Lycoperoside D
PubChem CID: 76516797
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| Compound Synonyms | Lycoperoside D, g-Tomatine, 2-(4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-piperidine)-16-yl)oxyoxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, CHEBI:229943, 81037-16-3 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 52.0 |
| Description | Alkaloid from Lycopersicon esculentum (tomato). Lycoperoside D is found in garden tomato and garden tomato (variety). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Class | Steroids and steroid derivatives |
| Xlogp | 2.5 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Steroidal glycosides |
| Molecular Formula | C39H65NO12 |
| Inchi Key | KNFKROLCBJOHLX-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | g-Tomatine, gamma-Tomatine, Lycoperoside D |
| Compound Name | Lycoperoside D |
| Kingdom | Organic compounds |
| Exact Mass | 739.451 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 739.451 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 739.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C39H65NO12/c1-18-7-12-39(40-15-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(47)31(45)34(27(17-42)50-35)51-36-32(46)30(44)29(43)26(16-41)49-36/h18-36,40-47H,5-17H2,1-4H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C)NC1 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Steroidal saponins |
- 1. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all