Protoisoeruboside B
PubChem CID: 73795908
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| Compound Synonyms | Protoisoeruboside B |
|---|---|
| Topological Polar Surface Area | 486.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 87.0 |
| Description | Constituent of fresh garlic bulbs (Allium sativum). Protoisoeruboside B is found in garlic, soft-necked garlic, and onion-family vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2230.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-[16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,19-dihydroxy-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 |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | -4.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Molecular Formula | C57H96O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYWLHHWQKOHXHW-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 19.0 |
| Synonyms | Protoisoeruboside B |
| Substituent Name | Steroidal saponin, Furostane-skeleton, Oligosaccharide, 22-hydroxysteroid, Hydroxysteroid, 6-hydroxysteroid, Fatty acyl glycoside, Alkyl glycoside, O-glycosyl compound, Glycosyl compound, Fatty acyl, Oxane, Saccharide, Oxolane, Cyclic alcohol, Secondary alcohol, Polyol, Hemiacetal, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aliphatic heteropolycyclic compound |
| Compound Name | Protoisoeruboside B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1260.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1260.6 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1261.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 38.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.653363000000008 |
| Inchi | InChI=1S/C57H96O30/c1-20(19-77-50-43(72)39(68)35(64)29(14-58)79-50)5-10-57(76)21(2)34-28(87-57)13-25-23-12-27(63)26-11-22(6-8-55(26,3)24(23)7-9-56(25,34)4)78-51-46(75)42(71)47(33(18-62)83-51)84-54-49(86-53-45(74)41(70)37(66)31(16-60)81-53)48(38(67)32(17-61)82-54)85-52-44(73)40(69)36(65)30(15-59)80-52/h20-54,58-76H,5-19H2,1-4H3 |
| Smiles | CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)O)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all