Structure Database (LMSD)

Common Name
Novaxenicin C
Systematic Name
Synonyms
LM ID
LMPR01040142
Status
Active
Exact Mass
Calculate m/z
382.199155
Formula
C20H30O7
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)
MQIRKBSTEITVIF-APHMRBDOSA-N
InChi (Click to copy)
InChI=1S/C20H30O7/c1-10-7-15-17(26-15)20(4,25)6-5-11(13(10)9-21)12-8-14(27-18(12)23)16(22)19(2,3)24/h8,11,13-17,21-22,24-25H,1,5-7,9H2,2-4H3/t11-,13+,14-,15-,16?,17-,20+/m1/s1
SMILES (Click to copy)
[C@@]1([H])(C2=C[C@]([H])(C(O)C(C)(O)C)OC2=O)CC[C@@](O)(C)[C@@H]2O[C@@H]2CC(=C)[C@]1([H])CO

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
21778842

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 371.09
Topological Polar Surface Area 121.82
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 2.46
Molar Refractivity 100.17

Admin

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