LIPID MAPS

Structure Database (LMSD)

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Common Name

Dotistenin

Systematic Name

Synonyms

LM ID

LMPK03000061

Formula

C₃₅H₆₂O₅

Exact Mass

Calculate m/z

562.459725

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

NFUCVCGYTFOYNA-MFWIPORVSA-N

InChi (Click to copy)

InChI=1S/C35H62O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h15,18,28-29,31-34,36-37H,3-14,16-17,19-27H2,1-2H3/b18-15-/t29-,31-,32+,33+,34+/m0/s1

SMILES (Click to copy)

[C@H]1(O[C@H](CC1)[C@H](O)CCCCCCCCCCCCC1C(=O)O[C@@H](C)C=1)[C@@H](O)CC/C=C\CCCCCCCC

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Annona squamosa (#301693)

Magnoliopsida (#3398)

Annonaceous acetogenins: Precursors from the seeds of Annona squamosa,
Phytochem. Letts., 2009

DOI: 10.1016/j.phytol.2008.11.006

Other Databases

PubChem CID

171120109

Calculated Physicochemical Properties

Heavy Atoms 40

Rings 2

Aromatic Rings 0

Rotatable Bonds 25

Van der Waals Molecular Volume 625.37

Topological Polar Surface Area 80.13

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 5

logP 10.33

Molar Refractivity 167.88

Admin

Created at

11th Jun 2020

Updated at