Structure Database (LMSD)

H O H O O O OH H N H O
Common Name
8-desoxy-19,20-epoxycytochalasin C
Systematic Name
Synonyms
LM ID
LMPK11000023
Formula
C30H37NO6
Exact Mass
Calculate m/z
507.262089
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)
ABSZCAQHXWKEEY-NILIJMHGSA-N
InChi (Click to copy)
InChI=1S/C30H37NO6/c1-15-10-9-13-21-25(34)17(3)16(2)23-22(14-20-11-7-6-8-12-20)31-29(35)30(21,23)28(36-19(5)32)27-26(37-27)18(4)24(15)33/h6-9,11-13,15,18,21-23,25-28,34H,10,14H2,1-5H3,(H,31,35)/b13-9+/t15-,18+,21-,22-,23-,25+,26+,27-,28+,30-/m0/s1
SMILES (Click to copy)
C1(C)=C(C)[C@@H](O)[C@]2([H])C=CC[C@H](C)C(=O)[C@@]([H])(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]

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

Other Databases

PubChem CID
171119149

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 5
Aromatic Rings 1
Rotatable Bonds 4
Van der Waals Molecular Volume 497.48
Topological Polar Surface Area 105.23
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 4.59
Molar Refractivity 139.74

Admin

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