anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@@]12CCC3=C(SCCC(O)=O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O [H][C@@]12CCC3=C(SCCC(O)=O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O is A steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 4-position. Its functional parent is progesterone .    It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as monocarboxylic acid , 20-oxo steroid , steroid acid , steroid sulfide .
The molecule C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO is N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .
The molecule [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)C(=O)O)O)O)C(=O)O)O)O is a member of glucuronic acids and a glycosylglucose. It derives from a D-glucuronic acid. It is a conjugate acid of a 2-(beta-D-glucopyranosyluronate)-D-glucuronate(2-).
The molecule C([C@H](CC/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)(O)O C([C@H](CC/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)(O)O is A leukotriene that is 10,11-dihydroleukotriene B4 in which the three methyl hydrogens at position 20 have been replaced by hydroxy groups. Its functional parent is leukotriene B4 . It is a conjugate acid of 10,11-dihydro-20,20,20-trihydroxyleukotriene B4(1-) .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as leukotriene  . It is also related to or classified as hydroxy polyunsaturated fatty acid .
The molecule CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (13Z)-docosenoyl respectively. It derives from an icosanoic acid and an erucic acid.
The molecule C[C@H](CC1=CC=C(C=C1)OC)NC[C@@H](C2=CC(=C(C=C2)O)NC=O)O is an N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have R configuration. The active enantiomer of formoterol, it is administered by inhalation (generally as the tartrate salt) as a direct-acting sympathomimetic and bronchodilator for the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema). It has a role as a bronchodilator agent, an anti-asthmatic drug and a beta-adrenergic agonist. It is a conjugate base of an arformoterol(1+). It is an enantiomer of a (S,S)-formoterol.
The molecule OC[C@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O OC[C@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O is A D-sorbofuranose with an alpha-configuration at the anomeric center. It is also related to or classified as D-sorbofuranose  .
The molecule O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C(OC)=C3C(OC(=C(OC)C3=O)C4=CC=C(OC)C=C4)=CC2OC)C O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C(OC)=C3C(OC(=C(OC)C3=O)C4=CC=C(OC)C=C4)=CC2OC)C is 6-Hydroxykaempferol 3,5,7,4'-tetramethyl ether 6-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3] is a dithiocarbamate salt that is the iron(III) salt of dimethyldithiocarbamic acid. Formerly used as a fungicide. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and an iron coordination entity. It contains an iron(3+) and a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid.
The molecule OC[C@H]1O[C@@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O[C@H]2[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O[C@H]3[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H]1O OC[C@H]1O[C@@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O[C@H]2[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O[C@H]3[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H]1O is A trimeric glycoside phosphate comprising three beta-D-ribosyl-(1->1)-D-ribitol-5-phosphate repeating units that are joined to each other by phosphodiester linkages. Its functional parent is ribitol . It is also related to or classified as glycoside phosphate .
The molecule CCCC\C=C\O\C=C\C=C/CCCCCCCC([O-])=O CCCC\C=C\O\C=C\C=C/CCCCCCCC([O-])=O is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion  .
The molecule C1C2=CC(=O)OC2=CC(O1)O is a furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 4 an 6 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. Also known as neopatulin, it is a mycotoxic substance produced by Aspergillus and Penicillium species. It has a role as a mycotoxin, an antibacterial agent and a Penicillium metabolite. It is a gamma-lactone, a furopyran and a lactol.
The molecule [H][C@@]1(C[C@H](O)NC(=N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](COP(O)(O)=O)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)CCCN)=C\NC(N)=O [H][C@@]1(C[C@H](O)NC(=N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](COP(O)(O)=O)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)CCCN)=C\NC(N)=O is A derivative of viomycin having a phospho group attached to the side-chain OH group of one of the serine residues. Its functional parent is viomycin . It is also related to or classified as O-phospho peptide .
The molecule C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C is a bile acid that is lithocholic acid carrying an additional oxo substituent at position 7. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid and a 3alpha-hydroxy steroid. It derives from a lithocholic acid. It is a conjugate acid of a 7-oxolithocholate.
The molecule CC1=C(C(=O)OC1)CO is a butenolide that is furan-2(5H)-one substituted by a hydroxymethyl group at position 3 and a methyl group at position 4. Isolated from an edible mushroom Mycoleptodonoides aitchisonii, it exhibits protective activity against endoplasmic reticulum (ER) stress dependent cell death. It has a role as a metabolite and a neuroprotective agent. It is a butenolide and a primary alcohol.
The molecule C[C@H]1C=C[C@H]2CCCC[C@H]2[C@@H]1C3=CC(=C(C(=O)O3)C=O)OC is a solanapyrone, a pyrancarbaldehyde and a member of octahydronaphthalenes. It has a role as an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor.
The molecule [H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O [H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O is A polysaccharide derivative consisting of fourteen alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages. It is also related to or classified as polysaccharide derivative .
The molecule CC1(CC/C(=C\\C2=CC=C(C=C2)Cl)/C1(CN3C=NC=N3)O)C is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzylidene and geminal dimethyl substituents at positions 1, 2 and 5 respectively. It is a member of triazoles, a member of monochlorobenzenes, a member of cyclopentanols, a tertiary alcohol and an olefinic compound.
The molecule N=[N+]=[N-] N=[N+]=[N-] is hydrogen azide. It is a conjugate acid of azide anion . It is also related to or classified as nitrogen hydride .
The molecule CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCC)O is a beta-D-glucosyl-(1<->1')-N-acylhexadecasphingosine in which the ceramide N-acyl group is specified as docosanoyl. It has a role as a marine metabolite. It derives from a docosanoic acid.
The molecule CCCCCCCCC#CCCCCCCCC(=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 is an alkynic fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9-octadecynoic acid. It derives from a stearolic acid.
The molecule [H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O [H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O is an N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of five alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n  where n = 5). It is also related to or classified as amino pentasaccharide , [8)-alpha-Neu5Pr-(2->]n .
The molecule CC(C)CC(=O)OC(C1=CC=CC=C1)C2=CC(=C(C(=O)N2)C(=O)O)O is a carboxylic ester obtained by the formal condensation of the benzylic hydroxy group of 4-hydroxy-6-[hydroxy(phenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid with 3-methylbutanoic acid. It is isolated from the culture broth of Penicillium sp. SPF-32629 and acts as an inhibitor of the enzyme chymase (EC 3.4.21.39). It has a role as an antimicrobial agent, an EC 3.4.21.39 (chymase) inhibitor and a Penicillium metabolite. It is a carboxylic ester, a pyridone, a monohydroxypyridine and a monocarboxylic acid.
The molecule [H]C(=NN=C(O)C=1C=CC=C(F)C1)C2=CC(I)=C(O)C(OC)=C2 [H]C(=NN=C(O)C=1C=CC=C(F)C1)C2=CC(I)=C(O)C(OC)=C2 is endosidin 2. It has the role of inhibitor . It is also related to or classified as organic molecular entity .
The molecule CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H](CCCCO1)C)[C@H](C)CO)C CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H](CCCCO1)C)[C@H](C)CO)C is N-[(3S,9S,10R)-12-[(2R)-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]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]1[C@@H]2CCC(=C)[C@H](CC/C(=C/[C@@H]2OC1=O)/C)O is a germacrane sesquiterpenoid and a secondary alcohol. It has a role as a metabolite and an antimalarial.
The molecule COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4F COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4F is (6S,7R,8S)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-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 CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)OC)O)C is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', methoxy group at positions 4 and 6' and a prenyl group at position 3'. It is a member of chalcones, an aromatic ether and a member of resorcinols. It derives from a trans-chalcone. It is a conjugate acid of a 4-O-methylxanthohumol(1-).
The molecule C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO is N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)COC(=O)C is a hydroxycalciol that is calciol with an additional hydroxy group at position C-1 and an acetoxy group at C-18. It has a role as a metabolite. It is a hydroxycalciol, a diol and a member of D3 vitamins.
The molecule CC1CCCc2c(C)cccc12 CC1CCCc2c(C)cccc12 is A member of the class of tetralins that is tetralin which is substituted by a methyl group at position 1 and at position 5,. It is also related to or classified as ortho-fused bicyclic hydrocarbon , tetralins .
The molecule C([C@@H](C(=O)O)N)C(=O)N is an optically active form of asparagine having L-configuration. It has a role as a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a plant metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, an asparagine and a L-alpha-amino acid. It is a conjugate base of a L-asparaginium. It is a conjugate acid of a L-asparaginate. It is an enantiomer of a D-asparagine. It is a tautomer of a L-asparagine zwitterion.
The molecule [H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O [H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O is an N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of four alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 4). It is also related to or classified as amino tetrasaccharide , [8)-alpha-Neu5Pr-(2->]n .
The molecule C[C@H]([C@@H](C(=O)O)N1[C@@H](CC[C@@H](C1=O)N)O)O is a piperidone that consists of 3-hydroxybutanoic acid substituted at position 2 by a 3-amino-6-hydroxy-2-oxopiperidin1-yl group. It is a member of piperidones, an aminopiperidine, a hydroxypiperidine and a monocarboxylic acid. It derives from a butyric acid.
The molecule S([O-])([O-])=O.[NH4+].[NH4+] S([O-])([O-])=O.[NH4+].[NH4+] is Diammonium sulfite. It is also related to or classified as sulfite salt , p-block molecular entity .
The molecule C[C@@H]1CCC2=C(CC[C@@H]3[C@H]([C@H]12)C3(C)C)C is a carbotricyclic sesquiterpene obtained from several natural sources, including Australian Tea Tree oil (Melaleuca alternifolia.) It is a sesquiterpene and a carbotricyclic compound.
The molecule C/C=C\\1/C=[N+]2CCC3=C([C@@H]2C[C@@H]1/C(=C/O)/C(=O)OC)NC4=CC=CC=C34 is an indole alkaloid that is the enol tautomer of geissoschizine, which is also dehydrogenated at the 4,21-position. It derives from a geissoschizine.
The molecule C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O)O is a galactose phosphate that is 4-nitrophenyl beta-D-galactoside substituted at position 6 by a monophosphate group. It has a role as a chromogenic compound. It is a beta-D-galactoside, a galactose phosphate and a C-nitro compound. It derives from a 4-nitrophenol and a beta-D-galactose 6-phosphate.
The molecule C1=C2C(=CC(=C1Br)Br)OC3=CC(=C(C=C3O2)Br)Br is an organobromine compound that is dibenzodioxine carrying four bromo substituents at positions 2, 3, 7 and 8. It is a dibenzodioxine and an organobromine compound.
The molecule [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO [H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO is A lipid A derivative having an alpha-D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-4-O-H2PO3-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A. It is a conjugate acid of glucosyl-heptosyl-4-phosphonatoheptosyl-(KDO)2-lipid A(8-) .  It is also related to or classified as dodecanoate ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as lipid As .
The molecule CS(=O)(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br CS(=O)(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br is (6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule COC1=C(C=CC(=C1)C[C@@H](C(=O)[O-])[NH3+])O is an aromatic L-alpha-amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of 3-O-methyldopa. Major species at pH 7.3 It has a role as a human metabolite. It is a tautomer of a 3-O-methyldopa.
The molecule CC1=[NH+][C@@H]([C@H](CN1)O)C(=O)[O-] is an iminium betaine resulting from a transfer of a proton from the carboxy group to the imino group of 5-hydroxyectoine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 5-hydroxyectoine.
The molecule [C@H]1(OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O[C@@H]1CO[C@@]3(C[C@@H](O[C@]4(C(O)=O)C[C@@H](O)[C@H]([C@](O4)([C@H](O)CO)[H])O)[C@@H](O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)[C@](O3)([C@@H](CO)O)[H])C(O)=O [C@H]1(OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O[C@@H]1CO[C@@]3(C[C@@H](O[C@]4(C(O)=O)C[C@@H](O)[C@H]([C@](O4)([C@H](O)CO)[H])O)[C@@H](O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)[C@](O3)([C@@H](CO)O)[H])C(O)=O is A lipid A derivative having an alpha-D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A. It is a conjugate acid of glucosyl-(heptosyl)2-(KDO)2-lipid A(6-) .  It is also related to or classified as dodecanoate ester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as lipid As .
The molecule C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO is N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C1C[C@H]([C@H]2[C@@H]([C@@H]1CC(=O)C(=O)O)O2)O is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl group (the 1R,2S,5R,6S stereoisomer). It has a role as a bacterial metabolite. It is a 2-oxo monocarboxylic acid, an epoxide, a secondary alcohol and an oxabicycloalkane. It derives from a pyruvic acid. It is a conjugate acid of a 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvate.
The molecule C([C@H](CC/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O)(O)O C([C@H](CC/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O)(O)O is A leukotriene anion that is the conjugate base of 10,11-dihydro-20,20,20-trihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as leukotriene anion .
The molecule C[C@@]12CC[C@H]([C@]([C@H]1CCC(=C)[C@H]2CC3=C(C(=CC(=C3)Br)Br)O)(C)CCC(C(C)(C)Cl)Br)Br is a dibromophenol that is 2,4-dibromophenol substituted at position 6 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, 3-bromo-4-chloro-4-methylpentyl group, two methyl groups and a methylidene group at positions 6, 5, 5, 8a and 2 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a dibromophenol, an organochlorine compound and a carbobicyclic compound.
The molecule C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC(=CC=C5)F)O C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC(=CC=C5)F)O is (3-fluorophenyl)-[(8R,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1=NC(=C(N1C(=O)N)N)C#N is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by aminocarbonyl and cyano groups, respectively. It is an aminoimidazole, a nitrile and a primary amino compound.
The molecule C[C@H](N)C[C@@H](N)C(O)=O C[C@H](N)C[C@@H](N)C(O)=O is the (2R,4S)-diastereomer of 2,4-diaminopentanoic acid. It is a conjugate acid of (2R,4S)-2,4-diaminopentanoate . It is also related to or classified as 2,4-diaminopentanoic acid  .