Structure Database (LMSD)

O H H O HO
Common Name
Periconicin A
Systematic Name
Synonyms
LM ID
LMPR0104350002
Formula
C20H28O3
Exact Mass
Calculate m/z
316.203845
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Fusicoccane diterpenoids [PR010435]

String Representations

InChiKey (Click to copy)
IUXNFOSJQWRNNO-ZFOLLOEKSA-N
InChi (Click to copy)
InChI=1S/C20H28O3/c1-11(2)14-7-8-20(4)9-15-12(3)18(22)19(23)17(15)13(10-21)5-6-16(14)20/h5,10-12,15,17-18,22H,6-9H2,1-4H3/b13-5-/t12-,15+,17-,18-,20-/m0/s1
SMILES (Click to copy)
C1(C=O)=CCC2=C(C(C)C)CC[C@@]2(C)C[C@]2([H])[C@H](C)[C@H](O)C(=O)[C@@]12[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Periconia (#2654149)
Dothideomycetes (#147541)
Diterpenoids.,
Nat Prod Rep, 2005
Pubmed ID: 16193158

Other Databases

CHEBI ID
185839
PubChem CID
10471036

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 333.29
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.76
Molar Refractivity 90.26

Admin

Created at
-
Updated at
23rd Jul 2021