anonymous041/ChEBI-Augmented huggingface dataset:
The molecule OC1=C2NC(=O)COC2=C(CCNCCN(C2CCCCC2)C(=O)CCNCCC2=CC(Cl)=C(Cl)C=C2)C=C1 OC1=C2NC(=O)COC2=C(CCNCCN(C2CCCCC2)C(=O)CCNCCC2=CC(Cl)=C(Cl)C=C2)C=C1 is A benzoxazine that is 2H-1,4-benzoxazin-3(4H)-one substituted by a hydroxy group at position 5 and a 2-{[2-(cyclohexyl{N-[2-(3,4-dichlorophenyl)ethyl]-beta-alanyl}amino)ethyl]amino}ethyl group at position 8. It is a potent and selective inhibitor of SMYD2. It has the role of EC 2.1.1.354 ([histone H3]-lysine(4) N-trimethyltransferase) inhibitor . It has the role of antineoplastic agent . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as organic hydroxy compound , benzoxazine , secondary amino compound .
The molecule OB(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1 OB(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1 is an N-acylpyrrolidine obtained by formal condenstion of the carboxy group of L-proline and the secondary amino group of (R)-pyrrolidine-2-carboxylic acid. It has the role of EC 3.4.* (hydrolases acting on peptide bond) inhibitor . It is also related to or classified as boronic acids  . It is also related to or classified as N-acylpyrrolidine , L-proline derivative .
The molecule P(OP(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)OP(=O)(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C=6N=CN=C(N)C6N=C5)O)(=O)O)(=O)O)(=O)(O)O P(OP(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)OP(=O)(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C=6N=CN=C(N)C6N=C5)O)(=O)O)(=O)O)(=O)(O)O is A (2'->5')-dinucleotide composed of two adenosine residues with a triphosphate group at the 5' terminus. It has the role of antiviral agent . It has the role of bacterial metabolite . It is a conjugate acid of 5'-triphosphoadenylyl-(2'->5')-adenosine(5-) . It is also related to or classified as (2'->5')-dinucleotide .
The molecule C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C is a member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 have beta- and alpha- configuration respectively. It is a member of muricholic acids, a 6beta-hydroxy steroid and a 7alpha-hydroxy steroid. It is a conjugate acid of an alpha-muricholate.
The molecule CCC(C)C(=O)C(=O)[O-] is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxovaleric acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It derives from a valerate. It is a conjugate base of a 3-methyl-2-oxovaleric acid.
The molecule C(=O)(O)COC1=C(C=C(C(=C1)N2N=CC(=C(C2=O)C)C(F)(F)F)F)Cl C(=O)(O)COC1=C(C=C(C(=C1)N2N=CC(=C(C2=O)C)C(F)(F)F)F)Cl is A ring assembly that is phenoxyacetic acid in which the phenyl group has been substituted at position 2 by chlorine, position 4 by fluorine, and position 5 by a 5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1(6H)-yl group. Its esters, particularly the ethyl ester (flufenpyr-ethyl), are used as contact herbicides for the control of broad-leaved weeds. It has the role of herbicide . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as monocarboxylic acid , pyridazinone , aromatic ether , monochlorobenzenes .
The molecule 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)S(=O)(=O)C3=CC=CS3 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)S(=O)(=O)C3=CC=CS3 is N-[[(3R,9R,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]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(CC(C)(C)C)CC(C)(C)C is a branched alkane that is heptane carrying two methyl groups each at positions 2 and 6, and one methyl group at position 4.
The molecule [NH3+]CCOP([O-])([O-])=O [NH3+]CCOP([O-])([O-])=O is an organophosphate oxoanion that is the conjugate base of O-phosphoethanolamine arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule 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)S(=O)(=O)C 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)S(=O)(=O)C is N-[(3S,9R,10R)-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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule S(O)(=O)C=1C=2CC(O)C(OC2C=C(O)C1)C3=CC(O)=C(OC)C=C3 S(O)(=O)C=1C=2CC(O)C(OC2C=C(O)C1)C3=CC(O)=C(OC)C=C3 is 4'-O-Methyl-(-)-epicatechin-5-O-sulphate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule CCCCNC CCCCNC is A secondary aliphatic amine having methyl and n-butyl as the two alkyl groups. It is also related to or classified as secondary aliphatic amine  .
The molecule C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\C=C\[C@H]1[C@H](C/C=C\CC)O1 C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\C=C\[C@H]1[C@H](C/C=C\CC)O1 is A docosanoid anion that is the conjugate base of (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.   It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion , polyunsaturated fatty acid anion .
The molecule CC1(C)C2CCC1(C)C(O)C2 CC1(C)C2CCC1(C)C(O)C2 is A bornane monoterpenoid that is 1,7,7-trimethylbicyclo[2.2.1]heptane substituted by a hydroxy group at position 2. It has the role of metabolite . It has the role of volatile oil component . It is also related to or classified as bornane monoterpenoid .
The molecule CNCCCC(=O)C1=CNC(=O)C=C1 is the 6-hydroxy derivative of pseudooxynicotine. It is a monohydroxypyridine, a secondary amino compound and an aromatic ketone. It derives from a pseudooxynicotine. It is a conjugate base of a 6-hydroxypseudooxynicotinium(1+).
The molecule [H+].[H+].[Cl-].[Cl-].COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1 [H+].[H+].[Cl-].[Cl-].COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1 is quinacrine mustard dihydrochloride. It has the role of intercalator . It is also related to or classified as hydrochloride .
The molecule CC1=C(C(=C(C(=C1Cl)[O-])C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)[O-])Cl is a phenolate anion obtained by deprotonation of the two phenolic hydroxy groups at positions 2 and 6 of dihydrogeodin. It is the major species at pH 7.3. It is a conjugate base of a dihydrogeodin.
The molecule C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C([O-])=O)C)=O)OO C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C([O-])=O)C)=O)OO is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxidized N-(fatty acyl)-L-alaninate(1-)  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .
The molecule CC1=C(NC(=C1CCC(=O)[O-])CC2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)[O-])/C=C\\4/C(=C(C(=O)N4)C=C)C is a dicarboxylic acid dianion obtained by deprotonation of the two carboxy groups of bilirubin; major species at pH 7.3. It has a role as a human metabolite. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a bilirubin IXalpha.
The molecule [O-]C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F [O-]C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of flufenamic acid. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . Its functional parent is anthranilic acid . Its functional parent is (trifluoromethyl)benzene . Its functional parent is diphenylamine . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as aromatic amino-acid anion .
The molecule OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O is dianion of D-arabinitol 1-phosphate. It is also related to or classified as monosaccharide 1-phosphate(2-)  . It is also related to or classified as organophosphate oxoanion .
The molecule O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H]6O[C@]5(OC6(C)C)CC4)CC3)C)C)C=C7CC8=C(C7=C2)CC(C)(C)OC8(C)C O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H]6O[C@]5(OC6(C)C)CC4)CC3)C)C)C=C7CC8=C(C7=C2)CC(C)(C)OC8(C)C is Shearinine H. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C=12NC(NC(C1[N]C=3C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C3)C)C)=O)=O C=12NC(NC(C1[N]C=3C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C3)C)C)=O)=O is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of FMNH(.). Major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)OC)OC is the (S)-enantiomer of laudanine It derives from a (S)-norlaudanosoline. It is a conjugate base of a (S)-laudanine(1+). It is an enantiomer of a (R)-laudanine.
The molecule C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CC3=CC(=C(C=C3)O)O)O)O)O)O)O is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.
The molecule [O-]C(=O)CC=C [O-]C(=O)CC=C is A butenoate having the double bond at the 3-position. It is also related to or classified as butenoate  .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC/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 is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA.
The molecule CC(C(=O)NCC1=CC=CO1)OC(=O)C2=NSC(=C2Cl)Cl CC(C(=O)NCC1=CC=CO1)OC(=O)C2=NSC(=C2Cl)Cl is 4,5-dichloro-3-isothiazolecarboxylic acid [1-(2-furanylmethylamino)-1-oxopropan-2-yl] ester. It is also related to or classified as aromatic carboxylic acid , thiazoles .
The molecule C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O is an ellagitannin isolated from the dried flower buds of Eugenia caryophyllata. It exhibits alpha-glucosidase inhibitory activity and antiviral activity against acyclovir and phosphonoacetic acid (PAA)-resistant herpes simplex virus type 1 (HSV-1) as well as the wild-type HSV-1. It has a role as an antifungal agent, an anti-HSV-1 agent, an antineoplastic agent, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a metabolite. It is a lactone, a beta-D-glucoside, an ellagitannin and a gallate ester. It derives from a gallic acid. It is a conjugate acid of a tellimagrandin II(1-).
The molecule COC1=C(C=CC(=C1)C(=O)NN=CC2=CN(C3=CC=CC=C32)CC4=CC=CC=C4)O COC1=C(C=CC(=C1)C(=O)NN=CC2=CN(C3=CC=CC=C32)CC4=CC=CC=C4)O is 4-hydroxy-3-methoxy-N-[[1-(phenylmethyl)-3-indolyl]methylideneamino]benzamide. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=C3CC=C(C)C)C5=CC=C(OC)C=C5)C)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=C3CC=C(C)C)C5=CC=C(OC)C=C5)C)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C is Epimedin C. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)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)CCC(F)(F)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C is 4,4,4-trifluoro-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N is a tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine. It has a role as a skin lightening agent, a human metabolite, an Escherichia coli metabolite, a mouse metabolite, an antioxidant and a cofactor. It is a tripeptide, a thiol and a L-cysteine derivative. It is a conjugate acid of a glutathionate(1-).
The molecule O=C1C2=C(O)C3=C(CC[C@]([C@@H]3O[C@@H]4O[C@@H]([C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)CC6)C)[C@@H](C5)O)C)[C@H](C4)N(C)C)C)(O)CC)C(=C2C(=O)C7=C1C(O)=CC=C7O)O O=C1C2=C(O)C3=C(CC[C@]([C@@H]3O[C@@H]4O[C@@H]([C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)CC6)C)[C@@H](C5)O)C)[C@H](C4)N(C)C)C)(O)CC)C(=C2C(=O)C7=C1C(O)=CC=C7O)O is Obelmycin F. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule CCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O is a sphingoid that is C20 sphinganine bearing an additional 4R-hydroxy substituent. It derives from a C20 sphinganine. It is a conjugate base of a C20 phytosphingosine(1+).
The molecule CCCCC/C=C\\C/C=C/C=C/C=C/[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N is a leukotriene that is the 11-trans-isomer of leukotriene E4. It has a role as a metabolite. It derives from an icosa-7,9,11,14-tetraenoic acid.
The molecule CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O is A monosaccharide derivative that is the 6-O-(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoyl derivative of alpha-L-idopyranose. It has the role of epitope . Its functional parent is alpha-L-idopyranose . Its functional parent is (2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid . It is also related to or classified as monosaccharide derivative .
The molecule O=C(O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)[C@H](O)[C@@H](C)C[C@H]2C O=C(O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)[C@H](O)[C@@H](C)C[C@H]2C is Tanzawaic acid Y. It is also related to or classified as medium-chain fatty acid  .
The molecule CN1CCc2ccc(Cl)c(Cl)c2C1 CN1CCc2ccc(Cl)c(Cl)c2C1 is A 1,2,3,4-tetrahydroisoquinoline having chloro substituents at the 7- and 8-positions and a methyl substituent at the 2-position.  It is also related to or classified as organochlorine compound  . It is also related to or classified as isoquinolines .
The molecule C/C=C/C1=C(C(=CC2=C1[C@@](C(=O)O2)(C)NC(=O)/C=C/C(=O)O)O)O is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a propenyl group at position 4, hydroxy groups at positions 5 and 6, methyl group at position 3 and a [(2E)-3-carboxyprop-2-enoyl]nitrilo group at position 3. Isolated from the fermentation broth of Aspergillus fumisynnematus F746, it exhibits antibacterial activity. It has a role as an antibacterial agent, an EC 3.5.1.88 (peptide deformylase) inhibitor and an Aspergillus metabolite. It is a member of 1-benzofurans, a gamma-lactone, a polyphenol, a monocarboxylic acid and a dicarboxylic acid monoamide.
The molecule CC1=C(C(CCC1O)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C is a retinoid anion that is the conjugate base of 9-cis-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 9-cis-4-hydroxyretinoic acid.
The molecule CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 is rosiglitazone. It has the role of ferroptosis inhibitor . It has the role of insulin-sensitizing drug . It has the role of EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor . It is a conjugate acid of rosiglitazone(1-) . It is also related to or classified as aminopyridine , thiazolidinediones .
The molecule O(C=1C=C(C(C(C)C)(CCCN(CCC2=CC(O)=C(OC)C=C2)C)C#N)C=CC1OC)C O(C=1C=C(C(C(C)C)(CCCN(CCC2=CC(O)=C(OC)C=C2)C)C#N)C=CC1OC)C is O-Desmethylverapamil (D-702). It is also related to or classified as benzenes , organic amino compound .
The molecule CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)[O-])C4=N3)C(=O)[O-])O)C)C is dianion of 13(2)-carboxypyropheophorbide a arising from deprotonation of both carboxylic acid functions. It is a conjugate base of a 13(2)-carboxypyropheophorbide a.
The molecule C(\CCC([O-])=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/C(C/C=C\CC)=O)O)O C(\CCC([O-])=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/C(C/C=C\CC)=O)O)O is A polyunsaturated fatty acid that is the conjugate base of 17-oxoresolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion , oxo fatty acid anion , polyunsaturated fatty acid anion .
The molecule 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)CC3CCCCC3 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)CC3CCCCC3 is N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-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-(dimethylamino)butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CCC/C=C\\CCCCCCCC(=O)O is a beta-D-glucoside resulting from the formal condensation of beta-D-glucoyranose with the alcoholic hydroxy group of 18-hydroxyocctadec-9-enoic acid. It derives from a 18-hydroxyoleic acid. It is a conjugate acid of a (9Z)-18-hydroxyoctadec-9-enoate 18-O-beta-D-glucoside.
The molecule C(C(COP(=O)([O-])[O-])O)([O-])=O C(C(COP(=O)([O-])[O-])O)([O-])=O is trianion of 3-phosphoglyceric acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is also related to or classified as 3-phosphoglycerate , phosphoglycerate .
The molecule C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)C=C is an O-acyl-L-carnitine having acryloyl as the acyl group. It has a role as a metabolite. It derives from an acrylic acid.
The molecule CCCCN(C)C CCCCN(C)C is A tertiary amine consisting of n-butane having a dimethylamino substituent at the 1-position. It is also related to or classified as tertiary amine  .
The molecule CC(=O)N[C@@H](CS)C(=O)[O-] is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an antidote to paracetamol poisoning, an antiinfective agent, an antioxidant, an antiviral drug, a mucolytic, a vulnerary and a human metabolite. It is a conjugate base of a N-acetyl-L-cysteine.
The molecule CCOC(=O)[C@@H](N)CC1=CC=CC=C1 CCOC(=O)[C@@H](N)CC1=CC=CC=C1 is an L-phenylalanine derivative that is the ethyl ester of L-phenylalanine. It is also related to or classified as ethyl ester  . It is also related to or classified as L-phenylalanine derivative .
The molecule O(CCCCC)S([O-])(=O)=O O(CCCCC)S([O-])(=O)=O is pentyl sulfate(1-). It is also related to or classified as primary linear alkyl sulfate ester(1-)  .
The molecule C1=CC(=C[C@H]([C@@H]1O)O)C(=O)[O-] is a hydroxy monocarboxylic acid anion that is the conjugate base of (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid.
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCC(C)CC)O is a dihydroceramide obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a dihydroceramide and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a tetracosanoic acid.
The molecule O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(O)CC5)C)C2)C)C(C16OC(CC6)(CO)CO)C O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(O)CC5)C)C2)C)C(C16OC(CC6)(CO)CO)C is Taccagenin. It is also related to or classified as steroid  . It is also related to or classified as oxaspiro compound .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O is an amino oligosaccharide that is a tetradecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H]1O OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H]1O is A ribose monophosphate that is D-ribose substituted at position 1 by a phosphate group. It has the role of metabolite . Its functional parent is D-ribose . It is also related to or classified as ribose monophosphate .
The molecule 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=CC=CC=C3 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=CC=CC=C3 is 1-[[(3R,9R,10R)-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-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C1C2=C(O)C=CC=C2C(=O)C3=C1C4=C5[C@@H](O[C@@H]([C@@H]4OC(=O)C)C)CC6=C(C5=C3O)C=C(C)C=C6O O=C1C2=C(O)C=CC=C2C(=O)C3=C1C4=C5[C@@H](O[C@@H]([C@@H]4OC(=O)C)C)CC6=C(C5=C3O)C=C(C)C=C6O is Streptoanthraquinone A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule C=1(C(C2=C(C=C(C=C2OC1)[O-])O)=O)C3=C(C=C(O)C=C3)O C=1(C(C2=C(C=C(C=C2OC1)[O-])O)=O)C3=C(C=C(O)C=C3)O is A flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2'-hydroxygenistein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion .