A'-Neo-26,28-dinorgammacer-9(11)-ene, 3-methoxy-13,17-dimethyl-, (3beta,21beta)-
PubChem CID: 623592
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| Compound Synonyms | A'-Neo-26,28-dinorgammacer-9(11)-ene, 3-methoxy-13,17-dimethyl-, (3beta,21beta)-, Fernenol methyl ether, D:C-Friedo-B':A'-neogammacer-9(11)-ene, 3.beta.-methoxy-, D:C-Friedo-B':A'-neogammacer-9(11)-ene, 3-methoxy-, (3.beta.)-, 3-Isopropyl-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene # |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Description | Cylindrin is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Cylindrin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cylindrin can be found in rice, which makes cylindrin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 9.5 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Triterpenoids |
| Molecular Formula | C31H52O |
| Inchi Key | MRNPHCMRIQYRFU-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3b-Methoxy-9(11)-arborinene, Cylindrin, 3b-Methoxy-9(11)-fernene, Arundoin |
| Compound Name | A'-Neo-26,28-dinorgammacer-9(11)-ene, 3-methoxy-13,17-dimethyl-, (3beta,21beta)- |
| Kingdom | Organic compounds |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 440.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3 |
| Smiles | CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)OC)C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all