mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C(=CN2)C(=O)O</smiles> is an indolyl carbohydrate that is indole-3-carboxylic acid in which the hydrogen at position 5 is replaced by a 6-O-malonyl-beta-D-glucosyloxy group. It has a role as a plant metabolite. It is an indolyl carbohydrate, an indolyl carboxylic acid, a dicarboxylic acid and a beta-D-glucoside. It derives from an indole-3-carboxylic acid.
The molecule <smiles>CCC1=NC=CC(=C1)C(=O)O</smiles> is a pyridinemonocarboxylic acid that is isonicotinic acid with an ethyl substituent at position 2 on the ring. It has a role as a metabolite. It derives from an isonicotinic acid.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=C2)CO</smiles> is Homoplantaginin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC(=CN=C1)C(=O)N2C(=NC(=N2)C3=CC=CO3)NCC4=CC=CS4</smiles> is [3-(2-furanyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3-pyridinyl)methanone. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>OC(=O)\C=C/C(O)=O.CCCN(C\C=C\I)C1CCc2ccc(O)cc2C1</smiles> is A maleate salt obtained by reaction of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol with one equivalent of maleic acid. This ligand has uniquely high affinity and selectivity for the D3 receptor. It has the role of dopamine agonist. It is also related to or classified as maleate salt.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C)C)OC)C</smiles> is N-[(5S,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S/1CN(C=2C=CC=CC2)C(=O)N(\C1=N/C(C)(C)C)C(C)C</smiles> is A 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one in which the C=N double bond has E configuration. It is also related to or classified as 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one .
The molecule <smiles>CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C</smiles> is an N-sulfonylurea obtained by formal condensation of [(3-methylphenyl)amino]pyridine-3-sulfonic acid with the free amino group of N-isopropylurea. It is a potent loop diuretic used for the treatment of hypertension and edema in patients with congestive heart failure. It has a role as a loop diuretic and an antihypertensive agent. It is a N-sulfonylurea, an aminopyridine and a secondary amino compound. It derives from a 4-aminopyridine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>NCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12</smiles> is Didemnidine B. It has the role of metabolite. It is also related to or classified as tryptamines.
The molecule <smiles>C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])O</smiles> is A monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 16 has been replaced by a hydroxy group. It has the role of plant metabolite. Its functional parent is strychnine.   It is also related to or classified as hemiaminal . It is also related to or classified as delta-lactam . It is also related to or classified as organic heteroheptacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-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]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc(CCN)c(OC)cc1Br</smiles> is A 2-arylethylamine compound where the aryl moiety is 4-bromo-2,5-dimethoxyphenyl. It is also related to or classified as 2-arylethylamine .
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a glycosylxylose consisting of beta-D-glucopyranose and beta-D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@H](C3=C)O)O)C)[C@@H]4CC[C@H](O4)C(C)(C)O</smiles> is a hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity. It has a role as a vitamin D receptor agonist. It is a hydroxycalciol, a member of oxolanes and a member of D3 vitamins.
The molecule <smiles>[H][C@]12C[C@]3([H])N4CC[C@@]([H])([C@@]5(O1)O[C@@]([H])([C@@H](C)[C@]35[H])[C@@]1([H])OC(=O)C(C)=C1OC)[C@@]24C[C@@H](O)CC</smiles> is (2'S)-Hydroxy-(11S,12R)-dihydrostemofoline, (rel)-. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid.
The molecule <smiles>COc1ccccc1N1CC[NH+](CCCCN2C(=O)c3ccccc3C2=O)CC1</smiles> is an organic cation obtained by selective protonation at position 1 of the piperidine ring in NAN 190. It is a conjugate acid of NAN 190. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C(C2=O)(O)O</smiles> is a member of the class of indanones that is indane-1,3-dione bearing two additional hydroxy substituents at position 2. It has a role as a colour indicator and a human metabolite. It is a member of indanones, a beta-diketone, an aromatic ketone and a ketone hydrate.
The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O</smiles> is a 7-methyl guanosine (m7G) linked via an inverted 5'-5' triphosphate bridge to an adenosine ribonucleotide; major species at pH 7.3.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2C(=O)[C@H]([C@@H]([C@H](O2)C[NH3+])O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)[NH3+]</smiles> is a quadruply-charged organic cation arising from protonation of the four amino groups of 2'-oxokanamycin A; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 2'-oxokanamycin.
The molecule <smiles>NCCCCNCCCNC(=O)C(=O)c1c[nH]c2ccccc12</smiles> is didemnidine A. It has the role of metabolite. It is also related to or classified as tryptamines.
The molecule <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@@H]1C)C)OC)C</smiles> is (4S,7R,8R)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12C[C@]3([H])N4CC[C@@]([H])([C@]5(O\C([C@@H](C)[C@]35[H])=C3OC(=O)C(C)=C/3OC)O1)[C@@]24C[C@@H](O)CC</smiles> is (2'S)-Hydroxystemofoline. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>CCCCC/C=C\\CC(=O)/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 12-dehydro-leukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-dehydro-leukotriene B4.
The molecule <smiles>COCC1=C(C(=CC=C1)C(C2=NC(=CC(=N2)OC)OC)O)NS(=O)(=O)C(F)F</smiles> is a member of the class of pyrimidines that is pyrimidine which is substituted by a [2-{[(difluoromethyl)sulfonyl]amino}-3-(methoxymethyl)phenyl](hydroxy)methyl group at position 2 and by methoxy groups at positions 4 and 6. It is a member of pyrimidines, an aromatic ether, a sulfonamide, an organofluorine pesticide and a secondary alcohol.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)NC(=O)C3=CC(=CC=C3)OC</smiles> is N-[5-[[2-(4-acetamidoanilino)-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>C1C=CC(C(C1=O)[NH3+])C(=O)[O-]</smiles> is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion. It is a tautomer of a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid.
The molecule <smiles>C1=CC(=CC=C1OC2=C(C=C(C=C2)C=NO)[N+](=O)[O-])F</smiles> is 4-(4-fluorophenoxy)-3-nitrobenzaldehyde oxime. It is also related to or classified as aldoxime .   It is also related to or classified as monofluorobenzenes . It is also related to or classified as aromatic ether, C-nitro compound.
The molecule <smiles>COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1</smiles> is an N-alkylpiperazine that consists of (2-methoxyphenyl)piperazine in which the amine hydrogen is substituted by a 4-(2-phthalimido)butyl group. It has the role of serotonergic antagonist.   It is also related to or classified as phthalimides . It is also related to or classified as N-alkylpiperazine, N-arylpiperazine.
The molecule <smiles>CCCC/C=C\\C#CC#CC(CCCCCCC(=O)O)O</smiles> is an octadecenediynoic acid that is stearic acid with a cis double bond at position 13, two triple bonds at positions 9 and 11, and a hydroxy group at C-8. It has a role as a metabolite. It is an octadecenediynoic acid and a hydroxy fatty acid. It derives from an octadecanoic acid.
The molecule <smiles>C1=C(N=C2C(=O)NC(=NC2=N1)N)C=O</smiles> is pterin carrying a formyl group at position 6. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a reactive oxygen species generator. It is a member of pterins and an aldehyde.
The molecule <smiles>CC[C@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C)N1CN(C)[C@@H](CC(C)C)C1=O</smiles> is N,N'-Methyleno-didemnin A. It has the role of metabolite. It is also related to or classified as didemnin.
The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)[O-])O)O)O)C(=O)[O-])O)O.[Na+].[Na+]</smiles> is an organic sodium salt comprising alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-) ions and sodium ions in a 2:1 ratio. It contains an alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-).
The molecule <smiles>COC(C)(C)\C=C\C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23-diene substituted by an oxo group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite. It is also related to or classified as ether . It is also related to or classified as cyclic terpene ketone, tirucallane triterpenoid.
The molecule <smiles>COC1=C(C2=C(C=C1)C3=C(C(=O)C4=C(O3)C(=C(C=C4)OC)OC)OC2)O</smiles> is a hydroxyhomoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by a hydroxy group at position 4 and methoxy groups at positions 3, 10 and 11. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a hydroxy homoflavonoid, an aromatic ether and an organic heterotetracyclic compound.
The molecule <smiles>C1=CC(=O)C=CC1=NC2=CC(=C(C(=C2)Cl)O)Cl</smiles> is a quinone imine that is indophenol substituted by chloro groups at positions 2 and 6. It has a role as a reagent and a dye. It is an organochlorine compound, a member of phenols and a quinone imine. It derives from an indophenol.
The molecule <smiles>[C@@]1([C@@H](CC(CC1)=C(C)C)C(C)=C)(C)C=C</smiles> is A sesquiterpene that is cyclohexane substituted at positions 1, 1, 2, and 4 by methyl, vinyl, isopropenyl and isopropylidene groups, respectively (the S,S stereoisomer). It has the role of volatile oil component. It has the role of plant metabolite.  It is also related to or classified as sesquiterpene . It is also related to or classified as monocyclic hydrocarbon, olefinic compound.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N</smiles> is a GDP-L-galactose having beta-configuration at the anomeric centre of the L-galactose fragment. It is a conjugate acid of a GDP-beta-L-galactose(2-).
The molecule <smiles>N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1</smiles> is letrozole. It has the role of antineoplastic agent. It has the role of EC 1.14.14.14 (aromatase) inhibitor. It is also related to or classified as nitrile . It is also related to or classified as triazoles.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6 and a methyl group at position 8. It has been isolated from Wardomyces anomalus. It has the role of antimalarial. It has the role of fungal metabolite. It is a conjugate acid of norlichexanthone(1-). It is also related to or classified as polyphenol, xanthones.
The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)OO</smiles> is a docosanoid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 17R. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)([O-])[O-])CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl.[Na+].[Na+]</smiles> is an organic sodium salt which is the disodium salt of estramustine phosphate. It contains an estramustine phosphate(2-).
The molecule <smiles>CC(C)=C[C@H]1C[C@H](CO1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23R)-21,23-epoxylanosta-7,24-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite. It is also related to or classified as oxolanes, cyclic terpene ketone, tirucallane triterpenoid.
The molecule <smiles>COC(=O)C1=C[C@@H](O)[C@H](O)[C@H](O)[C@H]1Cl</smiles> is (-)-Pericosine Do. It has the role of metabolite. It is also related to or classified as cyclitol . It is also related to or classified as methyl ester .
The molecule <smiles>C[C@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C(=C3)OC)O)O)O)OC</smiles> is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 2 and 3, a methoxy group at position 6, a hydroxy group at position 7 and a 3,4-dihydroxy-5-methoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of tetralins, a member of catechols and a member of guaiacols.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CNC</smiles> is 1-(4-fluorophenyl)-3-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 16beta-hydroxyestradiol. It is a conjugate acid of a 16-epiestriol 3-O-(beta-D-glucuronide)(1-).
The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C/C3=CC=[N+](C=C3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]4=CC=C(C=C4)/C=C\\5/N(C6=CC=CC=C6S5)C</smiles> is the cationic form of BoBo-1, a symmetrical cyanine dye. It has a role as a fluorochrome. It is a cyanine dye and an organic cation.
The molecule <smiles>S(O[C@H]1[C@H](O[C@@H]2[C@@H](NC(=O)C)C(O[C@@H]([C@@H]2O)CO)O)O[C@H]([C@@H](O)[C@@H]1O)C(O)=O)(O)(=O)=O</smiles> is an amino disaccharide consisting of 2-O-sulfo-alpha-L-idopyranuronic acid and 2-acetamido-D-galatopyranose residues joined by a (1->3) glycosidic bond. Its functional parent is N-acetyl-D-galactosamine. Its functional parent is 2-O-sulfo-alpha-L-idopyranuronic acid. It is also related to or classified as acetamides, amino disaccharide, oligosaccharide sulfate, carbohydrate acid derivative.
The molecule <smiles>CC(=O)CCCC([O-])=O</smiles> is an oxo fatty acid anion that is the conjugate base of 5-oxohexanoic acid, arising from deprotonation of the carboxy group. Its functional parent is hexanoate.  It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as 5-oxo monocarboxylic acid anion, oxo fatty acid anion.
The molecule <smiles>Nc1nc2[nH]cc(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)c2c(=O)[nH]1</smiles> is an epoxide obtained by formal epoxidation of the double bond in the cyclohexene moiety of queuine. Its functional parent is queuine. It is also related to or classified as epoxide . It is also related to or classified as pyrrolopyrimidine.
The molecule <smiles>CN(C)CCc1c[nH]c2cccc(O)c12</smiles> is A tryptamine alkaloid that is N,N-dimethyltryptamine carrying an additional hydroxy substituent at position 4. A hallucinogenic alkaloid isolated in trace amounts from Psilocybe mushrooms (also known as Teonanacatl or "magic mushrooms"). It has the role of hallucinogen. It has the role of serotonergic agonist. It has the role of drug metabolite. It has the role of fungal metabolite. It has the role of human xenobiotic metabolite. Its functional parent is N,N-dimethyltryptamine. It is also related to or classified as phenols . It is also related to or classified as tryptamine alkaloid, tertiary amino compound, hydroxyindoles.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide that consists of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-).
The molecule <smiles>CCCCCCCCNS(=O)(=O)[O-]</smiles> is an organic sulfamate oxoanion that is the conjugate base of octylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of an octylsulfamic acid.
The molecule <smiles>CCCCCCCC(=O)[C@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(C)C)C(N)=O</smiles> is majusculamide B. It has the role of metabolite. It is also related to or classified as amino acid amide.
The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O</smiles> is A CDP-sugar having abequose as the sugar component. It is a conjugate acid of CDP-abequose(2-). It is also related to or classified as CDP-sugar .
The molecule <smiles>CC(C)=C[C@@H]1C[C@H](CO1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A  tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23S)-21,23-epoxylanosta-7,24-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite. It is also related to or classified as oxolanes, cyclic terpene ketone, tirucallane triterpenoid.
The molecule <smiles>C(C(=N)C(=O)O)C(=O)O</smiles> is a succinic acid derivative having an imino group at the 2-position. It has a role as an Escherichia coli metabolite. It is a ketimine, a C4-dicarboxylic acid and an aspartic acid derivative. It derives from a succinic acid. It is a conjugate acid of an iminoaspartate and an iminoaspartate(1-).
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O</smiles> is a glucopyranose ring with a phosphate replacing the hydroxy in the hydroxymethyl group at position 6. It is a D-glucose 6-phosphate and a D-hexopyranose 6-phosphate. It derives from a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 6-phosphate(2-).
The molecule <smiles>NC(Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O</smiles> is A nitrotyrosine comprising tyrosine having a nitro group at the 3-position on the phenyl ring. It is also related to or classified as nitrotyrosine, 2-nitrophenols, non-proteinogenic alpha-amino acid, C-nitro compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CSc1nsc(SC)c1C(=O)NC(=O)NNc1ccc(F)c(Cl)c1</smiles> is A dicarboximide that consists of semicarbazide in which the formyl hydrogen is substituted by a 3,5-bis(methylthio)1,2-thiazol-4-yl group and one of the hydrogens from the NH2 function is substituted by a 3-chloro-4-fluorophenyl group. Its functional parent is semicarbazide. It is also related to or classified as dicarboximide . It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound .  It is also related to or classified as methyl sulfide . It is also related to or classified as 1,2-thiazoles.
The molecule <smiles>CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O</smiles> is a tartrate that is the hemitartrate salt of eliglustat. A ceramide glucosyltransferase inhibitor used (as its tartrate salt) for treatment of Gaucher's disease. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It contains an eliglustat(1+).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is an N-(1,2-saturated acyl)sphinganine having a tetracosanoyl group attached to the nitrogen atom. It has a role as a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a N-(1,2-saturated acyl)sphinganine and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a tetracosanoic acid.