mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A  phosphatidylcholine O-42:0 in which the alkyl and the acyl groups specified at positions 1 and 2 are eicosyl 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-42:0 .
The molecule <smiles>[Pb++].[O-][Cr]([O-])(=O)=O</smiles> is A chromium coordination entity comprising chromate and lead(2+) ions in a 1:1 ratio. It has the role of carcinogenic agent. It has the role of nephrotoxic agent. It is also related to or classified as chromium coordination entity, lead coordination entity.
The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO/C=C\CCCCCCCCCCCCCCCC</smiles> is A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alkeny and acyl group specified at positions 1 and 2 are (1Z)-octadecenyl and (9Z)-octadecenoyl respectively. Its functional parent is oleic acid. It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A lysophosphatidylcholine 20:3/0:0 in which the acyl group at position 1 is specified as (8Z,11Z,14Z)-icosatrienoyl. Its functional parent is all-cis-icosa-8,11,14-trienoic acid. It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as lysophosphatidylcholine 20:3/0:0 .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A lysophosphatidylcholine 24:0 in which the acyl group is specified as tetracosanoyl and is located at position 1. Its functional parent is tetracosanoic acid. It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as lysophosphatidylcholine 24:0 .
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[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-40:6 in which the alkyl and the acyl groups at positions 1 and 2 are octadecyl 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-40:6 .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine O-40:0 in which the acyl groups specified at positions 1 and 2 are octadecyl 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-40:0 .
The molecule <smiles>O.O.O.O.Cl[Fe]Cl</smiles> is A hydrate that is the tetrahydrate form of iron dichloride. It is also related to or classified as iron coordination entity, hydrate, inorganic chloride.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A lysophosphatidylcholine 20:4 in which the the acyl group at position 1 is specified  as (8Z,11Z,14Z,17Z)-icosatetraenoyl. Its functional parent is all-cis-8,11,14,17-icosatetraenoic acid. It is also related to or classified as lysophosphatidylcholine(20:4/0:0) .
The molecule <smiles>O.O.O.O.O.O.Cl[Fe](Cl)Cl</smiles> is A hydrate that is the hexahydrate form of iron trichloride. It has the role of Lewis acid. It has the role of astringent. It is also related to or classified as iron coordination entity, hydrate, inorganic chloride.
The molecule <smiles>NC(Cc1ccc(O)cc1[N+]([O-])=O)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is tyrosine substituted by a nitro group at position 2. It is also related to or classified as nitrotyrosine, 3-nitrophenols.
The molecule <smiles>CCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC</smiles> is A phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are tridecanoyl and undecanoyl respectively. Its functional parent is undecanoic acid. Its functional parent is tridecanoic acid. It is also related to or classified as phosphatidylcholine 24:0 .
The molecule <smiles>CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are nonanoyl and pentadecanoyl respectively. Its functional parent is nonanoic acid. Its functional parent is pentadecanoic acid. It is also related to or classified as phosphatidylcholine 24:0 .
The molecule <smiles>NCCCC(O)C(N)C(O)=O</smiles> is A hydroxy-amino acid that is lysine substituted by a hydroxy group at position 3. It is also related to or classified as hydroxy-amino acid, lysine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are undecanoyl and tridecanoyl respectively. Its functional parent is undecanoic acid. Its functional parent is tridecanoic acid. It is also related to or classified as phosphatidylcholine 24:0 .
The molecule <smiles>CCCC\C=C/C=C/C=C\CCCCCCCC(O)=O</smiles> is A 9,11,13-octadecatrienoic acid having its double bonds in cis, trans and cis configurations, respectively. It has been isolated from  pomegranate (Punica granatum). It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as 9,11,13-octadecatrienoic acid .
The molecule <smiles>O[C@@H]1[C@H](O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)C=O</smiles> is A pyrimidine nucleoside that is uridine in which the 5'-hydroxy group has been oxidised to the corresponding aldehyde. It has the role of bacterial metabolite. It is also related to or classified as aldehyde . It is also related to or classified as pyrimidine nucleoside.
The molecule <smiles>CCCCCN1C(Oc2ccccc12)=CC=Cc1oc2ccccc2[n+]1CCCCC</smiles> is the cationic form of a C3 cyanine dye having 3-pentyl-1,3-benzoxazol-2(3H)-yl units at each end. A fluorescent compound that preferentially stains chronic myelogenic leukemia cells. It has the role of fluorochrome. It is also related to or classified as cyanine dye, benzoxazolium ion.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC</smiles> is A phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and decanoyl respectively. It is also related to or classified as phosphatidylcholine 24:0 . It is also related to or classified as decanoate ester . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>CCCCCCCC\C(=C/CCCCCCCC(O)=O)[N+]([O-])=O</smiles> is A nitro fatty acid that is (9E)-octadec-9-enoic (elaidic) acid substituted by a nitro group at position 10. It has the role of human metabolite. Its functional parent is elaidic acid. It is also related to or classified as long-chain fatty acid . It is also related to or classified as monounsaturated fatty acid, nitro fatty acid.
The molecule <smiles>CCCCC\C=C/C\C=C/CC#CCCCCC(O)=O</smiles> is A straight-chain polyunsaturated fatty acid composed of eighteen carbons and containing two double bonds, both with Z-geochemistry, at positions 9 and 12 as well as a triple bond at position 6. It is also related to or classified as long-chain fatty acid . It is also related to or classified as acetylenic fatty acid, polyunsaturated fatty acid, olefinic fatty acid, straight-chain fatty acid.
The molecule <smiles>CCCCOC(=O)c1ccc(N)cc1.CCCCOC(=O)c1ccc(N)cc1.Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is an organoammonium salt resulting from the formal reaction of butamben with 0.5 mol eq. of picric acid. It has the role of local anaesthetic. It is also related to or classified as organoammonium salt.
The molecule <smiles>CC(C)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12</smiles> is A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine bearing quinolin-4-yl and 4-isopropyloxyphenyl substituents at positions 3 and 6 respectively. It has the role of antineoplastic agent. It has the role of protein kinase inhibitor. It has the role of bone morphogenetic protein receptor antagonist. It is also related to or classified as quinolines, aromatic ether, pyrazolopyrimidine.
The molecule <smiles>CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)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-Tyr-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by tyrosyl [MBP83-99(Y(91))] and 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>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](C)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-Ala-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 the histidyl residue at position 88 replaced by alanyl [MBP83-99(A(88))] and 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>CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)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-Phe-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by phenylalanyl [MBP83-99(F(91))] and 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>CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)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-Tyr-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by tyrosyl [MBP83-99(Y(91))]. It has the role of epitope. It is also related to or classified as polypeptide .
The molecule <smiles>CCC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)C(C)O)C(C)O)C(C)C)C(C)C</smiles> is A 17-membered homodetic cyclic peptide comprising the sequence -Arg-Thr-Pro-Glu-Asp-Pro-Val-Val-His-Phe-Phe-Phe-Asp-Ile-Val-Thr-Pro-. Cyclic analogue with head-to-tail cyclisation of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by phenylalanyl [MBP83-99(F(91))]. It is also related to or classified as homodetic cyclic peptide.
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](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)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-Ala-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 the valyl residue at position 86 replaced by alanyl [MBP83-99(A(86))]. It has the role of epitope. It is also related to or classified as polypeptide .
The molecule <smiles>O.O.Cl[Cu]Cl</smiles> is A hydrate that is the dihydrate form of copper(II) chloride. It occurs naturally as the mineral eriochalcite. It has the role of EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is also related to or classified as hydrate, halide mineral.
The molecule <smiles>CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)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-Phe-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by phenylalanyl [MBP83-99(F(91))]. It has the role of epitope. It is also related to or classified as polypeptide .
The molecule <smiles>COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1</smiles> is A stilbenol that consists of trans-stilbene bearing a hydroxy group at position 4 as well as two methoxy substituents at positions 3' and 5'. It has the role of antioxidant. It has the role of neurotransmitter. It has the role of hypoglycemic agent. It has the role of antineoplastic agent. It has the role of radical scavenger. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It is also related to or classified as stilbenol . It is also related to or classified as diether, methoxybenzenes.
The molecule <smiles>CCN(CC)C[C@@H](O)CNc1ccc(NC[C@H]2CO2)c2C(=O)c3ccccc3C(=O)c12</smiles> is A member of the class of anthraquinone that is 1,4-diamino-9,10-anthraquinone in which the two amino groups are carrying 3-(diethylamino)-2-hydroxypropyl and (oxiran-2-yl)methyl substituents. It exhibits anti-cancer properties. It has the role of antineoplastic agent. It has the role of apoptosis inducer. Its functional parent is 9,10-anthraquinone.  It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol . It is also related to or classified as anthraquinone, secondary amino compound, tertiary amino compound.
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](C)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-Ala-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 the histidyl residue at position 88 replaced by alanyl [MBP83-99(A(88))]. It has the role of epitope. It is also related to or classified as polypeptide .
The molecule <smiles>[C@@H](COC(=O)CCCC/C=C\CCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCC/C=C\CCCCCCCCCCC</smiles> is A 1,2-di-octadecenoyl-sn-glycero-3-phosphocholine in which the acyl group specified at positions 1 and 2 is (6Z)-octadecenoyl. It has the role of human metabolite. Its functional parent is petroselinic acid. It is also related to or classified as 1,2-di-octadecenoyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C(O)[C@H](OC(CCCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as (9Z,12Z)-octadecadienoyl and octadecanoyl respectively. Its functional parent is linoleic acid. Its functional parent is octadecanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycerol . It is also related to or classified as diacylglycerol 36:2 .
The molecule <smiles>C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C</smiles> is A hydroxycalciol that is vitamin D2 in which the hydrogen at position 25 has been replaced by a hydroxy group. It has the role of bone density conservation agent. It has the role of nutraceutical. It has the role of human xenobiotic metabolite. Its functional parent is vitamin D2.   It is also related to or classified as hydroxycalciol . It is also related to or classified as vitamin D, seco-ergostane.
The molecule <smiles>C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C</smiles> is A hydroxycalciol that is vitamin D2 bearing additional hydroxy substituents at positions 1alpha and 25. It has the role of bone density conservation agent. It has the role of nutraceutical. It has the role of human xenobiotic metabolite. Its functional parent is vitamin D2.   It is also related to or classified as hydroxycalciol . It is also related to or classified as vitamin D, seco-ergostane.
The molecule <smiles>Cc1nc(CC[C@@H]2OC(=O)[C@H]2CCCCCCCC=C)cs1</smiles> is A 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one in which the stereocentres at positions 3 and 4 have S-configuration. It is also related to or classified as 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one .
The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are pentadecanoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It has the role of human metabolite. Its functional parent is arachidonic acid. Its functional parent is pentadecanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>Cc1nc(CC[C@H]2OC(=O)[C@@H]2CCCCCCCC=C)cs1</smiles> is A 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one in which the stereocentres at positions 3 and 4 have R-configuration. It is also related to or classified as 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one .
The molecule <smiles>CC(O)C(O)C(O)=O</smiles> is A  hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively. It has the role of human metabolite. It is also related to or classified as hydroxybutyric acid.
The molecule <smiles>CCCCCCCC\C=C(/CCCCCCCC(O)=O)[N+]([O-])=O</smiles> is A nitro fatty acid that is (9E)-octadec-9-enoic (elaidic) acid substituted by a nitro group at position 9. It has the role of human metabolite. Its functional parent is elaidic acid. It is also related to or classified as long-chain fatty acid . It is also related to or classified as monounsaturated fatty acid, nitro fatty acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> is A diacylglycerol 34:1 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and hexadecanoyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is cis-vaccenic acid. It is also related to or classified as 1,2-diacyl-sn-glycerol . It is also related to or classified as diacylglycerol 34:1 .
The molecule <smiles>OC[C@@H](O)[C@@H](O)CC(O)=O</smiles> is A pentonic acid that is the 2-deoxy derivative of D-ribonic acid. It has the role of human metabolite. Its functional parent is D-ribonic acid. It is a conjugate acid of 2-deoxy-D-ribonate. It is also related to or classified as pentonic acid.
The molecule <smiles>COc1ccc([C@@H]2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC</smiles> is A monosaccharide derivative that is (R)-isoflavan substituted by a hydroxy group substituted at position 2', methoxy groups at positions 3' and 4' and a beta-D-glucopyranosyloxy group at position 7 respectively. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monosaccharide derivative, hydroxyisoflavans, methoxyisoflavan.
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](C)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(=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-Ala-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 the valyl residue at position 86 replaced by alanyl [MBP83-99(A(86))] and 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>CCC(=O)N1CCCC1C(O)=O</smiles> is A N-acylpyrrolidine that is proline substituted by a propanoyl group at the nitrogen atom. Its functional parent is proline. It is also related to or classified as pyrrolidinemonocarboxylic acid, N-acylpyrrolidine, non-proteinogenic alpha-amino acid.
The molecule <smiles>O.O.[Mn++].[O-]S([O-])(=O)=O</smiles> is A hydrate that is the dihydrate form of manganese(II) sulfate. It has the role of nutraceutical. It is also related to or classified as manganese molecular entity, hydrate, metal sulfate.
The molecule <smiles>OC(=C)C(O)=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is  acrylic acid substituted by a hydroxy group at position 2. It has the role of human metabolite. Its functional parent is acrylic acid. It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CCC(C)C(=O)NCC(O)=O</smiles> is A N-acylglycine that is glycine substituted by a 2-methylbutanoyl group at the N atom. It has the role of human metabolite. Its functional parent is 2-methylbutyric acid. It is also related to or classified as N-acylglycine .
The molecule <smiles>C[C@@](O)(CO)[C@@H](O)CO</smiles> is A tetritol that is  erythritol substituted by a methyl group at position 2. It has the role of human metabolite. Its functional parent is erythritol. It is also related to or classified as tetritol .