mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP(O)(O)=O</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as gamma-linolenoyl and oleoyl respectively. Its functional parent is gamma-linolenic acid. It is a conjugate acid of 1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate(2-). It is also related to or classified as oleic acid . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(O)=O</smiles> is A very long-chain omega-3 fatty acid that is hexacosanoic acid having six double bonds located at positions 8, 11, 14, 17, 20, 23 (the 8Z,11Z,14Z,17Z,20Z,23Z-isomer). It is a conjugate acid of (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoate. It is also related to or classified as omega-3 fatty acid, hexacosahexaenoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as icosanoyl (arachidoyl) and oleoyl respectively. Its functional parent is oleic acid. Its functional parent is icosanoic acid. It is a conjugate acid of 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC(O)=O</smiles> is an omega-3 fatty acid that is tetratriacontahexaenoic acid having six double bonds located at positions 16, 19, 22, 25,28 and 31 (the 16Z,19Z,22Z,25Z,28Z,31Z-isomer). It is a conjugate acid of (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoate.   It is also related to or classified as ultra-long-chain fatty acid . It is also related to or classified as omega-3 fatty acid, tetratriacontahexaenoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O</smiles> is A 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as icosanoyl (arachidoyl). Its functional parent is icosanoic acid. It is a conjugate acid of 1-icosanoyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate .
The molecule <smiles>CCCCCCCCC\C=C/CCCCC(O)=O</smiles> is A hexadecenoic acid in which the double bond is located at position 6 (the Z-geoisomer). A major component of human sebaceous lipids that is involved in skin self-sterilisation and atopic dermatitis amelioration. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antipsoriatic. It is a conjugate acid of sapienate. It is also related to or classified as hexadecenoic acid.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O</smiles> is A purine ribonucleoside 2'-monophosphate having guanine as the nucleobase. It has the role of EC 3.1.27.3 (ribonuclease T1) inhibitor. It is a conjugate acid of guanosine 2'-monophosphate(2-). It is also related to or classified as purine ribonucleoside 2'-monophosphate.
The molecule <smiles>NCCSP(O)(O)=O</smiles> is an organic thiophosphate that is the S-phospho derivative of cysteamine. Its functional parent is cysteamine. It is a conjugate acid of cysteamine S-phosphate(1-). It is also related to or classified as organic thiophosphate, primary amino compound.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as myristoyl and oleoyl respectively. Its functional parent is oleic acid. It is a conjugate acid of 1-myristoyl-2-oleoyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-icosenoic acid. It is a conjugate acid of trans-2-icosenoyl-CoA(4-).  It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as trans-2-enoyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</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 (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoic acid. It is a conjugate acid of (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA, very long-chain fatty acyl-CoA.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(O)=O</smiles> is A very long-chain omega-3 fatty acid that is dotriacontapentaenoic acid having six double bonds located at positions 14, 17, 20, 23, 26 and 29 (the 14Z,17Z,20Z,23Z,26Z,29Z-isomer). It is a conjugate acid of (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoate. It is also related to or classified as omega-3 fatty acid, dotriacontahexaenoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-docosenoic acid. It is a conjugate acid of trans-2-docosenoyl-CoA(4-).  It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as trans-2-enoyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA.
The molecule <smiles>[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as octadecanoyl and (9Z)-hexadecenoyl respectively. Its functional parent is palmitoleic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate .
The molecule <smiles>[Na+].COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O</smiles> is an organic sodium salt consisting of equimolar amounts of naproxen(1-) anions and sodium anions. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as (9Z)-octadecenoyl and (9Z)-hexadecenoyl respectively. Its functional parent is oleic acid. Its functional parent is palmitoleic acid. It is a conjugate acid of 1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate .
The molecule <smiles>[H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(O)=O</smiles> is A 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as palmitoleoyl. Its functional parent is palmitoleic acid. It is a conjugate acid of 1-palmitoleoyl-sn-glycerol 3-phosphate(2-). It is also related to or classified as 1-acyl-sn-glycerol 3-phosphate .
The molecule <smiles>COc1cc(\C=C\C(=O)\C=C\c2ccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c3c2)ccc1O</smiles> is A dicarboximide that is  thalidomide substituted at position 5 by an ethenyl group, which in turn is substituted by a feruloyl group at position 2. The compound is a hybrid based on the structures of  thalidomide and curcumin and has been found to exhibit cytotoxicity against human multiple myeloma cells. It has the role of antineoplastic agent. Its functional parent is thalidomide.  It is also related to or classified as phenols . It is also related to or classified as dicarboximide .   It is also related to or classified as enone . It is also related to or classified as isoindoles, aromatic ether, piperidones.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-tetracosenoic acid. It is a conjugate acid of trans-2-tetracosenoyl-CoA(4-).  It is also related to or classified as trans-2-enoyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA, very long-chain fatty acyl-CoA.
The molecule <smiles>[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles> is an aluminium sulfate that contains no water of crystallisation. It is also related to or classified as aluminium sulfate.
The molecule <smiles>[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are both (9Z)-hexadecenoyl (palmitoleoyl). Its functional parent is palmitoleic acid. It is a conjugate acid of 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate(2-). It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate .
The molecule <smiles>O=C1N(C(=O)C(=CN1)C)C</smiles> is A pyrimidone that is uracil with methyl group substituents at positions 3 and 5. It has the role of metabolite. Its functional parent is uracil. It is also related to or classified as methylthymine, pyrimidone.
The molecule <smiles>O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles> is A hydrate resulting from the the formal combination of anhydrous aluminium sulfate with approximately 16 mol eq. of water. It is one of the commonest hydrates of aluminium sulfate. It is also related to or classified as hydrate, aluminium sulfate.
The molecule <smiles>Cc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> is A tetrahydroxyflavone having the hydroxy groups are located at positions 3', 4', 5 and 7 as well as an additional methyl substituent at position 3. It is also related to or classified as 3'-hydroxyflavonoid . It is also related to or classified as tetrahydroxyflavone .
The molecule <smiles>COC(=O)C(C)O</smiles> is A lactate ester resulting from the formal condensation of the carboxy group of 2-hydroxypropanoic acid with methanol. It has the role of metabolite. It is also related to or classified as methyl ester . It is also related to or classified as lactate ester .
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cc(CNCC(O)=O)c(=O)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having 5-carboxymethylaminouracil as the nucleobase. Its functional parent is uridine 5'-monophosphate. It is also related to or classified as glycine derivative, pyrimidine ribonucleoside 5'-monophosphate.
The molecule <smiles>O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles> is A hydrate resulting from the the formal combination of anhydrous aluminium sulfate with approximately 18 mol eq. of water. The commercial product usually contains 5-10% less water than theory. It is one of the commonest hydrates of aluminium sulfate. It is also related to or classified as hydrate, aluminium sulfate.
The molecule <smiles>COc1cc(\C=C\C(=O)C(=Cc2ccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c3c2)C(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O</smiles> is A dicarboximide that is thalidomide substituted at position 5 by an ethenyl group, which in turn is substituted by two feruloyl groups at position 2. The compound is a hybrid based on the structures of thalidomide and curcumin and has been found to exhibit cytotoxicity against human multiple myeloma cells. It has the role of antineoplastic agent. Its functional parent is curcumin. Its functional parent is thalidomide.   It is also related to or classified as dicarboximide .   It is also related to or classified as enone . It is also related to or classified as isoindoles, polyphenol, aromatic ether, piperidones, beta-diketone.
The molecule <smiles>Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-monophosphate having 8-methyladenine as the nucleobase. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as purine ribonucleoside 5'-monophosphate.
The molecule <smiles>CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1</smiles> is naratriptan. It has the role of serotonergic agonist. It has the role of vasoconstrictor agent.  It is also related to or classified as sulfonamide . It is also related to or classified as tryptamines, heteroarylpiperidine.
The molecule <smiles>O=S1(=O)CCCC1</smiles> is A member of the class of tetrahydrothiophenes that is tetrahydrothiophene in which the sulfur has been oxidised to give the corresponding sulfone. A colourless, high-boiling (285degreeC) liquid that is miscible with both water and hydrocarbons, it is used as an industrial solvent, particularly for the purification of hydrocarbon mixtures by liquid-vapour extraction. It has the role of polar aprotic solvent. It is also related to or classified as sulfone . It is also related to or classified as tetrahydrothiophenes.
The molecule <smiles>CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1cc(CNCC(O)=O)c(=O)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate that is the  5-carboxymethylaminomethyl-2'-O-methyl derivative of uridine 5'-monophosphate. Its functional parent is uridine 5'-monophosphate. It is also related to or classified as glycine derivative, pyrimidine ribonucleoside 5'-monophosphate.
The molecule <smiles>NCCCC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O</smiles> is A dipeptide formed from L-proline and L-lysine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>NCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> is A mannooligosaccharide derivative consisting of four D-mannose residues linked sequentially alpha(1->2), alpha(1->2) and alpha(1->3), the reducing-end residue of which is beta-linked to a 5-aminopentyl group. It is also related to or classified as mannooligosaccharide derivative.
The molecule <smiles>OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1</smiles> is A dipeptide formed from L-proline and L-phenylalanine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1</smiles> is A dipeptide formed from L-proline and L-tryptophan residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>Nc1c2ccccc2[nH+]c2ccccc12</smiles> is an acridinium ion resulting from the protonation of the ring nitrogen of 9-aminoacridine. The major species at pH 7.3. It is a conjugate acid of 9-aminoacridine. It is also related to or classified as acridinium ion.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O</smiles> is A dipeptide formed from L-proline and L-leucine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>Nc1c2ccccc2nc2ccccc12</smiles> is an aminoacridine that is acridine in which the hydrogen at position 9 is replaced by an amino group. A fluorescent dyd and topical antiseptic agent, it is used (usually as the hydrochloride salt) in eye drops for the treatment of superficial eye infections. It has the role of mutagen. It has the role of antiinfective agent. It has the role of antiseptic drug. It has the role of acid-base indicator. It has the role of fluorescent dye. It has the role of MALDI matrix material. It is also related to or classified as primary amino compound, aminoacridines.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O</smiles> is A dipeptide formed from L-proline and L-isoleucine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>OC(=O)c1c(O)[nH]c2ccccc2c1=O</smiles> is A quinolone that is 4-quinolone substituted at positions 2 and 3 by hydroxy and carboxy groups respectively. It is also related to or classified as quinolone, quinolinemonocarboxylic acid, hydroxyquinoline.
The molecule <smiles>N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(O)=O</smiles> is A dipeptide formed from L-serine and L-asparagine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O</smiles> is A dipeptide formed from L-proline and L-valine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@H](NC(=O)[C@@H](N)CO)C(O)=O</smiles> is A dipeptide formed from L-serine and L-alanine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(O)=O</smiles> is A dipeptide formed from L-serine and L-glutamine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>COC[C@H](N)C(O)=O</smiles> is A serine derivative that is L-serine with a methyl group replacing the hydrogen on the hydroxy side chain. It has the role of metabolite. It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-serine derivative.
The molecule <smiles>[H]C(=NN1CC(CN2CCOCC2)OC1=O)c1ccc(o1)[N+]([O-])=O</smiles> is an oxazolidinone that is 1,3-oxazolidin-2-one substituted at position 1 by a (5-nitro-2-furyl)methylene]amino group and at position 5 by a morpholin-4-ylmethyl group. An antibacterial formerly used oraly but withdrawn due to toxicity, it is used topically (as the hydrochloride salt) for treatment of ear disorders. It has the role of antibacterial drug. It is also related to or classified as furans, C-nitro compound, morpholines, oxazolidinone.
The molecule <smiles>N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A dipeptide formed from L-serine and L-glutamic acid residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>[H]C(=O)c1c[nH]c2ccccc2c1=O</smiles> is A quinolone that is 4-quinolone substituted at position 3 by a formyl group. It is also related to or classified as aldehyde . It is also related to or classified as quinolone.
The molecule <smiles>NCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> is A mannooligosaccharide derivative consisting of a chain of three D-mannose residues linked sequentially alpha(1->2) and alpha(1->3), with an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->6) to the mannose residue at the reducing end, this reducing-end residue also being beta-linked to a 5-aminopentyl group. It is also related to or classified as mannooligosaccharide derivative.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanidin 3-O-beta-D-sambubioside having cyanidin as the anthocyanidin component. It has the role of metabolite. Its functional parent is cyanidin cation. It is also related to or classified as anthocyanidin 3-O-beta-D-sambubioside .
The molecule <smiles>OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1</smiles> is A dipeptide formed from L-proline and L-tyrosine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanidin 3-O-beta-D-sambubioside having pelargonidin as the anthocyanidin component. It has the role of metabolite. Its functional parent is pelargonidin. It is also related to or classified as anthocyanidin 3-O-beta-D-sambubioside .
The molecule <smiles>N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A dipeptide formed from L-serine and L-aspartic acid residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanidin 3-O-beta-D-sambubioside having delphinidin as the anthocyanidin component. It has the role of metabolite. It has the role of apoptosis inducer. Its functional parent is delphinidin. It is also related to or classified as anthocyanidin 3-O-beta-D-sambubioside .
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(O)=O</smiles> is A dipeptide formed from L-serine and L-leucine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CSCC[C@H](NC(=O)[C@@H](N)CO)C(O)=O</smiles> is A dipeptide formed from L-serine and L-methionine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(O)=O</smiles> is A dipeptide formed from L-threonine and L-alanine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is A dipeptide formed from L-threonine and L-arginine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CCC(N)(O)C(O)=O</smiles> is an  alpha-amino acid that is butanoic acid substituted by an amino and a hydroxy group at position 2. It has the role of metabolite. Its functional parent is butyric acid. It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>CC(C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O</smiles> is A dipeptide formed from L-serine and L-valine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>N[C@@H](CO)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A dipeptide formed from L-serine and L-proline residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is A cardiolipin derivative in which three of the phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl) with the fourth being 12-aminolauroyl (12-aminododecanoyl). It is a conjugate acid of 12-aminolauroyl tripalmitoyl cardiolipin(2-). It is also related to or classified as cardiolipin .
The molecule <smiles>NCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> is A mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries two alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl units linked (1->3) and (1->6). It is also related to or classified as mannooligosaccharide derivative.
The molecule <smiles>N[C@@H](CO)C(=O)NCC(O)=O</smiles> is A dipeptide formed from L-serine and glycine residues. It has the role of metabolite. It is also related to or classified as dipeptide .