mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(=O)([C@@H](N)C)NCC(=O)N[C@H](C(=O)NCC(=O)O)C</smiles> is A tetrapeptide composed of L-alanine, glycine, L-alanine, and glycine residues joined in sequence by peptide linkages. Its functional parent is glycine. Its functional parent is L-alanine. It is also related to or classified as tetrapeptide .
The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])C(=O)[O-]</smiles> is a phthalate that is the dianion obtained by the deprotonation of the carboxy groups of terephthalic acid. It is a conjugate base of a terephthalate(1-).
The molecule <smiles>C[C@H](CCC[C@H](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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C</smiles> is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (25S)-3-oxocholest-4-en-26-oyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a (2S)-2-methylacyl-CoA(4-). It is a conjugate base of a (25S)-3-oxocholest-4-en-26-oyl-CoA.
The molecule <smiles>C1=C(C(=CC(=O)C1=O)NCCCC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N</smiles> is an L-lysine derivative in which one of the amino hydrogens at N(6)-amino is substituted by a 6-[(2S)-2-amino-2-carboxyethyl]-3,4-dioxocyclohexa-1,5-dien-1-yl group. It is a L-lysine derivative, a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a member of 1,2-benzoquinones.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@H](CO)O)[C@H]([C@@H](CO)O)O)O)O)O)O</smiles> is a glycosyl alditol resulting from the formal condensation of beta-D-galactopyranose with the hydroxy group at position 3 of galactitol. It is a beta-D-galactoside and a glycosyl alditol. It derives from a galactitol.
The molecule <smiles>O=C1NC(=O)CCC1CC(O)CC(=O)/C(=C/CC)/C</smiles> is 3-[(5E)-5-methyl-4-oxo-2-hydroxy-5-octenyl]glutarimide. It is also related to or classified as enone . It is also related to or classified as beta-hydroxy ketone.
The molecule <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O)O)CO[C@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O[C@@H]9O[C@@H]([C@H]([C@@H]9O)O)CO)O)CO)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O[C@@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)O)CO</smiles> is A branched oligosaccharide comprising eleven D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl units linked to respectively the 5- and 3-positions of the arabinose residue distal from the reducing-end residue. It is also related to or classified as oligosaccharide .
The molecule <smiles>OC(CCCCC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)OO)=O</smiles> is A hydroperoxydocosapentaenoic acid that is (7Z,10Z,13Z,15E,19Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 17. An intermediate of specialised proresolving mediators. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoate. It is also related to or classified as hydroperoxydocosapentaenoic acid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol where octanoyl and oleoyl form the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and an octanoate ester. It derives from an oleic acid.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)O)N</smiles> is a dipeptide formed from L-isoleucine and glycine residues. It has a role as a metabolite. It is a tautomer of an Ile-Gly zwitterion.
The molecule <smiles>CC1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O</smiles> is nadifloxacin. It has the role of antibacterial drug. It is also related to or classified as pyridoquinoline, heteroarylpiperidine, hydroxypiperidine, quinolone antibiotic.
The molecule <smiles>O([C@H]1[C@H](O)C(O[C@@H](OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)C1O)COC(=O)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO[C@@H]6OC([C@H](OC(=O)C)C(O)[C@@H]6O)C</smiles> is Acacetin 7-(4''''-Acetylrhamnosyl)-(1->6)-glucosyl-(1->3)-(6''-acetylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O</smiles> is A member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 6 and a (2-oxo-2H-chromen-7-yl)oxy group at position 3. It has the role of antiviral agent. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is coumarin. It is also related to or classified as aromatic ether, hydroxycoumarin.
The molecule <smiles>CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C</smiles> is an epoxycarotenol derivative of lutein. It has the role of plant metabolite. Its functional parent is lutein. It is also related to or classified as epoxycarotenol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)O</smiles> is a 3-hydroxy fatty acid produced by Mycobacterium tuberculosis. It has a role as a bacterial metabolite. It is a mycolic acid, a 3-hydroxy fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a dihydroxy mycolate.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O</smiles> is A branched, long-chain saturated fatty acid composed of pentadecanoic acid having methyl substituents at the 2-, 6-, 10- and 14-positions. It has the role of human metabolite. It is a conjugate acid of pristanate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>O=C/1NCC(=O)N\C1=C/C=2N=CNC2C(C=C)(C)C</smiles> is Gartryprostatin C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO)O)CO)CO[C@H]5O[C@@H]([C@H]([C@@H]5O)O)CO[C@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O)CO[C@H]%10O[C@@H]([C@H]([C@@H]%10O[C@@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)O)CO</smiles> is A branched oligosaccharide comprising eleven D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue. It is also related to or classified as oligosaccharide .
The molecule <smiles>C1=CC(=C(C=C1Cl)O)N</smiles> is phenol carrying amino and chloro substituents at positions 2 and 5 respectively. It is part of the degradation pathway of 4-chloronitrobenzene, CHEBI:34399. It is a member of phenols, a primary amino compound and a member of monochlorobenzenes.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl derivative . It is also related to or classified as docosapentaenoate .
The molecule <smiles>C(=N)(N)N</smiles> is an aminocarboxamidine, the parent compound of the guanidines. It is a one-carbon compound, a member of guanidines and a carboxamidine. It is a conjugate base of a guanidinium.
The molecule <smiles>CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)[O-])[O-])[O-]</smiles> is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrioxamine B It has a role as a siderophore. It is a conjugate base of a desferrioxamine B.
The molecule <smiles>O=C(NCCC1=CC=C(O)C=C1)CCC2=CC(OC)=C(O)C=C2</smiles> is N-Dihydroferuloyltyramine. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)C3N([C@@H]4O[C@@H]([C@H](C4)O)CO)C(N=C(C3N)N)=O)CO)O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as N-glycosyl compound . It is also related to or classified as ring assembly, pyrimidone, aminopyrimidine.
The molecule <smiles>ClC1=C(OC)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@@H]5O[C@@H]([C@@H](OC(=O)N)[C@@H]([C@H]5O)O)CO)=O)OC(=O)C)(O4)C)C)C3)=O)C</smiles> is N-(4-O-carbamoyl-beta-D-glucopyranosyl)-N-demethylansamitocin P. It is also related to or classified as O-acyl carbohydrate, fatty acid derivative.
The molecule <smiles>COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C</smiles> is A heavily substituted carbohydrazide that is an antiretroviral drug of the protease inhibitor (PI) class used to treat infection of human immunodeficiency virus (HIV). It has the role of HIV protease inhibitor. It has the role of antiviral drug. It is also related to or classified as carbohydrazide .
The molecule <smiles>CN(C)CC(=O)O</smiles> is an N-methylglycine that is glycine carrying two N-methyl substituents. It has a role as a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a N-methyl-amino acid and a member of N-methylglycines. It is a tautomer of a N,N-dimethylglycine zwitterion.
The molecule <smiles>Nc1c(cc(c2ccccc12)S(O)(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S(O)(=O)=O</smiles> is 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid). It is a conjugate acid of 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate). It is also related to or classified as naphthalenesulfonic acid.
The molecule <smiles>O[C@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C(O)=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of galactaric acid. It has the role of human metabolite. It is a conjugate acid of galactarate(2-). It is also related to or classified as dicarboxylic acid monoanion, galactaric acid anion.
The molecule <smiles>C([C@@H](CCC[C@H](CCC[C@H](CCCC(C)C)C)C)C)(=O)O</smiles> is the (2R,6S,10S)-diastereomer of pristanic acid. It is also related to or classified as pristanic acid .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)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>C1=C(C=CC(=C1)[N+](=O)[O-])OS([O-])(=O)=O</smiles> is an aryl sulfate oxoanion resulting from the deprotonation of the sulfooxy group of 4-nitrophenyl hydrogen sulfate. The major microspecies at pH 7.3. Its functional parent is 4-nitrophenol. It is also related to or classified as aryl sulfate oxoanion .
The molecule <smiles>[O-]C(CCCCC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)OO)=O</smiles> is A hydroperoxydocosapentaenoate that is the conjugate base of 17-HPDoPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is also related to or classified as hydroperoxydocosapentaenoate.
The molecule <smiles>O=C1OC(=O)C2=C1C(O)C(C=3C(=O)OC(C3CC(C2)C(O)C(O)C/C=C/CO)=O)C(O)CCCCCC</smiles> is Ceramidastin. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC([O-])=O)[C@@H](O)C1=CC=CC=C1</smiles> is an acyl-CoA(4-) that is the pentaanion of (R,S)-[hydroxy(phenyl)methyl]succinyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxy functions. Major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin carrying two alpha-L-rhamnosyl residues at positions O-3 and O-7. It is an alpha-L-rhamnoside, a monosaccharide derivative, a polyphenol, a trihydroxyflavone and a quercetin O-glycoside. It is a conjugate acid of a quercetin 3,7-bis-O-alpha-L-rhamnoside(1-).
The molecule <smiles>CC(C)c1cc(O)c(C=O)c2C(=O)C(=O)C(C)=Cc12</smiles> is Hibiscoquinone A.  It is also related to or classified as aldehyde . It is also related to or classified as hydroxy-1,2-naphthoquinone, sesquiterpenoid.
The molecule <smiles>[H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC</smiles> is A pyridinium cation with a 3-(triethylammonio)propyl substituent at the 1-position and a 4-(dibutylamino)styryl substituent at the 4-position. It has the role of fluorochrome. It is also related to or classified as tertiary amine . It is also related to or classified as quaternary ammonium ion . It is also related to or classified as pyridinium ion.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC)O)O</smiles> is a 2-monolysocardiolipin in which all three phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a trioleoyl 2-monolysocardiolipin(2-).
The molecule <smiles>CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C)N(CC(=O)O)CC(=O)O</smiles> is a polyamino carboxylic acid, the structure of which is that of BAPTA carrying methyl substituents at C-5 and C-5'. It has a role as a chelator. It derives from a BAPTA.
The molecule <smiles>C[N+]1(C)CCCCC1C([O-])=O</smiles> is an ammonium betaine that is pipecolic acid zwitterion with methyl groups substituted for the two hydrogens at the nitrogen. It is found in in fruits, seeds, and leaves of orange, lemon, and bergamot. It has the role of plant metabolite. It is also related to or classified as ammonium betaine.
The molecule <smiles>C12=C(C(C=C(O1)CCC3=CC=CC=C3)=O)C=CC=C2</smiles> is A member of the class of chromones that is chromone which is substituted by a 2-phenylethyl group at position 2. It is found in agarwood, a fragrant resinous heartwood obtained from certain trees in the genus Aquilaria. It has the role of plant metabolite. Its functional parent is chromone. It is also related to or classified as benzenes, chromones.
The molecule <smiles>Nc1ccc2c(O)c(O)ccc2c1</smiles> is A naphthalenediol where the two hydroxy groups are located at the 1- and 2-positions together with an additional amino group at the 6-position. Its functional parent is naphthalene-1,2-diol. It is also related to or classified as naphthalenediols, aminonaphthalene.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC/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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA(4-).
The molecule <smiles>C([H])(=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> is an arabinuronic acid having D-configuration. It is also related to or classified as arabinuronic acid.
The molecule <smiles>OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O</smiles> is the (R)-enantiomer of homocitric acid. It is a conjugate acid of (2R)-homocitrate(3-). It is also related to or classified as homocitric acid .
The molecule <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@H](O)[C@@H](O)[C@H](O6)CSC)O)O)O)CO)CO[C@H]7O[C@@H]([C@H]([C@@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)O)CO</smiles> is A branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue. It is also related to or classified as octasaccharide derivative.
The molecule <smiles>CC1C23C4=C([C@@](C(=N4)/C=C\\5/C(=C(C(=N5)/C=C\\6/[C@H]([C@](C(=N6)/C=C(\\[N-]2)/[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)(C)CCC(=O)O)CC(=O)O.[Co]</smiles> is a cobalt-corrinoid heptacarboxylic acid that is produced by Salmonella typhimurium. It has a role as a bacterial metabolite. It is a metalloporphyrin and a cobalt-corrinoid heptacarboxylic acid. It is a conjugate acid of a cobalt(II)-factor IV(6-).
The molecule <smiles>OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)=O</smiles> is A hydroperoxydocosapentaenoic acid that is (4Z,7Z,10Z,13Z,15E)-docosapentaenoic acid carrying a hydroperoxy substituent at position 17S. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoate. It is also related to or classified as hydroperoxydocosapentaenoic acid.
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\\COP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate that is 1-O-phosphono-beta-D-mannopyranose in which one of the hydroxy groups of the phosphate is substituted by a [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy group.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H](C1=O)O)O)O)N</smiles> is a trihydroxycyclohexanone that is cyclohexanone having three hydroxy groups located at positions 2, 3 and 4 as well as an amino group at position 5 (the 2S,3R,4S,5R-diastereomer). It is a trihydroxycyclohexanone and a primary amino compound. It derives from a scyllo-inositol. It is a conjugate base of a 3-ammonio-2,3-dideoxy-scyllo-inosose(1+).
The molecule <smiles>CC(C)[C@H]1CC[C@@H](CC1)C(=O)N[C@H](Cc1ccccc1)C(O)=O</smiles> is an N-acyl-D-phenylalanine resulting from the formal condensation of the amino group of D-phenylalanine with the carboxy group of trans-4-isopropylcyclohexanecarboxylic acid. An orally-administered, rapidly-absorbed, short-acting insulinotropic agent, it is used for the treatment of type 2 diabetes mellitus. It has the role of hypoglycemic agent. It has the role of EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It is also related to or classified as N-acyl-D-phenylalanine .
The molecule <smiles>C1=2C[C@@H]3[C@@]4(CCC([C@H]5[C@@]4(C1=C(C(=CC2)O)O5)CCN3CC=C)=O)O.Cl</smiles> is A hydrochloride resulting from the formal reaction of equimolar amounts of naloxone and hydrogen chloride. A specific opioid antagonist, it is used to reverse the effects of opioids, both following their use of opioids during surgery and in cases of known or suspected opioid overdose. It has the role of central nervous system depressant. It has the role of mu-opioid receptor antagonist. It has the role of antidote to opioid poisoning. It is also related to or classified as hydrochloride.
The molecule <smiles>[H][C@]12C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C[C@]1(C)C(C)=CC[C@]21[H]</smiles> is A sesterterpene produced in the bacterium Streptomyces subrutilus. It has the role of bacterial metabolite.  It is also related to or classified as sesterterpene . It is also related to or classified as carbopentacyclic compound, polycyclic olefin.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OCCCCC(=O)NCCCCCO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](OCCCCC(=O)NCCCCCO[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](OCCCCC(O)=O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1OCCCCCN</smiles> is A synthetic oligosaccharide derivative in which three beta-D-Gal-(1->4)-beta-D-Glc-(1->6)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc tetrasaccharide units are linked through N-pentylpentanamide linkers, with a 5-aminopentyl spacer group attached to the GlcNAc residue within the terminal unit. Synthesised as a spacer-bridged oligosaccharide mimic of the capsular polysaccharide of Streptococcus pneumoniae serotype 14, the 5-aminopentyl spacer group affords a method of linking to the CRM197 carrier protein, a genetically detoxified form of diphtheria toxin. It has the role of mimotope. It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>CC(=O)O[C@@H]1[C@H]2C3=C(C4=C(C=C3CC[N+]2(CC5=C1C=CC(=C5OC)OC)C)OCO4)O</smiles> is a quaternary ammonium ion that is (13S,14R)-1,13-dihydroxy-N-methylcanadine in which the alcoholic hydroxy group at position 13 has been converted into the corresponding acetate ester. It derives from a (13S,14R)-1,13-dihydroxy-N-methylcanadine.
The molecule <smiles>OC1=CC=2C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)=CNC2C=C1</smiles> is N6-cis-p-Coumaroylserotonin. Its functional parent is serotonin. It is also related to or classified as carboxamide . It is also related to or classified as hydroxyindoles.
The molecule <smiles>C([C@@](CCC(=O)O)(C(=O)O)O)C(=O)O</smiles> is the (S)-enantiomer of homocitric acid. It is also related to or classified as homocitric acid .
The molecule <smiles>O=C1N[C@H](C(=O)NC1=C)CC(C)C</smiles> is Cyclo(dehydroala-L-Leu). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl derivative . It is also related to or classified as docosapentaenoate . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as polyunsaturated fatty acid anion.
The molecule <smiles>C1=CC=C(C=C1)[C@H](CC(=O)O)N</smiles> is an optically active form of 3-amino-3-phenylpropanoic acid having S-configuration. It is an enantiomer of a (R)-3-amino-3-phenylpropanoic acid. It is a tautomer of a (S)-3-ammonio-3-phenylpropanoate.
The molecule <smiles>C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl</smiles> is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a dichlorobenzene, an aromatic ether and a delta-lactam. It has a role as a H1-receptor antagonist, a serotonergic agonist, a second generation antipsychotic and a drug metabolite.