LIPID MAPS

Structure Database (LMSD)

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Common Name

Annosquatin-III

Systematic Name

Synonyms

LM ID

LMPK03000073

Formula

C₃₇H₆₆O₈

Exact Mass

Calculate m/z

638.47577

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Annona squamosa (#301693)

Magnoliopsida (#3398)

Three new antitumor annonaceous acetogenins from the seeds of Annona squamosa.,
Nat Prod Res, 2017

Pubmed ID: 28064519

String Representations

InChiKey (Click to copy)

GDTRAXBWDZDZTJ-SXEZBOEDSA-N

InChi (Click to copy)

InChI=1S/C37H66O8/c1-3-4-10-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-30(44-34)18-14-13-17-29(38)16-12-9-7-5-6-8-11-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29?,30+,31+,32-,33-,34-,35-,36-/m0/s1

SMILES (Click to copy)

C1(CCCCCCCCCC(O)CCCC[C@@H]2CC[C@H](O2)[C@@H](O)CC[C@@H]([C@H]2O[C@H]([C@H](O)CCCCC)CC2)O)C(=O)O[C@@H](C)C=1

Other Databases

PubChem CID

171119285

Calculated Physicochemical Properties

Heavy Atoms 45

Rings 3

Aromatic Rings 0

Rotatable Bonds 25

Van der Waals Molecular Volume 676.62

Topological Polar Surface Area 131.89

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 8

logP 9.41

Molar Refractivity 181.46

Admin

Created at

16th Jun 2020

Updated at