mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C([C@@H](NC(=O)[C@@H](NC(=O)CC1=CC(=CC(=C1)F)F)C)C2=CC=CC=C2)(=O)OC(C)(C)C</smiles> is A dipeptide consisting of alanylphenylglycine derivatised as a 3,5-difluorophenylacetamide at the amino terminal and a tert-butyl ester at the carboxy terminal. It is a gamma-secretase inhibitor. It has the role of EC 3.4.23.46 (memapsin 2) inhibitor. It is also related to or classified as tert-butyl ester . It is also related to or classified as difluorobenzene . It is also related to or classified as dipeptide . It is also related to or classified as carboxylic ester .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (15Z)-tetracosenoyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is (15Z)-tetracosenoic acid. It is also related to or classified as phosphatidylcholine 40:1 .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylcholine 40:2 in which the acyl group specified at positions 1 and 2 is (11Z)-eicosenoyl respectively. Its functional parent is (11Z)-icos-11-enoic acid. It is also related to or classified as phosphatidylcholine 40:2 .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine 40:2 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z,14Z)-eicosadienoyl respectively. Its functional parent is icosanoic acid. Its functional parent is (11Z,14Z)-icosadienoic acid. It is also related to or classified as phosphatidylcholine 40:2 .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (13Z)-docosenoyl respectively. Its functional parent is erucic acid. Its functional parent is octadecanoic acid. It is also related to or classified as phosphatidylcholine 40:1 .
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (5Z,8Z,11Z,14Z)-eicosatetraenoyl and (9Z,12Z)-octadecadienoyl respectively. Its functional parent is arachidonic acid. Its functional parent is linoleic acid. It is also related to or classified as phosphatidylcholine 38:6 .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine 40:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. Its functional parent is oleic acid. Its functional parent is all-cis-docosa-7,10,13,16-tetraenoic acid. It is also related to or classified as phosphatidylcholine 40:5 .
The molecule <smiles>CCN(CC)c1ccc(C=O)cc1</smiles> is A member of the class of benzaldehydes carrying a diethylamino substituent at position 4. It has the role of EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is also related to or classified as benzaldehydes, aromatic amine, tertiary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and docosanoyl respectively. Its functional parent is oleic acid. Its functional parent is docosanoic acid. It is also related to or classified as phosphatidylcholine 40:1 .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl and (9Z)-octadecenoyl respectively. Its functional parent is oleic acid. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid. It is also related to or classified as phosphatidylcholine 38:6 .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A phosphatidylcholine 40:6 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. Its functional parent is oleic acid. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is also related to or classified as phosphatidylcholine 40:6 .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and octadecanoyl respectively. Its functional parent is octadecanoic acid. Its functional parent is tetracosanoic acid. It is also related to or classified as phosphatidylcholine 42:0 .
The molecule <smiles>CCN(CC)CCOc1c(CC=C)cccc1C=O</smiles> is A member of the class of benzaldehydes carrying 2-(diethylamino)ethoxy and allyl substituents at positions 2 and 3 respectively. It is also related to or classified as benzaldehydes, aromatic ether, tertiary amino compound, olefinic compound.
The molecule <smiles>[Cr+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is an inorganic nitrate salt consisting of chromium and nitrate in which the ratio of chromium (in the +3 oxidation state) to nitrate is 1:3. It is also related to or classified as chromium coordination entity, inorganic nitrate salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and docosanoyl respectively. Its functional parent is icosanoic acid. Its functional parent is docosanoic acid. It is also related to or classified as phosphatidylcholine 42:0 .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A phosphatidylcholine 40:5 inw hich teh acyl groups specified at positions 1 and 2 are octadecanoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. Its functional parent is octadecanoic acid. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is also related to or classified as phosphatidylcholine (18:0/22:5) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and (9Z)-octadecenoyl respectively. Its functional parent is oleic acid. Its functional parent is tetracosanoic acid. It is also related to or classified as phosphatidylcholine 42:1 .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (13Z)-docosenoyl respectively. Its functional parent is erucic acid. Its functional parent is icosanoic acid. It is also related to or classified as phosphatidylcholine 42:1 .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and tetracosanoyl respectively. Its functional parent is octadecanoic acid. Its functional parent is tetracosanoic acid. It is also related to or classified as phosphatidylcholine 42:0 .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are docosanoyl and (11Z)-eicosenoyl respectively. Its functional parent is docosanoic acid. Its functional parent is (11Z)-icos-11-enoic acid. It is also related to or classified as phosphatidylcholine 42:1 .
The molecule <smiles>O.O.O.O.O.O.O.[Cr+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is A hydrate that is the heptahydrate form of chromium trinitrate. It is also related to or classified as chromium coordination entity, hydrate, inorganic nitrate salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC</smiles> is A phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are docosanoyl and eicosanoyl respectively. Its functional parent is icosanoic acid. Its functional parent is docosanoic acid. It is also related to or classified as phosphatidylcholine 42:0 .
The molecule <smiles>O.O.O.O.O.O.[Co++].[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is A hydrate that is the hexahydrate form of cobalt dinitrate. It is also related to or classified as hydrate, cobalt salt, inorganic nitrate salt.
The molecule <smiles>Cc1cc(ccc1O)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)c(C)c1</smiles> is A member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxy-5-methylphenyl groups. It has the role of dye. It has the role of acid-base indicator. It has the role of two-colour indicator.   It is also related to or classified as sultone . It is also related to or classified as polyphenol, 2,1-benzoxathiole, arenesulfonate ester.
The molecule <smiles>O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].OB1O[B-]2(O)OB(O)O[B-](O)(O1)O2</smiles> is A hydrate that is the decahydrate form of disodium tetraborate. It has the role of protective agent.   It is also related to or classified as tetraborate(2-) . It is also related to or classified as hydrate, inorganic sodium salt, boron molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 40:4 in which the acyl groups specified at positions 1 and 2 are (7Z,10Z,13Z,16Z)-docosatetraenoyl and octadecanoyl respectively. Its functional parent is octadecanoic acid. Its functional parent is all-cis-docosa-7,10,13,16-tetraenoic acid. It is also related to or classified as phosphatidylcholine 40:4 .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and tetracosanoyl respectively. Its functional parent is oleic acid. Its functional parent is tetracosanoic acid. It is also related to or classified as phosphatidylcholine 42:1 .
The molecule <smiles>[Co++].[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is A cobalt salt in which the cobalt metal is in the +2 oxidation state and the counter-anion is nitrate. It is also related to or classified as cobalt salt, inorganic nitrate salt.
The molecule <smiles>Nc1c(\N=N\c2ccc(cc2)[N+]([O-])=O)c(cc2cc(c(\N=N\c3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfonic acid groups of Amido Black 10B (acid form). It has the role of histological dye. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (15Z)-tetracosenoyl respectively. Its functional parent is octadecanoic acid. Its functional parent is (15Z)-tetracosenoic acid. It is also related to or classified as phosphatidylcholine 42:1 .
The molecule <smiles>OC(=O)c1cc(SSc2ccc(c(c2)C(O)=O)[N+]([O-])=O)ccc1[N+]([O-])=O</smiles> is an organic disulfide that results from the formal oxidative dimerisation of 2-nitro-5-thiobenzoic acid. An indicator used to quantify the number or concentration of thiol groups. It has the role of indicator.  It is also related to or classified as organic disulfide . It is also related to or classified as nitrobenzoic acid.
The molecule <smiles>CCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A phosphatidylcholine O-30:1 in which the alkyl and acyl groups specified at positions 1 and 2 are tetradecyl and (9Z)-hexadecenoyl respectively. Its functional parent is palmitoleic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-30:1 .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A phosphatidylcholine 42:6 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. Its functional parent is icosanoic acid. It is also related to or classified as phosphatidylcholine 42:6 .
The molecule <smiles>Nc1c(\N=N\c2ccc(cc2)[N+]([O-])=O)c(cc2cc(c(\N=N\c3ccccc3)c(O)c12)S(O)(=O)=O)S(O)(=O)=O</smiles> is A bis(azo) compound that is naphthalene-2,7-disulfonic acid in which the hydrogens at positions 3, 4, 5, and 6 are replaced by (p-nitrophenyl)azo, amino, hydroxy, and phenylazo groups, respectively. A biological stain, it can be used interchangeably with its disodium salt, Amido Black 10B. It has the role of histological dye. It is a conjugate acid of 4-amino-5-hydroxy-3-[(p-nitrophenyl)azo]-6-(phenylazo)-naphthalene-2,7-disulfonate. It is also related to or classified as naphthols, C-nitro compound, aminonaphthalenesulfonic acid, bis(azo) compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A phosphatidylcholine 42:5 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. Its functional parent is icosanoic acid. It is also related to or classified as (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is also related to or classified as phosphatidylcholine 42:5 .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine O-30:0 in which the alkyl and acyl groups at position 1 and 2 are tetradecyl and hexadecanoyl respectively. Its functional parent is hexadecanoic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-30:0 .
The molecule <smiles>[Na+].[Na+].Nc1c(\N=N\c2ccc(cc2)[N+]([O-])=O)c(cc2cc(c(\N=N\c3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organic sodium salt resulting from the formal condensation of Amido Black 10B (acid form) with two equivalents of sodium hydroxide. It has the role of histological dye. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine O-34:0 in which the alkyl and acyl groups at positions 1 and 2 are hexadecyl and octadecanoyl respectively. Its functional parent is octadecanoic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-34:0 .
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[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]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is A lipid IVA oxoanion obtained by deprotonation of the phospho and carboxy groups of alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA; major species at pH 7.3. It is also related to or classified as an alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(8-) . It is also related to or classified as lipid IVA oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine O-34:2 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and [(9Z,12Z)-octadecadienoyl respectively. Its functional parent is linoleic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-34:2 .
The molecule <smiles>CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue. It is also related to or classified as polypeptide .
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is lipid IVA glycosylated with four 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(8-). It is also related to or classified as lipid As.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine O-36:0 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and eicosanoyl respectively. Its functional parent is icosanoic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-36:0 .
The molecule <smiles>[Fe++].[O-]C([O-])=O</smiles> is A carbonate salt in which the counter-ion is iron in the +2 oxidation state. It is also related to or classified as iron molecular entity, carbonate mineral, one-carbon compound, carbonate salt.
The molecule <smiles>Cc1cc(cc(c1N)S(O)(=O)=O)C(=C1C=CC(C=C1)=Nc1ccc(cc1)S(O)(=O)=O)c1ccc(Nc2ccc(cc2)S(O)(=O)=O)cc1</smiles> is an amino sulfonic acid that is 4-[(4-methylenecyclohexa-2,5-dien-1-ylidene)amino]benzenesulfonic acid in which the hydrogens of the methylene group are replaced by 4-amino-3-methyl-5-sulfophenyl and 4-[(4-sulfophenyl)amino]phenyl groups. The disodium salt is the biological stain C.I. Acid Blue 22, also known as water blue. It is a conjugate acid of NSC 56820(2-). It is also related to or classified as ketimine .  It is also related to or classified as organosulfonic acid . It is also related to or classified as amino sulfonic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A phosphatidylcholine O-38:6 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-38:6 .
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A phosphatidylcholine O-36:0 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and octadecanoyl respectively. Its functional parent is octadecanoic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-36:0 .
The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO/C=C\CCCCCCCCCCCCCC</smiles> is A 1-(Z)-alk-1-enyl-2-oleoyl-sn-glycero-3-phosphocholine in which the alkenyl group specified is (1Z)-hexadecenyl. It has the role of metabolite. It is also related to or classified as 1-(Z)-alk-1-enyl-2-oleoyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[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]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is A lipid IVA oxoanion obtained by deprotonation of the phospho and carboxy groups of alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA; major species at pH 7.3. It is also related to or classified as a (Kdo)3-lipid IVA(7-) . It is also related to or classified as lipid IVA oxoanion.
The molecule <smiles>CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope. It has the role of epitope. It is also related to or classified as polypeptide .
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is lipid IVA glycosylated with three 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(7-). It is also related to or classified as lipid As.
The molecule <smiles>COc1c2C[C@@H](Oc2[n+](C)c2c(O)cccc12)C(C)(C)O</smiles> is Pteleatine. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A lysophosphatidylcholine 18:1 in which the acyl group specified as position 1 is (11Z)-octadecenoyl. Its functional parent is cis-vaccenic acid. It is also related to or classified as lysophosphatidylcholine (18:1/0:0) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine O-38:0 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and docosanoyl respectively. Its functional parent is docosanoic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-38:0 .