5alpha-Spirostan-3beta,6alpha-diol, (25S)-
PubChem CID: 586922
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| Compound Synonyms | Spirostan-3,6-diol #, Spirostan-3,6-diol, (3.beta.,5.alpha.,6.alpha.,25S)-, Oprea1_872651, Spiro[8H-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-[2H]pyran], spirostan-3,6-diol deriv., AKOS000635223, 5.alpha.-Spirostan-3.beta.,6.alpha.-diol, (25S)- |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Description | Neochlorogenin is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Neochlorogenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Neochlorogenin can be found in fruits, which makes neochlorogenin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 5.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Triterpenoids |
| Molecular Formula | C27H44O4 |
| Inchi Key | PZNPHSFXILSZTM-UHFFFAOYSA-N |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | (3b,5a,6b,25R)-Spirostane-3,6-diol, b-Chlorogenin, (25S)-5alpha-Spirostan-3beta,6alpha-diol, 5alpha-Spirostan-3beta,6alpha-diol, (25S)-, Chlorogenin, Neochlorogenin |
| Compound Name | 5alpha-Spirostan-3beta,6alpha-diol, (25S)- |
| Kingdom | Organic compounds |
| Exact Mass | 432.324 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 432.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 432.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all