Structure Database (LMSD)

H HO HO O O OH OH H N H O
Common Name
Deacetyl-19-epi-cytochalasin P1
Systematic Name
Synonyms
LM ID
LMPK11000014
Formula
C28H37NO7
Exact Mass
Calculate m/z
499.257004
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)
VONKVCPSJREWST-BGYXLGGQSA-N
InChi (Click to copy)
InChI=1S/C28H37NO7/c1-14-9-8-12-17-22(31)26(3,34)15(2)19-18(13-16-10-6-5-7-11-16)29-25(33)28(17,19)23(32)20-24(36-20)27(4,35)21(14)30/h5-8,10-12,14-15,17-20,22-24,31-32,34-35H,9,13H2,1-4H3,(H,29,33)/b12-8+/t14-,15-,17-,18-,19-,20+,22-,23+,24-,26+,27-,28-/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](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
171120012

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 5
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 476.95
Topological Polar Surface Area 139.62
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 2.76
Molar Refractivity 134.09

Admin

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