Protodegalactotigonin
PubChem CID: 14464370
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| Compound Synonyms | Protodegalactotigonin |
|---|---|
| Topological Polar Surface Area | 445.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 84.0 |
| Description | Constituent of Capsicum annuum. Protodegalactotigonin is found in many foods, some of which are green bell pepper, orange bell pepper, italian sweet red pepper, and yellow bell pepper. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2140.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-[16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Class | Steroids and steroid derivatives |
| Xlogp | -3.0 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Steroidal glycosides |
| Molecular Formula | C56H94O28 |
| Inchi Key | FJLUJBDSFBGOPL-UHFFFAOYSA-N |
| Rotatable Bond Count | 18.0 |
| Synonyms | Protodegalactotigonin |
| Compound Name | Protodegalactotigonin |
| Kingdom | Organic compounds |
| Exact Mass | 1214.59 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1214.59 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1215.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 36.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C56H94O28/c1-21(19-74-49-43(70)39(66)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-51-45(72)41(68)46(33(18-60)80-51)81-53-48(83-52-44(71)40(67)37(64)31(16-58)78-52)47(38(65)32(17-59)79-53)82-50-42(69)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3 |
| Smiles | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Steroidal saponins |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all