cyclolinopeptide A
PubChem CID: 131752420
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| Compound Synonyms | cyclolinopeptide A |
|---|---|
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 75.0 |
| Description | Isolated from flax oil (Linum usitatissimum). Cyclolinopeptide A is found in flaxseed and fats and oils. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (9S,12R,15S,18S,21S,24R,27S)-24,27-dibenzyl-15-[(2S)-butan-2-yl]-9,12,21-tris(2-methylpropyl)-18-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 |
| Nih Violation | False |
| Class | Carboxylic acids and derivatives |
| Xlogp | 7.8 |
| Superclass | Organic acids and derivatives |
| Is Pains | False |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C57H85N9O9 |
| Inchi Key | DTEHCBOGAUCOJT-NWGSHBOFSA-N |
| Rotatable Bond Count | 13.0 |
| State | Solid |
| Compound Name | cyclolinopeptide A |
| Kingdom | Organic compounds |
| Exact Mass | 1039.65 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 1039.65 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 1040.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C57H85N9O9/c1-11-37(10)48-55(73)61-40(28-33(2)3)49(67)62-44(30-35(6)7)56(74)66-27-19-25-46(66)57(75)65-26-18-24-45(65)53(71)60-43(32-39-22-16-13-17-23-39)51(69)59-42(31-38-20-14-12-15-21-38)50(68)58-41(29-34(4)5)52(70)63-47(36(8)9)54(72)64-48/h12-17,20-23,33-37,40-48H,11,18-19,24-32H2,1-10H3,(H,58,68)(H,59,69)(H,60,71)(H,61,73)(H,62,67)(H,63,70)(H,64,72)/t37-,40+,41-,42+,43-,44-,45?,46?,47-,48-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC(C)C)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(C)C)CC(C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Oligopeptides |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all