Structure Database (LMSD)

Common Name
Novaxenicin A
Systematic Name
Synonyms
LM ID
LMPR0104420001
Status
Active
Exact Mass
Calculate m/z
348.193675
Formula
C20H28O5
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)
PVAIAJLEMKCLCA-VQWSFFERSA-N
InChi (Click to copy)
InChI=1S/C20H28O5/c1-10-7-14-17(23-14)20(4,21)6-5-11-12-8-15(16-19(2,3)25-16)24-18(12)22-9-13(10)11/h8,11,13-18,21H,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@]4([H])C(C)(C)O4)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

CHEBI ID
187657
PubChem CID
42608256

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 331.43
Topological Polar Surface Area 67.89
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.63
Molar Refractivity 94.98

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Created at
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Updated at
11th May 2021