Structure Database (LMSD)

Common Name
19-epi-cytochalasin P1
Systematic Name
Synonyms
LM ID
LMPK11000016
Formula
C30H39NO8
Exact Mass
Calculate m/z
541.267569
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)
TUGYZQLJUCRIQE-FRHZYSCKSA-N
InChi (Click to copy)
InChI=1S/C30H39NO8/c1-15-10-9-13-19-24(34)28(4,36)16(2)21-20(14-18-11-7-6-8-12-18)31-27(35)30(19,21)26(38-17(3)32)22-25(39-22)29(5,37)23(15)33/h6-9,11-13,15-16,19-22,24-26,34,36-37H,10,14H2,1-5H3,(H,31,35)/b13-9+/t15-,16-,19-,20-,21-,22-,24-,25-,26+,28+,29-,30-/m0/s1
SMILES (Click to copy)
[C@@H]1(C)[C@](O)(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](OC(=O)C)[C@@]32C(=O)N[C@@H](CC2C=CC=CC=2)[C@]13[H]

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 1
Rotatable Bonds 4
Van der Waals Molecular Volume 517.70
Topological Polar Surface Area 145.69
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.33
Molar Refractivity 143.64

Admin

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