Structure Database (LMSD)

Common Name
5,6-dihydro-7-oxo-19,20-epoxycytochalasin C
Systematic Name
Synonyms
LM ID
LMPK11000027
Formula
C30H37NO7
Exact Mass
Calculate m/z
523.257004
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)
PAWKTQMFPZJNQO-YATVVXOVSA-N
InChi (Click to copy)
InChI=1S/C30H37NO7/c1-15-10-9-13-20-23(33)17(3)16(2)22-21(14-19-11-7-6-8-12-19)31-28(35)30(20,22)27(37-18(4)32)24-26(38-24)29(5,36)25(15)34/h6-9,11-13,15-17,20-22,24,26-27,36H,10,14H2,1-5H3,(H,31,35)/b13-9+/t15-,16+,17+,20-,21-,22-,24-,26-,27+,29-,30-/m0/s1
SMILES (Click to copy)
[C@@H]1(C)[C@@H](C)C(=O)[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]

Other Databases

PubChem CID
171119090

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 5
Aromatic Rings 1
Rotatable Bonds 4
Van der Waals Molecular Volume 506.27
Topological Polar Surface Area 122.30
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 3.85
Molar Refractivity 140.15

Admin

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