Structure Database (LMSD)

Common Name
Ustusolate F
Systematic Name
Synonyms
LM ID
LMPR0103370009
Formula
C23H28O7
Exact Mass
Calculate m/z
416.183505
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Drimane sesquiterpenoids [PR010337]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aspergillus ustus (#40382)
Eurotiomycetes (#147545)
Antibacterial Drimane Sesquiterpenes from Aspergillus ustus,
J Nat Prod, 2020
Pubmed ID: 33346651

String Representations

InChiKey (Click to copy)
GJXCTYKNVWKUHV-PYOXOKMOSA-N
InChi (Click to copy)
InChI=1S/C23H28O7/c1-21(2)11-8-12-22(3)19(21)16(13-15-14-29-20(27)23(15,22)28)30-18(26)10-7-5-4-6-9-17(24)25/h4-7,9-10,13,16,19,28H,8,11-12,14H2,1-3H3,(H,24,25)/b5-4+,9-6+,10-7+/t16-,19+,22+,23+/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]3(O)C(=O)OCC3=C[C@@H](OC(/C=C/C=C/C=C/C(=O)O)=O)[C@@]2([H])C(C)(C)C1

Other Databases

PubChem CID
100616602

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 412.43
Topological Polar Surface Area 112.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.57
Molar Refractivity 109.67

Admin

Created at
22nd Dec 2020
Updated at
22nd Dec 2020