mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC[C@H](CC(=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)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA(4-).
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O</smiles> is A glycosylglucose consisting of alpha-L-arabinopyranose and beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is alpha-L-arabinopyranose. It is also related to or classified as glycosylglucose.
The molecule <smiles>C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C/3\\C(=O)[C@@H](NC3=O)CO)/O)C</smiles> is a member of the class of octahydronaphthalenes that is (2R,4aS,5R,6R,8aS)-2,5-dimethyl-6-[(1E)-prop-1-en-1-yl]-1,2,3,4,4a,5,6,8a-octahydronaphthalene in which the hydrogen at position 5 has been replaced by a (Z)-hydroxy[(5S)-5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]methyl group. Produced by the dual culture of Trichoderma harzianum and Catharanthus roseus callus, it exhibits significant antimicrobial activity against Gram-positive bacteria such as Staphylococcus aureus and Bacillus subtilis. It has a role as a phytotoxin and an antibacterial agent. It is a member of tetramic acids, an enol, a primary alcohol and a member of octahydronaphthalenes. It is a conjugate acid of a trichosetin(1-).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A 1-acyl-3-alpha-D-galactosyl-sn-glycerol where the 1-acyl group is specified as palmitoyl. It is also related to or classified as 1-acyl-3-alpha-D-galactosyl-sn-glycerol .
The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CC(O)C(CC(CC)C)C)O)C(=O)O</smiles> is Squalestatin U1. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)[O-]</smiles> is a singly-charged S-alkyl thiosulfate anion obtained by deprotonation of one of the two thiosulfate OH grous of thiosultap. It is a conjugate base of a thiosultap. It is a conjugate acid of a thiosultap(2-).
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=CC(=O)OC4)O)O)CC[C@H]5[C@@]3(CC[C@@H](C5)O)C=O</smiles> is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 16beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a hydride of a 5beta-cardanolide.
The molecule <smiles>C\C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]2(O)CCl)OC(=O)C(\C)=C\C)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite. Its functional parent is tiglic acid. It is also related to or classified as tertiary alcohol . It is also related to or classified as organochlorine compound .  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as carbobicyclic compound, diterpene lactone.
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)CN(C)C)C)OC)C</smiles> is N-[(5S,6R,9R)-8-[2-(dimethylamino)-1-oxoethyl]-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>CCCCC(=O)OCCC1=CC=CC=C1</smiles> is a fatty acid ester obtained by the formal condensation of 2-phenylethanol with valeric acid. It derives from a valeric acid and a 2-phenylethanol.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide comprising beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (1->4) and (1->2). It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCCCCCCCCCCCCCC\C=C\C(O)=O</smiles> is an octadec-2-enoic acid having a trans- double bond. It is also related to or classified as octadec-2-enoic acid .
The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C=O)O</smiles> is an abietane diterpenoid that is abieta-8,11,13-trien-20-al substituted by a hydroxy group at position 12. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, an aldehyde, a member of phenols and a tricyclic diterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are stearoyl and palmitoyl respectively. It is also related to or classified as 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-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-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC=CC(O)C1(O)C([O-])=O</smiles> is the conjugate base of 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC[C@H](C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. 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 organochlorine compound .  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as carbobicyclic compound, diterpene lactone.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)CO)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a linear amino tetrasaccharide consisting of a sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->3) and (1->3). It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C1C[C@H]([NH2+]C1)C(=O)N2C[C@@H](C[C@H]2C(=O)[O-])O</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Pro-Hyp. Major species at pH 7.3. It has a role as a human metabolite and a biomarker. It is a tautomer of a Pro-Hyp.
The molecule <smiles>C1=CC=C2C(=C1)C3=NC4=NC(=NC5=NC(=NC6=NC(=NC2=N3)C7=CC=CC=C76)C8=CC=CC=C85)C9=CC=CC=C94.[Cu]</smiles> is a metallophthalocyanine that is copper(2+) forming a coordination complex with phthalocyanine. It is a synthetic blue pigment which is used as a colorant in paints and dyes. It has a role as a fluorochrome. It is a metallophthalocyanine and a copper tetrapyrrole.
The molecule <smiles>[Na+].S(=O)([O-])([S-])=O.[Na+]</smiles> is an inorganic sodium salt composed of sodium and thiosulfate ions in a 2:1 ratio. It has the role of nephroprotective agent. It has the role of antifungal drug. It has the role of antidote to cyanide poisoning. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are both stearoyl. It is also related to or classified as 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol .
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC/C=C\\1/C2=CC=CC=C2C(=O)O1</smiles> is a gamma-lactone that is phthalide substituted by a butylidene group at position 3. Isolated from Ligusticum porteri, it exhibits hypoglycemic activity. It has a role as a metabolite, a hypoglycemic agent and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of 2-benzofurans and a gamma-lactone. It derives from a 2-benzofuran-1(3H)-one.
The molecule <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]2(O)CCl)OC(=O)C(\C)=C\C)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite. Its functional parent is tiglic acid. It is also related to or classified as tertiary alcohol . It is also related to or classified as organochlorine compound .  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as carbobicyclic compound, diterpene lactone.
The molecule <smiles>C1=CC(=CC=C1C(=O)O)[O-]</smiles> is the conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It derives from a benzoate. It is a conjugate base of a 4-hydroxybenzoic acid.
The molecule <smiles>C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of butaconazole and nitric acid. An antifungal agent, it is used in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It is an organic nitrate salt, an aryl sulfide, a member of imidazoles, an imidazole antifungal drug and a conazole antifungal drug. It contains a butoconazole(1+).
The molecule <smiles>C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)COCC(N[C@@H](CCCCN)C(=O)O)=O)OC(CC2=CC=C(C=C2)NC(C(F)(F)F)=O)=O)C=CC(=C1)[N+]([O-])=O</smiles> is A carboxylic ester derivative of chloroamphenicol incorporating an L-lysino group linked via a 2-oxoethyl group to the oxygen at C-3. Its functional parent is chloramphenicol. It is also related to or classified as secondary carboxamide .  It is also related to or classified as carboxylic ester .  It is also related to or classified as organochlorine compound . It is also related to or classified as trifluoroacetamide, C-nitro compound.
The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=O)C=C2)O)/C)C</smiles> is a member of the class of hydroxycoumarins that is umbelliferone in which the ring hydrogen at position 8 has been replaced by a geranyl group. It has a role as a plant metabolite. It is a hydroxycoumarin and a monoterpenoid. It derives from an umbelliferone.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO</smiles> is LSM-21369. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]2(O)CCl)OC(C)=O)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata and has been shown to exhibit neuroprotective activity. It has the role of neuroprotective agent. 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 organochlorine compound .  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as carbobicyclic compound, diterpene lactone.
The molecule <smiles>OCC(CO)OP([O-])(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of glycerol 2-phosphate. It is also related to or classified as organic sodium salt.
The molecule <smiles>C12(CCO[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)O)O)C[C@@H]4CC(C1)C[C@H](C4)C2</smiles> is A glycophytoceramide having a 4-O-(2-adamantylethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>CCC1=C(C(OC2=C1C=CC(=C2)O)(C)C)C3=CC=C(C=C3)OC</smiles> is a member of the class of chromenes that is 2H-1-benzopyran substituted by methyl groups at positions 2 and 2, an ethyl group at position 4, a hydroxy group at position 7 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene and a member of phenols.
The molecule <smiles>CC(C)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl</smiles> is a 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have R and S configuration, respectively. It is an enantiomer of a (2S,4R)-terconazole.
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)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-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]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=NC5=O)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=NC8=C7N=CNC8=O)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C(N=CN=C21)N)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)O)O</smiles> is a tRNA oligonucleotide comprised of a sequence of adenosine, inosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are palmitoyl and oleoyl respectively. It is also related to or classified as 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10R)-12-[(2S)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO</smiles> is LSM-21393. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@H]([C@H]3O)OP(OP([O-])(=O)[O-])(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as purine ribonucleotide.
The molecule <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]2(O)CCl)OC(=O)[C@@H](C)CC)C1=CC(=O)OC1</smiles> is A  diterpene lactone isolated from the whole plants of Ajuga ciliata. 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 organochlorine compound .  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as carbobicyclic compound, diterpene lactone.
The molecule <smiles>C(CS)N</smiles> is an amine that consists of an ethane skeleton substituted with a thiol group at C-1 and an amino group at C-2. It has a role as a radiation protective agent, a human metabolite and a mouse metabolite. It is an amine and a thiol. It derives from an ethylamine. It is a conjugate base of a cysteaminium.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid in which the sulfo group is linked to position 2 of the naphthalene ring. It has a role as an environmental contaminant and a xenobiotic.
The molecule <smiles>O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of chlorogenic acid; major species at pH 7.3. It has the role of plant metabolite. Its functional parent is (-)-quinate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[N+]1=CC=CC(=C1)C(=O)O</smiles> is a pyridinium ion consisting of nicotinic acid having a methyl substituent on the pyridine nitrogen. It has a role as a plant metabolite. It derives from a nicotinic acid. It is a conjugate acid of a N-methylnicotinate.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol in which the groups at the 2- and 3-positions are both oleoyl. It is also related to or classified as 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol .
The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H]1O</smiles> is the principal sulfolipid class of virulent human Mycobacterium tuberculosis strain H(37)Rv. Its functional parent is alpha,alpha-trehalose. It is a conjugate acid of sulfolipid-1(1-). It is also related to or classified as sulfoglycolipid, polyacyl alpha,alpha-trehalose derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10R)-12-[(2S)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-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-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC\C=C/CCC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H](C[C@H](OC(C)=O)C(\C)=C\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO)[C@](C)(O)CCC=C(C)C</smiles> is Cosmosporaside E, (rel)-. It has the role of metabolite. It is also related to or classified as lipopolysaccharide .
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)CNC</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2S)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4)C)O)C</smiles> is a bile acid that is 5alpha-cholan-24-oic acid carrying an oxo group at position 3 and a hydroxy group at position 7beta. It is a bile acid, a 3-oxo-5alpha-steroid, a 7beta-hydroxy steroid and a member of 5alpha-cholanic acids.
The molecule <smiles>CC1=C(C(=CC=C1)C)NC2=[NH+]CCCS2</smiles> is an organic cation that is the conjugate acid of xylazine, obtained by the protonation of the thiazine nitrogen. It is a conjugate acid of a xylazine.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol in which the groups at the 2- and 3-positions are both palmitoyl. It is also related to or classified as 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol .
The molecule <smiles>C1=C(C(=O)NC(=S)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CNCC(=O)O</smiles> is a thiouridine that is 2-thiouridine bearing an additional carboxymethylaminomethyl substituent at position 5 on the thiouracil ring. It has a role as a Mycoplasma genitalium metabolite. It is a thiouridine and a glycine derivative.
The molecule <smiles>CCCCCCCCCC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H](C[C@H](OC(C)=O)C(\C)=C\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO)[C@](C)(O)CCC=C(C)C</smiles> is Cosmosporaside D, (rel)-. It has the role of metabolite. It is also related to or classified as lipopolysaccharide .
The molecule <smiles>CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O</smiles> is a third-generation cephalosporin compound having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups. It has a role as an antibacterial drug, an EC 3.5.2.6 (beta-lactamase) inhibitor and a drug allergen. It is a cephalosporin, a member of 1,2,4-triazines, a member of 1,3-thiazoles and an oxime O-ether. It is a conjugate acid of a ceftriaxone(1-).
The molecule <smiles>COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)CO)O</smiles> is an enantiomer of secoisolariciresinol having (-)-(2R,3R)-configuration. It has a role as an antidepressant, a plant metabolite and a phytoestrogen. It is an enantiomer of a (+)-secoisolariciresinol.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are oleoyl and palmitoyl respectively. It is also related to or classified as 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)COS(=O)(=O)O)O)O)O)O)O</smiles> is a linear amino trisaccharide that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and N-acetyl-beta-D-glucosamine units connected in sequence by (1->2) and (1->3) links, respectively. It is an amino trisaccharide and an oligosaccharide sulfate.