Structure Database (LMSD)

Common Name
7-O-acetyl-19,20-epoxycytochalasin D
Systematic Name
Synonyms
LM ID
LMPK11000024
Formula
C32H39NO8
Exact Mass
Calculate m/z
565.267569
Status
Curated
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)
YHZFHLRLOBSXDU-BVHWIQSUSA-N
InChi (Click to copy)
InChI=1S/C32H39NO8/c1-16-11-10-14-22-25(39-19(4)34)18(3)17(2)24-23(15-21-12-8-7-9-13-21)33-30(37)32(22,24)29(40-20(5)35)26-28(41-26)31(6,38)27(16)36/h7-10,12-14,16-17,22-26,28-29,38H,3,11,15H2,1-2,4-6H3,(H,33,37)/b14-10+/t16-,17+,22-,23-,24-,25+,26-,28-,29+,31-,32-/m0/s1
SMILES (Click to copy)
[C@@H]1(C)C(=C)[C@@H](OC(=O)C)[C@]2([H])C=CC[C@H](C)C(=O)[C@@](O)(C)[C@H]3O[C@@H]3[C@@H](OC(=O)C)[C@@]32C(=O)N[C@@H](CC2C=CC=CC=2)[C@]13[H]

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 547.02
Topological Polar Surface Area 131.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 4.42
Molar Refractivity 151.19

Admin

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