Structure Database (LMSD)

Common Name
7-O-acetyl-19-epi-cytochalasin P1
Systematic Name
Synonyms
LM ID
LMPK11000019
Formula
C32H41NO9
Exact Mass
Calculate m/z
583.278134
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)
GNJAKHROYCBGQY-MSEVSQDISA-N
InChi (Click to copy)
InChI=1S/C32H41NO9/c1-16-11-10-14-21-26(40-18(3)34)30(5,38)17(2)23-22(15-20-12-8-7-9-13-20)33-29(37)32(21,23)28(41-19(4)35)24-27(42-24)31(6,39)25(16)36/h7-10,12-14,16-17,21-24,26-28,38-39H,11,15H2,1-6H3,(H,33,37)/b14-10+/t16-,17-,21-,22-,23-,24-,26-,27-,28+,30+,31-,32-/m0/s1
SMILES (Click to copy)
[C@@H]1(C)[C@](O)(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 42
Rings 5
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 558.45
Topological Polar Surface Area 151.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 3.90
Molar Refractivity 153.18

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