Isoeruboside B
PubChem CID: 194485
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| Compound Synonyms | Isoeruboside B, Iso-eruboside B, 72994-87-7, 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, DTXSID50993751, 6-hydroxyspirostan-3-yl hexopyranosyl-(1->2)-[hexopyranosyl-(1->3)]hexopyranosyl-(1->4)hexopyranoside |
|---|---|
| Topological Polar Surface Area | 376.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 75.0 |
| Description | From Allium sativum (fresh garlic bulbs). Eruboside B is found in garlic, soft-necked garlic, and onion-family vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1930.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Class | Steroids and steroid derivatives |
| Xlogp | -1.8 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Steroidal glycosides |
| Molecular Formula | C51H84O24 |
| Inchi Key | ZQEKBPUAGJKEQO-UHFFFAOYSA-N |
| Rotatable Bond Count | 12.0 |
| State | Solid |
| Synonyms | Eruboside B, Isoeruboside B, Iso-eruboside b, Isoeruboside b |
| Compound Name | Isoeruboside B |
| Kingdom | Organic compounds |
| Exact Mass | 1080.54 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1080.54 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1081.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C51H84O24/c1-19-5-10-51(66-18-19)20(2)32-27(75-51)13-24-22-12-26(56)25-11-21(6-8-49(25,3)23(22)7-9-50(24,32)4)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)O)C)C)OC1 |
| 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