anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC CCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC 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 CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 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 NCCCC(O)C(N)C(O)=O NCCCC(O)C(N)C(O)=O 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 CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 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 CCCC\C=C/C=C/C=C\CCCCCCCC(O)=O CCCC\C=C/C=C/C=C\CCCCCCCC(O)=O 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 O[C@@H]1[C@H](O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)C=O O[C@@H]1[C@H](O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)C=O 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 CCCCCN1C(Oc2ccccc12)=CC=Cc1oc2ccccc2[n+]1CCCCC CCCCCN1C(Oc2ccccc12)=CC=Cc1oc2ccccc2[n+]1CCCCC 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 CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC 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 CCCCCCCC\C(=C/CCCCCCCC(O)=O)[N+]([O-])=O CCCCCCCC\C(=C/CCCCCCCC(O)=O)[N+]([O-])=O 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 CCCCC\C=C/C\C=C/CC#CCCCCC(O)=O CCCCC\C=C/C\C=C/CC#CCCCCC(O)=O 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 CCCCOC(=O)c1ccc(N)cc1.CCCCOC(=O)c1ccc(N)cc1.Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O CCCCOC(=O)c1ccc(N)cc1.CCCCOC(=O)c1ccc(N)cc1.Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O 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 CC(C)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12 CC(C)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 O.O.Cl[Cu]Cl O.O.Cl[Cu]Cl 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 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 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 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 COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1 COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1 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 CCN(CC)C[C@@H](O)CNc1ccc(NC[C@H]2CO2)c2C(=O)c3ccccc3C(=O)c12 CCN(CC)C[C@@H](O)CNc1ccc(NC[C@H]2CO2)c2C(=O)c3ccccc3C(=O)c12 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 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 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 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 [C@@H](COC(=O)CCCC/C=C\CCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCC/C=C\CCCCCCCCCCC [C@@H](COC(=O)CCCC/C=C\CCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCC/C=C\CCCCCCCCCCC 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 C(O)[C@H](OC(CCCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC C(O)[C@H](OC(CCCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC 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 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 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 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 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 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 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 Cc1nc(CC[C@@H]2OC(=O)[C@H]2CCCCCCCC=C)cs1 Cc1nc(CC[C@@H]2OC(=O)[C@H]2CCCCCCCC=C)cs1 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 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 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 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 Cc1nc(CC[C@H]2OC(=O)[C@@H]2CCCCCCCC=C)cs1 Cc1nc(CC[C@H]2OC(=O)[C@@H]2CCCCCCCC=C)cs1 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 CC(O)C(O)C(O)=O CC(O)C(O)C(O)=O 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 CCCCCCCC\C=C(/CCCCCCCC(O)=O)[N+]([O-])=O CCCCCCCC\C=C(/CCCCCCCC(O)=O)[N+]([O-])=O 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 CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCC CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\C=C/CCCCCC 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 OC[C@@H](O)[C@@H](O)CC(O)=O OC[C@@H](O)[C@@H](O)CC(O)=O 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 COc1ccc([C@@H]2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC COc1ccc([C@@H]2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC 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 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 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 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 CCC(=O)N1CCCC1C(O)=O CCC(=O)N1CCCC1C(O)=O 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 O.O.[Mn++].[O-]S([O-])(=O)=O O.O.[Mn++].[O-]S([O-])(=O)=O 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 OC(=C)C(O)=O OC(=C)C(O)=O 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 .