as C-nitro compound .
The molecule [H][C@@]12CCC(=C)[C@H](C[C@H](O)[C@](C)(O)C=C)[C@@]1(C)CCC[C@]2(C)C(O)=O [H][C@@]12CCC(=C)[C@H](C[C@H](O)[C@](C)(O)C=C)[C@@]1(C)CCC[C@]2(C)C(O)=O is 12S,13R-dihydroxylabda-8(17),14-dien-19-oic acid. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4C(=O)C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)[O-])O)O is an organic anion that is the conjugate base of 4-dedimethylamino-4-oxoanhydrotetracycline, obtained by deprotonation of the 2-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-de(dimethylamino)-4-oxoanhydrotetracycline.
The molecule [C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6O)[H])[H])O)[H])CC)(COC)[C@H](O)C[C@@H]3OC)[H] [C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6O)[H])[H])O)[H])CC)(COC)[C@H](O)C[C@@H]3OC)[H] is A diterpene alkaloid with formula C25H41NO9 that is isolated from several Aconitum species. It has the role of xenobiotic . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite . It has the role of human urinary metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as pentol  .  It is also related to or classified as polyether  . It is also related to or classified as diterpene alkaloid , bridged compound , organic heteropolycyclic compound , tertiary amino compound .
The molecule CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C(=O)O)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C is a cyclosporin A derivative that is cyclosporin A in which the allylic methyl group of residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been oxidised to the corresponding carboxylic acid. It has a role as a drug metabolite. It is a cyclosporin A derivative and an alpha,beta-unsaturated monocarboxylic acid. It derives from a cyclosporin A metabolite M17.