Tuberoside D
PubChem CID: 73020465
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| Compound Synonyms | Tuberoside D |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 62.0 |
| Description | Constituent of Allium tuberosum (Chinese chives). Tuberoside D is found in onion-family vegetables and potato. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-hydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Nih Violation | True |
| Class | Steroids and steroid derivatives |
| Xlogp | 1.2 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Steroidal glycosides |
| Molecular Formula | C45H74O17 |
| Inchi Key | PTMUTMGEBGQTEJ-UHFFFAOYSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | Tuberoside D, Tuberoside-D |
| Compound Name | Tuberoside D |
| Kingdom | Organic compounds |
| Exact Mass | 886.493 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 886.493 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 887.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C45H74O17/c1-18-9-12-45(55-17-18)19(2)30-28(62-45)14-25-23-8-7-22-13-27(26(47)15-44(22,6)24(23)10-11-43(25,30)5)58-42-39(61-41-36(53)34(51)32(49)21(4)57-41)37(54)38(29(16-46)59-42)60-40-35(52)33(50)31(48)20(3)56-40/h18-42,46-54H,7-17H2,1-6H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)C)C)OC1 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Steroidal saponins |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all