Citrusin IV
PubChem CID: 157010093
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| Compound Synonyms | Citrusin IV |
|---|---|
| Topological Polar Surface Area | 352.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Inchi Key | BZZYMYLXSCBOFH-UHFFFAOYSA-N |
| Rotatable Bond Count | 12.0 |
| Heavy Atom Count | 64.0 |
| Compound Name | Citrusin IV |
| Description | Isolated from Citrus sinensis (orange). Citrusin IV is found in sweet orange and citrus. |
| Exact Mass | 897.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 897.387 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 897.9 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[15,21-bis(2-carboxyethyl)-12-(1H-indol-3-ylmethyl)-18-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-6-yl]propanoic acid |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C41H55N9O14/c1-20(2)34-41(64)50-16-6-9-29(50)40(63)47-26(11-14-32(54)55)37(60)44-21(3)35(58)46-27(12-15-33(56)57)38(61)48-28(17-22-18-42-24-8-5-4-7-23(22)24)36(59)43-19-30(51)45-25(39(62)49-34)10-13-31(52)53/h4-5,7-8,18,20-21,25-29,34,42H,6,9-17,19H2,1-3H3,(H,43,59)(H,44,60)(H,45,51)(H,46,58)(H,47,63)(H,48,61)(H,49,62)(H,52,53)(H,54,55)(H,56,57) |
| Smiles | CC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CCC(=O)O)C(C)C)CCC(=O)O)CC3=CNC4=CC=CC=C43)CCC(=O)O |
| Xlogp | -1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C41H55N9O14 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all