Structure Database (LMSD)

Common Name
Dalterpenoid A
Systematic Name
Synonyms
LM ID
LMPR0104050013
Formula
C20H28O3
Exact Mass
Calculate m/z
316.203845
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Abietane diterpenoids [PR010405]

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

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

Other Databases

PubChem CID
170988693

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