Structure Database (LMSD)

Common Name
18-deoxy-21-oxo-deacetyl-19,20-epoxycytochalasin N
Systematic Name
Synonyms
LM ID
LMPK11000029
Formula
C28H35NO6
Exact Mass
Calculate m/z
481.246439
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Cytochalasins [PK11]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Xylaria curta (#42375)
Sordariomycetes (#147550)
Six 19,20-epoxycytochalasans from endophytic Diaporthe sp. RJ-47,
Nat Prod Res, 2020
Pubmed ID: 33325741

String Representations

InChiKey (Click to copy)
OTCGMUXCJDAGIF-IIDIGJSOSA-N
InChi (Click to copy)
InChI=1S/C28H35NO6/c1-14-9-8-12-17-23(31)27(4)26(3,35-27)22-18(13-16-10-6-5-7-11-16)29-25(33)28(17,22)24(32)21-20(34-21)15(2)19(14)30/h5-8,10-12,14-15,17-23,30-31H,9,13H2,1-4H3,(H,29,33)/b12-8+/t14-,15+,17-,18-,19+,20+,21-,22+,23-,26+,27-,28-/m0/s1
SMILES (Click to copy)
[C@@]12(O[C@@]1(C)[C@@H](O)[C@]1([H])C=CC[C@H](C)[C@@H](O)[C@@H](C)[C@H]3O[C@@H]3C(=O)[C@@]31C(=O)N[C@@H](CC1C=CC=CC=1)[C@]23[H])C

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 6
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 455.80
Topological Polar Surface Area 111.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.80
Molar Refractivity 130.74

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Created at
17th Dec 2020
Updated at
17th Dec 2020