Structure Database (LMSD)

Common Name
Dalterpenoid A
Systematic Name
Synonyms
LM ID
LMPR0104050013
Status
Active
Exact Mass
Calculate m/z
316.203845
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
BOWMWLRYFHYBLQ-XFKSJGNHSA-N
InChi (Click to copy)
InChI=1S/C20H28O3/c1-11(2)12-6-7-14-13(8-12)15(21)9-17-19(3,4)18(23)16(22)10-20(14,17)5/h6-8,11,16-18,22-23H,9-10H2,1-5H3/t16-,17+,18+,20-/m0/s1
SMILES (Click to copy)
[C@@H]1(O)[C@@H](O)C[C@@]2(C)C3C=CC(C(C)C)=CC=3C(=O)C[C@]2([H])C1(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Daldinia sp. (#1769485)
Sordariomycetes (#147550)
A new abietane-type diterpenoid and a new long-chain alkenone from fungus Daldinia sp. TJ403-LS1.,
Nat Prod Res, 2020
Pubmed ID: 32643425

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 322.39
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.99
Molar Refractivity 91.76

Admin

Created at
9th Jul 2020
Updated at
9th Jul 2020