31-nor-Lanost-9(11)-en-3beta-ol
PubChem CID: 157009887
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| Compound Synonyms | 31-nor-Lanost-9(11)-en-3beta-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | OCLLTKLANREWLG-SDWBXBEQSA-N |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Compound Name | 31-nor-Lanost-9(11)-en-3beta-ol |
| Description | 31-nor-lanost-9(11)-en-3beta-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 31-nor-lanost-9(11)-en-3beta-ol can be found in a number of food items such as orange bell pepper, green bell pepper, yellow bell pepper, and garden tomato (variety), which makes 31-nor-lanost-9(11)-en-3beta-ol a potential biomarker for the consumption of these food products. |
| Exact Mass | 398.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.355 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 398.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,5S,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,14,19-24,26,29H,7,9-13,15-17H2,1-6H3/t19-,20?,21?,22-,23+,24+,26+,27-,28+/m1/s1 |
| Smiles | CC1[C@@H]2CCC3[C@@H]4CC[C@@H]([C@]4(CC=C3[C@]2(CC[C@@H]1O)C)C)[C@H](C)CCC=C(C)C |
| Xlogp | 8.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C28H46O |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all