Simonin IV
PubChem CID: 85092366
Connections displayed (default: 10).
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| Compound Synonyms | Simonin IV, DTXSID001318480, 151310-53-1 |
|---|---|
| Topological Polar Surface Area | 333.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | PIPJWVLVHFNOQG-UHFFFAOYSA-N |
| Rotatable Bond Count | 32.0 |
| Synonyms | Simonin IV |
| Heavy Atom Count | 92.0 |
| Compound Name | Simonin IV |
| Description | Constit of Ipomoea batatas (sweet potato). Simonin IV is found in sweet potato, root vegetables, and potato. |
| Exact Mass | 1320.82 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1320.82 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2060.0 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1321.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[5-decanoyloxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C68H120O24/c1-9-12-15-17-19-20-24-28-32-37-46(69)86-57-42(6)82-65(55(78)53(57)76)90-59-44(8)84-68(63(88-48(71)39-34-27-22-18-16-13-10-2)62(59)92-64-54(77)51(74)49(72)40(4)80-64)89-58-43(7)83-67-61(56(58)79)87-47(70)38-33-29-25-21-23-26-31-36-45(35-30-14-11-3)85-66-60(91-67)52(75)50(73)41(5)81-66/h40-45,49-68,72-79H,9-39H2,1-8H3 |
| Smiles | CCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2C(OC(C(C2OC3C(C(C(C(O3)C)O)O)O)OC(=O)CCCCCCCCC)OC4C(OC5C(C4O)OC(=O)CCCCCCCCCC(OC6C(O5)C(C(C(O6)C)O)O)CCCCC)C)C)C |
| Xlogp | 10.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C68H120O24 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Source_db:fooddb_chem_all