Structure Database (LMSD)

Common Name
Novaxenicin B
Systematic Name
Synonyms
LM ID
LMPR01040141
Status
Active
Exact Mass
Calculate m/z
366.20424
Formula
C20H30O6
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]

String Representations

InChiKey (Click to copy)
CWQXZHGXSAZDMP-MHBSPTNUSA-N
InChi (Click to copy)
InChI=1S/C20H30O6/c1-10-7-15-17(25-15)20(4,23)6-5-11-12-8-14(16(21)19(2,3)22)26-18(12)24-9-13(10)11/h8,11,13-18,21-23H,1,5-7,9H2,2-4H3/t11-,13+,14-,15-,16?,17-,18+,20+/m1/s1
SMILES (Click to copy)
[C@@]12([H])C3=C[C@]([H])(C(O)C(C)(O)C)O[C@]3([H])OC[C@@]1([H])C(=C)C[C@H]1O[C@H]1[C@](O)(C)CC2

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Xenia (#86539)
Anthozoa (#6101)
Diterpenoids.,
Nat Prod Rep, 2007
Pubmed ID: 18033582

Other Databases

PubChem CID
16066859

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 352.58
Topological Polar Surface Area 95.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.58
Molar Refractivity 98.33

Admin

Created at
11th May 2021
Updated at
11th May 2021