Monotropein
precursor
Showing entry for Monotropein
Identification
- PhytoHub ID
- PHUB000065
- Name
- Monotropein
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 390.341
- Monoisotopic Mass
- 390.116211528
- Chemical Formula
- C16H22O11
- IUPAC Name
- monotropein
- InChI Key
- HPWWQPXTUDMRBI-NJPMDSMTSA-N
- InChI Identifier
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1
- SMILES
[H][[email protected]]12C=C[[email protected]](O)(CO)[[email protected]@]1([H])[[email protected]](O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O)OC=C2C(O)=O
- Structure
Structure for Monotropein
Calculated Properties
- Solubility (ALOGPS)
- 5.02e+01 g/l
- LogS (ALOGPS)
- -0.89
- LogP (ALOGPS)
- -1.91
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 5
- Polar Surface Area
- 186.36999999999998
- Refractivity
- 85.01739999999998
- Polarizability
- 36.6225388734109
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.9810847602026636
- pKa (strongest acidic)
- 3.9137748463385265
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Precursor
- Family
- Terpenoids
- Class
- Miscellaneous terpenoids
- Sub-class
- Not Available
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| American cranberry | Fruit, Berries | Publications | Show | |
| Bilberry | Fruit, Berries | Publications | Show |
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No inter-individual variations available