LIPID MAPS

Structure Database (LMSD)

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Common Name

Squamoxinone-D

Systematic Name

Synonyms

LM ID

LMPK03000028

Formula

C₃₇H₆₆O₆

Exact Mass

Calculate m/z

606.48594

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

GOJQQOBYCXAKHM-PEANNUOLSA-N

InChi (Click to copy)

InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-33(39)35-26-27-36(43-35)34(40)25-22-19-16-17-20-23-32(38)29-31-28-30(2)42-37(31)41/h16-17,28,30,32-36,38-40H,3-15,18-27,29H2,1-2H3/b17-16+/t30-,32+,33+,34+,35+,36+/m0/s1

SMILES (Click to copy)

[C@@H](CCC/C=C/CC[C@@H](O)CC1C(=O)O[C@@H](C)C=1)([C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC)O1)O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Annona squamosa (#301693)

Magnoliopsida (#3398)

Four cytotoxic annonaceous acetogenins from the seeds of Annona squamosa.,
Nat Prod Res, 2016

Pubmed ID: 26181648

Other Databases

PubChem CID

171121167

Calculated Physicochemical Properties

Heavy Atoms 43

Rings 2

Aromatic Rings 0

Rotatable Bonds 27

Van der Waals Molecular Volume 668.76

Topological Polar Surface Area 100.36

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 6

logP 10.37

Molar Refractivity 179.01

Admin

Created at

6th Jun 2020

Updated at