31-Norcycloartanol
PubChem CID: 157009888
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| Compound Synonyms | 31-Norcycloartanol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | RXPPOAQPYLFCAS-TUHQVYAESA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Compound Name | 31-Norcycloartanol |
| Description | 31-norcycloartanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 31-norcycloartanol can be found in a number of food items such as green bell pepper, red bell pepper, dandelion, and pepper (c. annuum), which makes 31-norcycloartanol a potential biomarker for the consumption of these food products. |
| Exact Mass | 414.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.386 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 414.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,6S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C29H50O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19-25,30H,7-18H2,1-6H3/t20-,21?,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1 |
| Smiles | CC1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CCCC(C)C)C |
| Xlogp | 9.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H50O |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all