mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)Nc1ccccc1</smiles> is A hydroxamic acid-type histone deacetylase (HDAC) inhibitor with antineoplastic activity. It has the role of antineoplastic agent. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor.  It is also related to or classified as sulfonamide . It is also related to or classified as hydroxamic acid, olefinic compound.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)NC(=NCCC[C@@H](C(=O)O)N)N)O)O)O)O)N</smiles> is a L-arginine derivative. It has a role as an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It derives from an ADP-D-ribose. It is a conjugate acid of a N(omega)-(ADP-D-ribosyl)-L-arginine(1-).
The molecule <smiles>C[C@H](C(=O)C(O)=O)c1c[nH]c2ccccc12</smiles> is the (S)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid. It is a conjugate acid of (S)-3-(indol-3-yl)-2-oxobutyrate. It is also related to or classified as 3-(indol-3-yl)-2-oxobutyric acid .
The molecule <smiles>CC(=O)C1=C(C2(C(=O)C3=C(C4=C(C=C(C=C4C=C3CC2(CC1=O)O)OC)O)O)O)[O-]</smiles> is an enolate resulting from the deprotonation of the hydroxy group of the enol moiety of TAN-1612. It is a conjugate base of a TAN-1612.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A branched mannopentaose consisting of five D-mannosyl residues linked via alpha(1->3) and alpha(1->6) glycosidic bonds. It is also related to or classified as mannopentaose.
The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@H]3CC[C@@]4([C@H]5C[C@H]([C@@]6([C@@](CC[C@@]6([C@@]5(CC=C4C3)O)O)(C(=O)C)O)C)OC(=O)/C=C/C7=CC=CC=C7)C)C)OC)O</smiles> is a steroid glycoside isolated from the roots of Cynanchum auriculatum and has been shown to exhibit cytotoxicity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a 17beta-hydroxy steroid, a cinnamate ester, a steroid ester, a deoxy oligosaccharide derivative, a methyl ketone, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
The molecule <smiles>[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3O[C@@H](Cc3cc21)C(C)=C</smiles> is A benzofuropyranochromene that is 1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene substituted at positions 6a and 9 by hydroxy groups and at position 2 by a prop-1-en-2-yl group. It has the role of phytoalexin. It has the role of antifungal agent. It has the role of anti-estrogen. It is also related to or classified as benzofuropyranochromene.
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1</smiles> is A galloyl-beta-D-glucose compound having two galloyl groups in the 1- and 6-positions. It has the role of metabolite. It is also related to or classified as galloyl beta-D-glucose, gallate ester.
The molecule <smiles>C1=CC(=C(C=C1O)O)C2=COC3=C(C2=O)C=CC(=C3)O</smiles> is a hydroxyisoflavone that is daidzein bearing an additional hydroxy substituent at position 2'. It has a role as an anti-inflammatory agent. It derives from a daidzein. It is a conjugate acid of a 2'-hydroxydaidzein(1-).
The molecule <smiles>CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccc(F)cc1</smiles> is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(4-fluorophenyl)-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has the role of opioid analgesic. It has the role of mu-opioid receptor agonist.  It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as piperidines, tertiary amino compound.
The molecule <smiles>C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)[O-].C(C(CO)(CO)[NH3+])O</smiles> is an organoammonium salt resulting from the mixture of equimolar amounts of ketorolac and tromethamine (tris). It has potent non-sedating analgesic and moderate anti-inflammatory effects. It is used in the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has a role as an analgesic, a cyclooxygenase 2 inhibitor and a cyclooxygenase 1 inhibitor. It contains a ketorolac(1-) and a member of Htris.
The molecule <smiles>C(=O)(O)CC=1N=CN(C1)C2[C@H](O)[C@H](O)[C@H](O2)COP(=O)(O)O</smiles> is [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid. It is a conjugate acid of [1-(5-phosphonatoribosyl)imidazol-4-yl]acetate(3-). It is also related to or classified as N-glycosyl compound . It is also related to or classified as imidazoles, monocarboxylic acid, ribose monophosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCC)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O</smiles> is a mycolate ester formed by esterification of keto-meromycolic acid with the 6-OH of D-glucose. It has a role as an antigen. It derives from a keto-meromycolic acid and a D-glucopyranose.
The molecule <smiles>C=1C=C2C(CCCC2(C)C)=C3C1C4=C(C(C3=O)=O)[C@H](CO4)C</smiles> is Cryptotanshinone. It has the role of anticoronaviral agent. It is also related to or classified as abietane diterpenoid.
The molecule <smiles>CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O</smiles> is a sulfonamide in which the nitrogen of 4-sulfamoylbenzoic acid is substituted with two propyl groups. It has a role as a uricosuric drug. It is a sulfonamide and a member of benzoic acids.
The molecule <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(Br)nc2c(=O)[nH]1</smiles> is an organobromine compound comprising 2'-deoxyguanosine having a bromo substituent at position 8 of the guanine ring system.  It is also related to or classified as organobromine compound . It is also related to or classified as guanosines.
The molecule <smiles>C1CN(CCN([C@H](CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)O)CC(=O)O</smiles> is a tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-nitrobenzyl group at the 2-position. It has a role as an epitope. It is an azamacrocycle, a tetracarboxylic acid and a C-nitro compound. It derives from a DOTA.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as lauroyl and arachidonoyl respectively. It is a dodecanoate ester and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine.
The molecule <smiles>C=1OC(=CC1)[C@@]2(OC(N(C2)C(C(Cl)Cl)=O)(C)C)[H]</smiles> is A 2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone that has (R)-configuration. It is also related to or classified as 2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone .
The molecule <smiles>C(CCN)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)N</smiles> is a tetrapeptide composed of L-arginine, L-lysine, L-cysteine, and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-lysine, a L-cysteine and a glycine.
The molecule <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(Cl)nc2c(=O)[nH]1</smiles> is an organochlorine compound comprising 2'-deoxyguanosine having a chloro substituent at position 8 of the guanine ring system.  It is also related to or classified as organochlorine compound . It is also related to or classified as guanosines.
The molecule <smiles>CCCC/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 a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-hexadec-11-enoyl-CoA; major species at pH 7.3. It is a conjugate base of an (11Z)-hexadec-11-enoyl-CoA.
The molecule <smiles>CCOC(=O)C1(CCC=CC1NC)C2=CC=CC=C2</smiles> is an amino acid ester that is the ethyl ester of cyclohex-3-ene-1-carboxylic acid in which the cyclohexane ring is substituted at positions 1 and 2 by phenyl and methylamino groups, respectively. It is a secondary amino compound, an ethyl ester and a beta-amino acid ester.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C2C(=C1)OC3=CC(=O)C4=C(C3=N2)C(=O)C=C(N4)C(=O)O)C(=O)CC(C(=O)O)N</smiles> is an ommochrome that consists of a pyrido[3,2-a]phenoxazine ring system bearing hydroxy, carboxy, oxo and 3-amino-3-carboxypropanoyl substituents at positions 1, 3, 5 and 11 respectively. The parent of the class of xanthommatins. It is a conjugate acid of a xanthommatin(1-).
The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@H](O[C@H]3C(O)O[C@@H](C)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O</smiles> is A linear amino tetrasaccharide comprising the unique bacterial sugar anthrose at the non-reducing end and three L-rhamnopyranose units joined by sequential (1->3)-, (1->3)- and (1->2)-linkages. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](C3=CC(=C(C=C3)O)OC)O)OC)C4=CC(=O)C5=C(C=C(C=C5O4)O)O</smiles> is a dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 9'' has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone, a dimethoxyflavone, a monosaccharide derivative and a polyphenol. It derives from a (-)-(7R,8S)-guaiacylglycerol and a 3',5'-di-O-methyltricetin.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C[C@@H]2[C@H](CC1)C(=C)CC[C@H]2C(C)C</smiles> is a sesquiterpene that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene which is substituted at positions 1, 4 and 7 respetively by isopropyl, methylene and methyl groups (the 1S,4aS,8aR-diastereoisomer). It is a sesquiterpene, a carbobicyclic compound and a member of octahydronaphthalenes.
The molecule <smiles>CO[C@H]1[C@@H](OCCNC(=O)OCc2ccccc2)O[C@H](C)[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1</smiles> is A multi-functionalised hexoside consisiting of 2-(N-benzyloxycarbonylamino)ethyl-4,6-dideoxy-alpha-D-glucoside having methyl, benzoyl and azido groups at positions 2, 3 and 4 respectively. Its functional parent is D-galactopyranose. It is also related to or classified as azide . It is also related to or classified as hexoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC(=CC=C3)S(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt having 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate as the counterion. Used in one variant of Masson's trichrome to stain collagen yellow in contrast to the red muscle, but is not in common used. It has a role as a histological dye. It contains a 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(C(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a hydroxy polyunsaturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoic acid.
The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)O)C</smiles> is a dihydroxyflavone that is chrysin substituted by a prenyl group at position 6. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin.
The molecule <smiles>CO[C@H]1[C@@H](OCCNC(=O)OCc2ccccc2)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1OC(=O)c1ccccc1</smiles> is A doubly-protected aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having a methyl substituent at C-2, a 3-hydroxy-3-methylbutanamide group at C-4, a benzoyl protecting group at C-3 and a benzyloxycarbonyl (Z)-protected aminoethyl group at C-1. Its functional parent is D-galactopyranose. It is also related to or classified as aminoglycoside.
The molecule <smiles>[123Sb]</smiles> is the stable isotope of antimony with relative atomic mass 122.904216, 42.8 atom percent natural abundance and nuclear spin 7/2. It is also related to or classified as antimony(0) . It is also related to or classified as antimony atom .
The molecule <smiles>CC1(C2CCC1(C(C2)O)C)C</smiles> is a bornane monoterpenoid that is 1,7,7-trimethylbicyclo[2.2.1]heptane substituted by a hydroxy group at position 2. It has a role as a volatile oil component and a metabolite.
The molecule <smiles>CNCCCC(=O)c1ccc(O)nc1</smiles> is the 6-hydroxy derivative of pseudooxynicotine. Its functional parent is pseudooxynicotine. It is also related to or classified as monohydroxypyridine, secondary amino compound, aromatic ketone.
The molecule <smiles>C[C@H]1[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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C</smiles> is an aminotrisaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-beta-D-glucopyranosyl and alpha-L-fucopyranosyl residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1OCCNC(=O)OCc1ccccc1</smiles> is an aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having benzyloxycarbonyl (Z)-protected aminoethyl, methyl and 3-hydroxy-3-methylbutanamido substituents at positions 1, 2 and 4, respectively. It is also related to or classified as carbamate ester, aminoglycoside.
The molecule <smiles>C([C@H](C(=O)[O-])N)[NH3+]</smiles> is the zwitterion resulting from the transfer of a proton from the carboxy group to the beta-amino group of 3-amino-D-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 3-amino-D-alanine.
The molecule <smiles>COC1=C(C(=C(C=C1C2=CC=C(C=C2)O)O)C3=CC(=C(C=C3)O)O)O</smiles> is a para-terphenyl that is 6'-O-desmethylterphenyllin substituted by a hydroxy group at position 3. Isolated from Penicillium chermesinum, it exhibits inhibitory activity against alpha-glucosidase. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a Penicillium metabolite. It is a para-terphenyl, a member of benzenediols and a member of guaiacols. It derives from a terphenyllin.
The molecule <smiles>[127I]</smiles> is the stable isotope of iodine with relative atomic mass 126.904468, 100 atom percent natural abundance and nuclear spin 5/2. It is also related to or classified as iodine atom .
The molecule <smiles>OC(COP(O)(O)=O)C(O)c1c[nH]c2ccccc12</smiles> is 1-C-(indol-3-yl)glycerol 3-phosphate. Its functional parent is glycerol. It is a conjugate acid of 1-C-(indol-3-yl)glycerol 3-phosphate(2-). It is also related to or classified as sn-glycerol 3-phosphates.
The molecule <smiles>C/C=C\\1/C[C@@]2([C@@](O2)(C(=O)OCC3=CC[N+]4([C@H]3[C@@H](CC4)OC1=O)[O-])C)CO</smiles> is a pyrrolizine alkaloid that is erucifoline in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is an epoxide, a macrocyclic lactone, an olefinic compound, an organic heteropentacyclic compound, a primary alcohol, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from an erucifoline.
The molecule <smiles>N[C@@H](CCCCNC(=O)C(F)(F)F)C(O)=O</smiles> is an N(6)-acyl-L-lysine where the N(6)-acyl group is trifluoroacetyl. It is also related to or classified as secondary carboxamide .  It is also related to or classified as N(6)-acyl-L-lysine . It is also related to or classified as trifluoroacetamide.
The molecule <smiles>CC(CO)(C1=CC=CC=C1)O</smiles> is a glycol that is cumene carrying two hydroxy substituents at positions 1 and 2 It is a glycol and a member of benzenes. It derives from a hydride of a cumene.
The molecule <smiles>C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(C4)OS(=O)(=O)[O-])C)C)OS(=O)(=O)[O-]</smiles> is a 5alpha-pregnane-3,20beta-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-pregnane-3,20beta-diol disulfate. It is a conjugate base of a 5alpha-pregnane-3,20beta-diol disulfate.
The molecule <smiles>C=1[C@H]([C@H](OC([C@@H]([C@H]([C@H](C[C@H](C(C1)=O)C)C)OC2O[C@@H](C[C@@H]([C@H]2O)N(C)C)C)C)=O)C(C)=O)C</smiles> is A macrolide that is 10-deoxymethymycin with the ethyl group at position 12 replaced with an acetonyl group. It is a natural product synthesized by Streptomyces sp. AM4900 with weak cytotoxicity against SKOV-3 and Jurkat cells. It has the role of antineoplastic agent. It has the role of bacterial metabolite. Its functional parent is 10-deoxymethymycin. It is also related to or classified as macrolide . It is also related to or classified as enone . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)CO</smiles> is laricitrin 3-glucoside. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monomethoxyflavone . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as glycosyloxyflavone . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>CC(C)(C)C(=O)OC1=C(C=C(C=C1)C(CNC)O)OC(=O)C(C)(C)C.Cl</smiles> is the hydrochloride salt of dipivefrin. It is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension. It has a role as an adrenergic agonist, a sympathomimetic agent and an antiglaucoma drug. It contains a dipivefrin(1+).
The molecule <smiles>NC(CCCCNCC(N)=O)C(O)=O</smiles> is A lysine derivative in which the N(epsilon) of the amino acid carries a carbamoylmethyl group. It is also related to or classified as lysine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative having an L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a (heptosyl)2-(KDO)2-lipid A(6-).
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=C(C(=O)O)N</smiles> is a 2,3-dehydroamino acid that is alanine which has been dehydrogenated to introduce a double bond between positions 2 and 3. It has a role as an alkylating agent, a human metabolite and a mouse metabolite. It is an enamine, an alpha,beta-unsaturated monocarboxylic acid, a non-proteinogenic alpha-amino acid and a 2,3-dehydroamino acid. It is a conjugate acid of a 2-aminoacrylate. It is a tautomer of a 2-ammonioprop-2-enoate, a 2-iminopropionic acid and a 2-iminiopropionate.
The molecule <smiles>C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=O)/C)/C)/C=C/C=C(/C=O)\\C</smiles> is an apo carotenoid diterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8- and 8'-positions. It is an enal, a dialdehyde and an apo carotenoid diterpenoid.
The molecule <smiles>CC(=O)CNCCCCC(N)C(O)=O</smiles> is A lysine derivative in which the N(epsilon) of the amino acid carries an acetonyl group. It is also related to or classified as lysine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>O.O.O.O.O.[V+2]=O.S(=O)(=O)([O-])[O-]</smiles> is A vanadyl sulfate hydrate containing five water molecules. It is also related to or classified as vanadyl sulfate hydrate.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine in which the acyl group is specified as heptadecanoyl. It has a role as a rat metabolite, a human metabolite and a biomarker. It derives from a heptadecanoic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(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</smiles> is a short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pivalic acid. It has a role as a rat metabolite and a xenobiotic metabolite. It is a short-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It derives from a pivalic acid. It is a conjugate acid of a pivaloyl-CoA(4-).
The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1OCCN</smiles> is an aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having aminoethyl, methyl and 3-hydroxy-3-methylbutanamido substituents at positions 1, 2 and 4, respectively. Its functional parent is D-galactopyranose. It is also related to or classified as aminoglycoside.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/COP(=O)([O-])[O-])/C)/C)C</smiles> is an organophosphate oxoanion that is the dianion obtained by removal of the two protons from the monophosphate group of (2E,6E)-farnesyl monophosphate. Major species at pH 7.3. It is a conjugate base of a (2E,6E)-farnesyl monophosphate.
The molecule <smiles>CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC</smiles> is a 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the sterocenters at positions 4a, 10 and 10a have S-configuration. It is a prodrug of dextrorphan and used as an antitussive drug for suppressing cough. It has a role as a NMDA receptor antagonist, a neurotoxin, a xenobiotic, an environmental contaminant, an antitussive, a prodrug and a oneirogen. It derives from a dextrorphan. It is an enantiomer of a levomethorphan.
The molecule <smiles>OC(=O)CNCCCCC(NC(=O)CNC(=O)c1ccccc1)C(O)=O</smiles> is A lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with hippuric acid. It is also related to or classified as lysine derivative.