LIPID MAPS

Structure Database (LMSD)

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Common Name

Ustusolate G

Systematic Name

Synonyms

LM ID

LMPR0103370010

Formula

C₂₁H₂₈O₇

Exact Mass

Calculate m/z

392.183505

Status

Active

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)

MKLWBFOSJJEDLZ-VOKKDBSISA-N

InChi (Click to copy)

InChI=1S/C21H28O7/c1-19(2)9-6-10-20(3)17(19)14(11-13-12-27-18(25)21(13,20)26)28-16(24)8-5-4-7-15(22)23/h5,8,11,14,17,26H,4,6-7,9-10,12H2,1-3H3,(H,22,23)/b8-5+/t14-,17+,20+,21+/m1/s1

SMILES (Click to copy)

C1C[C@]2(C)[C@@]3(O)C(=O)OCC3=C[C@@H](OC(/C=C/CCC(=O)O)=O)[C@@]2([H])C(C)(C)C1

Other Databases

PubChem CID

170988464

Calculated Physicochemical Properties

Heavy Atoms 28

Rings 3

Aromatic Rings 0

Rotatable Bonds 6

Van der Waals Molecular Volume 383.11

Topological Polar Surface Area 112.20

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 7

logP 3.24

Molar Refractivity 100.62

Admin

Created at

22nd Dec 2020

Updated at