LIPID MAPS

Structure Database (LMSD)

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Common Name

Dimerostatin

Systematic Name

Synonyms

LM ID

LMPR0103090016

Formula

C₂₁H₂₆O₇

Exact Mass

Calculate m/z

390.167855

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

NCRIAOUYYVDSRN-CGHMMIGKSA-N

InChi (Click to copy)

InChI=1S/C21H26O7/c1-12-6-5-7-16(11-26-15(4)23)9-18(27-20(24)13(2)10-22)19-14(3)21(25)28-17(19)8-12/h7-8,17-19,22H,2-3,5-6,9-11H2,1,4H3/b12-8+,16-7+/t17-,18+,19+/m1/s1

SMILES (Click to copy)

C1=C(C)CCC=C(COC(=O)C)C[C@H](OC(=O)C(=C)CO)[C@H]2C(C(=O)O[C@H]12)=C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Dimerostemma (#182992)

Magnoliopsida (#3398)

Cytotoxic Activity of Germacrane-Type Sesquiterpene Lactones from Dimerostemma aspilioides.,
J Nat Prod, 2020

Pubmed ID: 32496057

Other Databases

PubChem CID

156009772

Calculated Physicochemical Properties

Heavy Atoms 28

Rings 2

Aromatic Rings 0

Rotatable Bonds 7

Van der Waals Molecular Volume 390.19

Topological Polar Surface Area 101.20

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 7

logP 3.31

Molar Refractivity 102.94

Admin

Created at

5th Jun 2020

Updated at