Structure Database (LMSD)

H HO HO O O H OH N H O
Common Name
Deacetyl-19,20-epoxycytochalasin D
Systematic Name
Synonyms
LM ID
LMPK11000015
Formula
C28H35NO6
Exact Mass
Calculate m/z
481.246439
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
JRLNOGMACNHREC-MOFATFCHSA-N
InChi (Click to copy)
InChI=1S/C28H35NO6/c1-14-9-8-12-18-21(30)16(3)15(2)20-19(13-17-10-6-5-7-11-17)29-26(33)28(18,20)24(32)22-25(35-22)27(4,34)23(14)31/h5-8,10-12,14-15,18-22,24-25,30,32,34H,3,9,13H2,1-2,4H3,(H,29,33)/b12-8+/t14-,15+,18-,19-,20-,21+,22+,24+,25-,27-,28-/m0/s1
SMILES (Click to copy)
[C@@H]1(C)C(=C)[C@@H](O)[C@]2([H])C=CC[C@H](C)C(=O)[C@@](O)(C)[C@H]3O[C@@H]3[C@@H](O)[C@@]32C(=O)N[C@@H](CC2C=CC=CC=2)[C@]13[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Diaporthe sp. (#1756133)
Sordariomycetes (#147550)
Six 19,20-epoxycytochalasans from endophytic Diaporthe sp. RJ-47,
Nat Prod Res, 2020
Pubmed ID: 33325741

Other Databases

PubChem CID
171120011

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 465.52
Topological Polar Surface Area 119.39
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.28
Molar Refractivity 132.09

Admin

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