LIPID MAPS

Structure Database (LMSD)

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Common Name

Ustusoic acid A

Systematic Name

Synonyms

LM ID

LMPR0103370011

Formula

C₂₃H₃₂O₆

Exact Mass

Calculate m/z

404.21989

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

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)

WQJXWXRSOBXAGZ-XLDMSTKGSA-N

InChi (Click to copy)

InChI=1S/C23H32O6/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/h5-9,11,14,17,19,24,28H,10,12-13,15H2,1-4H3,(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(CO)=C[C@@H](OC(/C=C/C=C/C=C/C)=O)[C@@]2([H])C(C)(C)C1

Other Databases

PubChem CID

97423496

Calculated Physicochemical Properties

Heavy Atoms 29

Rings 2

Aromatic Rings 0

Rotatable Bonds 7

Van der Waals Molecular Volume 418.64

Topological Polar Surface Area 104.06

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 6

logP 4.02

Molar Refractivity 111.47

Admin

Created at

22nd Dec 2020

Updated at