mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1[C@@H](C2=C(C1(C)C)C=C(C(=C2)C(=O)CCC(=O)O)C)C(C)C</smiles> is a 4-oxo monocarboxylic acid that is a synthetic musk fragrance and hydrophobic hapten with an indane core. It has a role as a hapten and a fragrance. It is a member of indanes and a 4-oxo monocarboxylic acid. It derives from a traseolide.
The molecule <smiles>[N+](=O)([O-])[O-]</smiles> is a nitrogen oxoanion formed by loss of a proton from nitric acid. Principal species present at pH 7.3. It is a nitrogen oxoanion, a member of reactive nitrogen species and a monovalent inorganic anion. It is a conjugate base of a nitric acid.
The molecule <smiles>OC(=O)CCC/C=C\CCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is 5Z,13Z,16Z,19Z-Docosatetraenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>COC1=C(O)C=CC(\C=C\C(=O)NC2=CC=C(O)C=C2C(O)=O)=C1</smiles> is A monohydroxybenzoic acid resulting from the formal condensation of the carboxy group of ferulic acid with the amino group of 2-amino-5-hydroxybenzoic acid. It is an oat phytoalexin produced in response to pathogen attack and elicitation. It has the role of phytoalexin. It has the role of antineoplastic agent. It has the role of apoptosis inducer. Its functional parent is trans-ferulic acid. It is a conjugate acid of avenanthramide B(1-). It is also related to or classified as secondary carboxamide .     It is also related to or classified as phenols . It is also related to or classified as cinnamamides, monomethoxybenzene, monohydroxybenzoic acid, amidobenzoic acid.
The molecule <smiles>C1[C@H]([C@@H]([C@@H](C(O1)N)O)O)O</smiles> is a hexosamine that is D-lyxopyranose in which the anomeric hydroxy group has been replaced by an amino group It has a role as a plant metabolite. It derives from a D-lyxopyranose.
The molecule <smiles>C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)[C@]1(CC[C@H]2C5C[C@@](C(=O)OC5)(C(C)(C)O)O)C</smiles> is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a delta-lactone and a tirucallane triterpenoid.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A disaccharide consisting of D-glucono-1,5-lactone having a beta-D-glucosyl residue at the 4-position. Its functional parent is D-glucono-1,5-lactone. It is also related to or classified as disaccharide .
The molecule <smiles>CC/C=C/CCCCCCCCCC(=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</smiles> is tetraanion of trans-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a trans-tetradec-11-enoyl-CoA.
The molecule <smiles>C1[C@@H]([C@H]([C@@H](OC1(C(=O)[O-])O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O</smiles> is a member of N-acylneuraminates. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a N-glycoloylneuraminic acid.
The molecule <smiles>CN1CCC(CC1)OC(c1ccccc1)c1ccccc1</smiles> is A member of the class of  piperidines that is the benzhydryl ether derivative of 1-methyl-4-hydroxypiperidine. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It is also used as the teoclate salt (piprinhydrinate) as an ingredient in compound preparations for the symptomatic relief of coughs and the common cold. It has the role of H1-receptor antagonist. It has the role of cholinergic antagonist.  It is also related to or classified as tertiary amine . It is also related to or classified as piperidines.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CC(/C=C/C=C\\CCCC(=O)O)OO</smiles> is a HPETE in which the hydroxy group is located at position 9 with the four double bonds at positions 5, 7, 11 and 14 (the 5Z,7E,11Z,14Z geoisomer). It is a conjugate acid of a 9-HPETE(1-).
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as (11Z)-icosenoyl. It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 38:2. It derives from an (11Z)-icos-11-enoic acid.
The molecule <smiles>COC1=CC=C(C[C@H](N)C(O)=O)C=C1OC</smiles> is A L-tyrosine derivative that is L-dopa in which the hydroxy groups at positions 3 and 4 of the phenyl ring are replaced by methoxy groups. Its functional parent is L-dopa. It is also related to or classified as L-tyrosine derivative, dimethoxybenzene.
The molecule <smiles>[Cr]</smiles> is A chromium group element atom that has atomic number 24. It has the role of micronutrient. It is also related to or classified as chromium group element atom, metal allergen.
The molecule <smiles>N\C(C#N)=C(/N=C/NC(CC1=CC=CC=C1)C(O)=O)\C#N</smiles> is A phenylalanine derivative that is phenylalanine in which the amino group is substituted by a [(E)-{[(Z)-2-amino-1,2-dicyanoethenyl]imino}methyl]amino group. It is a chemical intermediate for nucleotide synthesis.  It is also related to or classified as imine .   It is also related to or classified as enamine . It is also related to or classified as dinitrile . It is also related to or classified as benzenes, monocarboxylic acid, phenylalanine derivative.
The molecule <smiles>CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)/C(=C\\5/[C@H]([C@@H]([C@H](N5)C(=O)O)C)CCC(=O)O)/CC4=O)C</smiles> is a member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer). It has a role as a luciferin. It is a member of bilenes, an oxo dicarboxylic acid, an amino dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a dinoflagellate luciferin(1-).
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=C(C=C5)F</smiles> is (6S,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)(CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyisovaleric acid. It has a role as a human metabolite. It is a conjugate base of a 3-hydroxyisovaleric acid.
The molecule <smiles>C[NH2+][C@@H](CC1=CC=C(O)C(O)=C1)C([O-])=O</smiles> is N-methyl-L-dopa zwitterion. Its functional parent is L-dopa zwitterion. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C1=CC(=C(C2=C1C(=CN2)C[C@@H](C(=O)[O-])[NH3+])Cl)Cl</smiles> is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6,7-dichloro-L-tryptophan; major species at pH 7.3. It is a tautomer of a 6,7-dichloro-L-tryptophan.
The molecule <smiles>CC(=CCCC(=C)C=C)C</smiles> is a monoterpene that is octa-1,6-diene bearing methylene and methyl substituents at positions 3 and 7 respectively. It has a role as a plant metabolite, an anti-inflammatory agent, an anabolic agent, a fragrance, a flavouring agent and a volatile oil component.
The molecule <smiles>Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl</smiles> is 2,3,4,5-tetrachlorobiphenyl. It is also related to or classified as tetrachlorobenzene . It is also related to or classified as tetrachlorobiphenyl.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of arachidonic acid. It has a role as a human metabolite. It is an icosanoid anion, an icosatetraenoate and a long-chain fatty acid anion. It derives from an 11-HPETE(1-). It is a conjugate base of an arachidonic acid.
The molecule <smiles>OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid. It is a conjugate acid of 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonate(2-). It is also related to or classified as 4-(4-deoxy-D-gluc-4-enosyluronic acid)-D-galacturonic acid .
The molecule <smiles>CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2</smiles> is a tertiary amino compound that is propylamine which is substituted at position 3 by a pyridin-2-yl group and a p-chlorophenyl group and in which the hydrogens attached to the nitrogen are replaced by methyl groups. A histamine H1 antagonist, it is used to relieve the symptoms of hay fever, rhinitis, urticaria, and asthma. It has a role as a H1-receptor antagonist, an antipruritic drug, a histamine antagonist, a serotonin uptake inhibitor, an antidepressant and an anti-allergic agent. It is a tertiary amino compound, a member of monochlorobenzenes and a member of pyridines.
The molecule <smiles>C/C=C/1\\CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O</smiles> is a pyrrolizine alkaloid that is 13,19-didehydrosenecionane carrying a hydroxy substituent at position 12 and two oxo substituents at positions 11 and 16. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, a pyrrolizine alkaloid and a tertiary alcohol.
The molecule <smiles>NC1=C(N=CN1C(CC1=CC=CC=C1)C(O)=O)C(=N)C#N</smiles> is an aminoimidazole that is 1H-imidazole substituted by 1-carboxy-2-phenylethyl, cyano(imino)methyl, and amino groups at positions 1, 4 and 5, respectively. It is a chemical intermediate. It is also related to or classified as nitrile .   It is also related to or classified as imine . It is also related to or classified as aminoimidazole, benzenes, monocarboxylic acid, phenylalanine derivative, aromatic amine.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@H]5[C@@H]([C@H](O[C@@H]([C@H]5O)OCCCCCN)CO)O)CO)CO)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a hexasaccharide derivative consisting of an alpha-D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries at O-3 an beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-D-glucosyl-(1->4)]-N-acetyl-beta-D-galactosaminyl branched pentasaccharide unit.
The molecule <smiles>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)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino decasaccharide consisting of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl trisaccharide branch and to the reducing end N-acetyl-beta-D-glucosamine residue of which is (1->6)-linked an alpha-L-fucose residue. When it is the N-glycan content of the tumour necrosis factor (TNF) alpha blocker adalimumab, the two terminal galactose residues may be either absent or alternatively the linkage to the GlcNAc residues may be (1->3), while the fucose residue may be absent. It has a role as an epitope. It is an amino decasaccharide, a glucosamine oligosaccharide and a N-glycan derivative.
The molecule <smiles>CCCCN(CCCCO)N=O</smiles> is a nitrosamine that has butyl and 4-hydroxybutyl substituents. In mice, it causes high-grade, invasive cancers in the urinary bladder, but not in any other tissues. It has a role as a carcinogenic agent. It is a nitrosamine and a primary alcohol.
The molecule <smiles>COP(=O)(OC)OC</smiles> is A trialkyl phosphate that is the trimethyl ester of phosphoric acid. It has the role of NMR chemical shift reference compound. It has the role of insect attractant. It is also related to or classified as trialkyl phosphate.
The molecule <smiles>O1C([C@H](OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)[C@H](OC(=O)/C=C\C3=CC=C(O)C=C3)[C@@H]1OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC=C(O)C=C6)C</smiles> is Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>S(O)(O)(=O)=O.O1[C@]2([C@@](O[C@H](O[C@H]3O[C@@H]([C@@H](N)[C@H](O)[C@H]3O)CO)[C@@H](NC)[C@H]2O)(C[C@@H](N)[C@H]1O[C@@H]4[C@@H](N)C[C@@H](N)[C@H](O)[C@H]4O)[H])[H]</smiles> is Apramycin sulfate. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C(C(=O)NP(O)(=O)O)C[C@@H](C(=O)O)N</smiles> is an L-glutamine derivative in which one of the side-chain amide hydrogens of L-glutamine has been replaced by a phospho group. It is also related to or classified as L-glutamine derivative, organic phosphoramidate.
The molecule <smiles>COC1=CC(=CC(=C1OC)O)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O</smiles> is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3' and methoxy groups at positions 6, 4' and 5' respectively. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 4'-methoxyisoflavones. It derives from an isoflavone.
The molecule <smiles>[H]O[Cr](=O)(=O)O[Cr]([O-])(=O)=O</smiles> is A monovalent inorganic anion obtained by deprotonation of one of the two OH groups in dichromic acid. It is a conjugate acid of dichromate(2-). It is also related to or classified as chromium oxoanion, monovalent inorganic anion.
The molecule <smiles>CCCCCCCCCCCCN1C[C@H](OC[C@@H]1C)C</smiles> is a 4-dodecyl-2,5-dimethylmorpholine in which the stereocentre adjacent to the oxygen has R configuration, whilst that adjacent to the nitrogen has S configuration. It is an enantiomer of a (2S,5R)-4-dodecyl-2,5-dimethylmorpholine.
The molecule <smiles>O1C(C1C(O)C=2C=3N(C4=C(C(=O)C3C(O)=CC2OC)C=CC(O)=C4OC)C)(C)C</smiles> is Margrapine A. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O</smiles> is a steroid lactone of Chan su (toad venom), a Chinese medicine obtained from the skin venom gland of toads. A specific Na/K-ATPase protein inhibitor, it is used as a cardiotonic and central nervous system (CNS) respiratory agent, an analgesic and anesthetic, and as a remedy for ulcers. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a steroid lactone and an epoxy steroid. It derives from a bufanolide.
The molecule <smiles>C(=O)([C@@H](N)CCC(=O)N[C@@H](C[C@]1(C(=C)C1)[H])C(O)=O)O</smiles> is an L-glutamyl amino acid that is (2S,4S)-hypoglycin A in which the amino group has been acylated by the gamma-carboxy group of L-glutamic acid. It has the role of phytotoxin. It has the role of plant metabolite. Its functional parent is (2S,4S)-hypoglycin A. It is also related to or classified as 5-L-glutamyl amino acid . It is also related to or classified as cyclopropanes, olefinic compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCC/C=C\\C/C=C\\CCCCC</smiles> is a galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having two (7Z,10Z)-hexadecadienoyl as the acyl groups and a beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity. It has a role as a Daphnia pulex metabolite and an antineoplastic agent. It is a monosaccharide derivative and a beta-D-galactopyranosyl diglyceride.
The molecule <smiles>C/C/1=C\\CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)C(C)(C)O)/C</smiles> is a cembrane diterpenoid obtained by regio- and stereoselective hydration of the exocyclic double bond of cembrene C. It has a role as a bacterial metabolite and a coral metabolite. It is a macrocycle, a cembrane diterpenoid, a tertiary alcohol and an olefinic compound. It derives from a cembrene C.
The molecule <smiles>S1(=O)(=O)[C@H](\C=C/2\[C@]3([C@@]([C@](CC3)([C@H](C)/C=C/[C@@H](C(C)C)C)[H])(CCC2)C)[H])C4=C(C1)CC[C@H](O)C4</smiles> is (6R)-vitamin D2 6,19-sulfur dioxide adduct / (6R)-ergocalciferol 6,19-sulfur dioxide adduct. It is also related to or classified as vitamin D.
The molecule <smiles>[H][C@@]12CCC3=C(CC=C(C3)C(C)C)[C@]1(CCCC2(C)C)C=O</smiles> is an abietane diterpenoid that is miltiradiene which carries a formyl group at position 20. It is a metabolite of miltiradiene. It has the role of plant metabolite. Its functional parent is miltiradiene. It is also related to or classified as abietane diterpenoid, carbotricyclic compound, tricyclic diterpenoid.
The molecule <smiles>CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=CC(=C(C(=C3C2=O)[O-])[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[O-]</smiles> is the beta configuration has been determined in Fiecchi et al (1981) J. Org. Chem. DOI:10.1021/jo00320a061. for kermesic acid
The molecule <smiles>CCC(=O)N1[C@H]([C@H](C12CN(C2)CCC(F)(F)F)C3=CC=C(C=C3)C=CC)CO</smiles> is LSM-41161. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1</smiles> is A tertiary alcohol that is butan-1-ol substituted by two phenyl groups at position 1 and a piperidin-1-yl group at position 4. It has the role of antiemetic.   It is also related to or classified as tertiary alcohol . It is also related to or classified as benzenes, piperidines.
The molecule <smiles>C(=O)([C@@H](N)CCC(=O)N[C@@H](C[C@@H]1C(=C)C1)C(O)=O)O</smiles> is A 5-L-glutamyl amino acid resulting from the formal condensation of the amino group of (2S,4R)-hypoglycin A with the gamma-carboxy group of L-glutamic acid. It has the role of phytotoxin. It has the role of plant metabolite. Its functional parent is (2S,4R)-hypoglycin A. It is also related to or classified as 5-L-glutamyl amino acid . It is also related to or classified as cyclopropanes, olefinic compound.
The molecule <smiles>C[C@H]1C(=O)[C@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is dianion of dTDP-4-dehydro-6-deoxy-L-mannose arising from deprotonation of both free OH groups of the diphosphate. It has a role as a human metabolite. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-L-mannose.
The molecule <smiles>CC1=C(C=CC(=C1)O)[N+](=O)[O-]</smiles> is a C-nitro compound in which the nitro group is attached at C-4 of m-cresol. It derives from a m-cresol.
The molecule <smiles>C[NH+]1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)OC</smiles> is an organic cation that is the conjugate acid of laudanine, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a laudanine.
The molecule <smiles>[C@]12(CC[C@@H](C)C[C@]1(C=C([C@H]([C@H]2/C(/O)=C/3\C=C(NC3=O)CC(C)C)/C(=C/C)/C)C)C)[H]</smiles> is 3-{[(1S,2R,4aR,6R,8aS)-2-(but-2-en-2-yl)-3,4a,6-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl](hydroxy)methylidene}-5-(2-methylpropyl)-2,3-dihydro-1H-pyrrol-2-one. Its functional parent is myceliothermophin E.  It is also related to or classified as polyketide . It is also related to or classified as hexahydronaphthalenes.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite and a rat metabolite. It derives from a (15Z)-tetracosenoic acid.
The molecule <smiles>C[C@@H](CCCC=C(C)C)\C=[N+]1\NC(N)=[S][Ni--]11[S]=C(N)N\[N+]1=C\[C@@H](C)CCCC=C(C)C</smiles> is A nickel coordination entity that is (S)-citronellalthiosemicarbazonate complexed with nickel in a 2:1 ratio. It induces apoptosis and exhibits anticancer properties. It has the role of antineoplastic agent. It has the role of apoptosis inducer. Its functional parent is (S)-citronellalthiosemicarbazonate. It is also related to or classified as nickel coordination entity.
The molecule <smiles>C(=O)([C@@H](N)CCC(=O)N[C@@H](CC1(C(=C)C1)[H])C(O)=O)O</smiles> is A diastereoisometic mixture containing (2S,4R)- and (2S,4S)-hypoglycin B. A metabolite of hypoglycin A found in unripe ackee fruit. It has the role of phytotoxin. It has the role of plant metabolite. It is also related to or classified as diastereoisomeric mixture.
The molecule <smiles>CCCCCCC(C)(C)C1=CC=C(C2CC(O)CCC2CCCO)C(O)=C1</smiles> is A member of the class of phenols that is phenol substituted by 5-hydroxy-2-(3-hydroxypropyl)cyclohexyl and 2-methyloctan-2-yl groups at positions 2 and 5, respectively. It is also related to or classified as primary alcohol .  It is also related to or classified as phenols . It is also related to or classified as cyclohexanols.
The molecule <smiles>[Ti-2]12(CC(C(C1)=O)C)(CC(C(C2)C)=O)(O)O.[NH4+].[NH4+]</smiles> is A bisammonium salt of a titanium coordination entity in which the titanium central atom is coordinated to two 2-methyl-3-oxobutane-1,4-diyl bidentate ligands and two hydroxy groups. It is also related to or classified as ammonium salt, titanium coordination entity.
The molecule <smiles>C/C/1=C\\[C@@H](C2C(C/C(=C/CC1)/C)OC(=O)C2=C)O</smiles> is a germacranolide derived from laurenobiolide by deacetylation. It has a role as an allergen and a metabolite. It derives from a laurenobiolide.
The molecule <smiles>C[C@H]([C@H]([NH3+])C([O-])=O)c1ccccc1</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of (2S,3S)-beta-methylphenylalanine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>O1OC(CC1C(OO)/C=C/C(OO)CCCCC)/C=C/C=C/CCCC(OC)=O</smiles> is Methyl 9,11-epidioxy-12,15-dihydroperoxy-5,7,13-eicosatrienoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C([C@]1(CC2=CC=C(C(=C2C[NH2+]1)O)O)[H])([O-])=O</smiles> is (3R)-7,8-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate. It is also related to or classified as isoquinoline . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)[O-])OC)O</smiles> is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',5-dihydroxy-3,4',7-trimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3',5-dihydroxy-3,4',7-trimethoxyflavone.
The molecule <smiles>O1C(OC2=CC(CCC3=C(O)C=CC(O)=C3)=CC(OC)=C2)C(O)C(O)C(O)C1C(O)=O</smiles> is 6-{3-[2-(2,5-dihydroxyphenyl)ethyl]-5-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>Clc1ccc(cc1)-c1ccc(Cl)c(Cl)c1Cl</smiles> is A tetrachlorobiphenyl in which the chlorines are positions at positions 2, 3, 4, and 4'. It is also related to or classified as trichlorobenzene . It is also related to or classified as tetrachlorobiphenyl, monochlorobenzenes.
The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-41164. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.