Trigoneoside XIIb
PubChem CID: 85175693
Connections displayed (default: 10).
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| Compound Synonyms | Trigoneoside XIIb, (-)-Trigoneoside XIIb |
|---|---|
| Topological Polar Surface Area | 287.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 63.0 |
| Description | Constituent of Trigonella foenum-graecum (fenugreek). Trigoneoside XIIb is found in herbs and spices and fenugreek. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Nih Violation | True |
| Class | Steroids and steroid derivatives |
| Xlogp | 0.4 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Steroidal glycosides |
| Molecular Formula | C45H74O18 |
| Inchi Key | LWXZBNGSFONONO-UHFFFAOYSA-N |
| Rotatable Bond Count | 12.0 |
| Synonyms | (-)-Trigoneoside XIIb, Trigoneoside XIIb, (-)-Trigoneoside xiib |
| Compound Name | Trigoneoside XIIb |
| Kingdom | Organic compounds |
| Exact Mass | 902.488 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 902.488 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 903.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h14,19-21,23-42,46-56H,6-13,15-18H2,1-5H3 |
| Smiles | CC1C2C(CC3C2(CCC4C3CCC5=CC(CCC45C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Steroidal glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:fooddb_chem_all