CID 85194464
PubChem CID: 85194464
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| Compound Synonyms | 193139-41-2, 24,27-Dibenzyl-9,18-di(butan-2-yl)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone, CID 85194464, AKOS040735460 |
|---|---|
| Topological Polar Surface Area | 270.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | BRDMGDLQYNAXNM-UHFFFAOYSA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | Cyclolinopeptide C |
| Heavy Atom Count | 75.0 |
| Compound Name | CID 85194464 |
| Kingdom | Organic compounds |
| Description | Constituent of flax (Linum usitatissimum). Cyclolinopeptide B is found in tea, flaxseed, and fats and oils. |
| Exact Mass | 1057.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1057.6 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 1058.4 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 24,27-dibenzyl-9,18-di(butan-2-yl)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone |
| Total Atom Stereocenter Count | 11.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Carboxylic acids and derivatives |
| Inchi | InChI=1S/C56H83N9O9S/c1-10-35(7)46-54(72)57-39(26-29-75-9)48(66)58-40(30-33(3)4)50(68)63-47(36(8)11-2)56(74)65-28-19-25-44(65)55(73)64-27-18-24-43(64)52(70)60-41(31-37-20-14-12-15-21-37)49(67)59-42(32-38-22-16-13-17-23-38)51(69)61-45(34(5)6)53(71)62-46/h12-17,20-23,33-36,39-47H,10-11,18-19,24-32H2,1-9H3,(H,57,72)(H,58,66)(H,59,67)(H,60,70)(H,61,69)(H,62,71)(H,63,68) |
| Smiles | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CC4=CC=CC=C4)CC5=CC=CC=C5)C(C)CC)CC(C)C)CCSC |
| Xlogp | 7.1 |
| Superclass | Organic acids and derivatives |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Amino acids, peptides, and analogues |
| Taxonomy Direct Parent | Oligopeptides |
| Molecular Formula | C56H83N9O9S |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all