Structure Database (LMSD)

Common Name
Ustusoic acid B
Systematic Name
Synonyms
LM ID
LMPR0103370012
Formula
C23H30O6
Exact Mass
Calculate m/z
402.20424
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)
YOWISNGQSRPIPP-XLDMSTKGSA-N
InChi (Click to copy)
InChI=1S/C23H30O6/c1-5-6-7-8-9-11-18(25)29-17-14-16(15-24)23(28,20(26)27)22(4)13-10-12-21(2,3)19(17)22/h5-9,11,14-15,17,19,28H,10,12-13H2,1-4H3,(H,26,27)/b6-5+,8-7+,11-9+/t17-,19+,22+,23+/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@](O)(C(=O)O)C(C=O)=C[C@@H](OC(/C=C/C=C/C=C/C)=O)[C@@]2([H])C(C)(C)C1

Other Databases

PubChem CID
51693713

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 2
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 416.00
Topological Polar Surface Area 100.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.95
Molar Refractivity 109.96

Admin

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