Basic information
- CAS
6831-10-3- Standard SMILES
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@H]4O[C@H]4[C@H](O)[C@@]3(C)C[C@H]12- InChIKey
XPNBRTWIMIGGMT-MIPSWGQUSA-N- Molecular formula
- C15H20O4
- Average molar mass
- 264.32 g/mol
- Monoisotopic mass
- 264.13615911
Overview
amaralin has been reported in Helenium amarum with data available.
Names & identifiers
- Preferred name
- Amaralin
- IUPAC
- (1S,3R,7S,9R,10S,11R,13S,14R)-14-hydroxy-1,9-dimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-5-one
Names & synonyms
Amaralin(1aR,1bS,2R,3aS,6aR,7aS,8R,8aS)-8-hydroxy-2,7a-dimethyl-6-methylidene-1a,1b,2,3,3a,6a,7,7a,8,8a-decahydrooxireno[1,2]azuleno[6,5-b]furan-5(6H)-oneorb1986564AKOS040750386LMPR0103420002C09291T29947Q27105740
Database identifiers
- CAS
6831-10-3- PubChem CID
- 100302
- ChEMBL
CHEMBL490323- Nikkaji
- J15.245E
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 59.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 473
Experimental & physicochemical properties
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C15 isoprenoids (sesquiterpenes) [PR0103]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…