Santalol (alpha and beta)
PubChem CID: 24832101
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| Compound Synonyms | santalol (alpha and beta), Santalol, alpha- and beta-, FEMA No. 3006, EINECS 234-262-4, NSC 66445, Santalol (alpha and beta) (natural), UNII-1DGG9VW8SA, 1DGG9VW8SA |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Description | Santalol (alpha and beta) is also known as santalol (α and β). Santalol (alpha and beta) is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Santalol (alpha and beta) is a sweet, deep, and sandalwood tasting compound found in wild celery, which makes santalol (alpha and beta) a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (Z)-5-[(1S,3R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-en-1-ol, (Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDCTURIGCBTRQI-DUVCVOTCSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 8.0 |
| Synonyms | Santalol, Santalol, alpha- and beta-, Santalol (a and b), Santalol (α and β) |
| Compound Name | Santalol (alpha and beta) |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.078114400000002 |
| Inchi | InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3, 1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3, 5,13-14,16H,2,4,6-10H2,1,3H3/b10-5-, 11-5-/t11?,12-,13?,14+,15?, 13-,14+,15+/m01/s1 |
| Smiles | C/C(=C/CC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)/CO.C/C(=C/CC[C@@]1(C2C[C@@H]3C1(C3C2)C)C)/CO |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Longiligulare (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Amomum Xanthioides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients