Structure Database (LMSD)

Common Name
Flakinin A
Systematic Name
Synonyms
LM ID
LMPR0103540002
Formula
C15H20O5
Exact Mass
Calculate m/z
280.131075
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Picrotoxane sesquiterpenoids [PR010354]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dendrobium (#37818)
Magnoliopsida (#3398)
Natural sesquiterpenoids.,
Nat Prod Rep, 2001
Pubmed ID: 11820763

String Representations

InChiKey (Click to copy)
ARTRGGOHXKOVOA-MPGIMBTLSA-N
InChi (Click to copy)
InChI=1S/C15H20O5/c1-5(2)8-9-10-7(19-14(9)18)4-6-13(17)20-12(11(8)16)15(6,10)3/h5-12,16H,4H2,1-3H3/t6-,7-,8+,9+,10+,11-,12-,15+/m1/s1
SMILES (Click to copy)
[C@]12([H])OC(=O)[C@@]3([H])C[C@@H]4[C@]([H])([C@@]13C)[C@@H](C(=O)O4)[C@H](C(C)C)[C@H]2O

Other Databases

CHEBI ID
179838
PubChem CID
10588810

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 257.29
Topological Polar Surface Area 76.97
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 1.60
Molar Refractivity 68.82

Admin

Created at
-
Updated at
23rd Jul 2021