Structure Database (LMSD)

Common Name
Actinospene
Systematic Name
Synonyms
LM ID
LMPK04000047
Formula
C38H55NO15
Exact Mass
Calculate m/z
765.357174
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Macrolides and lactone polyketides [PK04]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Actinokineospora spheciospongiae (#909613)
Actinomycetes (#1760)
The Discovery of Actinospene, a New Polyene Macrolide with Broad Activity against Plant Fungal Pathogens and Pathogenic Yeasts.,
Molecules, 2021
Pubmed ID: 34834113

String Representations

InChiKey (Click to copy)
SDFYGRPVFFYRKF-UAGQYMCFSA-N
InChi (Click to copy)
InChI=1S/C38H55NO15/c1-6-18(3)30-19(4)12-9-11-17(2)10-7-8-13-22(50-37-29(43)28(42)26(39)20(5)49-37)15-23-25(35(45)46)27(41)34(44)38(48,54-23)16-21(40)14-24-31(51-24)32-33(52-32)36(47)53-30/h6-13,19-34,37,40-44,48H,14-16,39H2,1-5H3,(H,45,46)/b10-7+,12-9+,13-8+,17-11+,18-6+/t19-,20-,21-,22+,23-,24+,25-,26-,27+,28+,29+,30+,31-,32+,33-,34-,37-,38?/m0/s1
SMILES (Click to copy)
C1([C@H]2O[C@@H]2[C@H]2O[C@@H]2C[C@H](O)CC2(O)O[C@@H](C[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](N)[C@H](C)O3)C=CC=CC(C)=CC=C[C@@H]([C@@H](/C(=C/C)/C)O1)C)[C@H](C(=O)O)[C@@H](O)[C@@H]2O)=O

Other Databases

PubChem CID
171119180

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 5
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 728.53
Topological Polar Surface Area 269.96
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 4.47
Molar Refractivity 197.18

Admin

Created at
14th Dec 2021
Updated at
14th Dec 2021