LIPID MAPS

Structure Database (LMSD)

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Common Name

Squamostanin-A

Systematic Name

Synonyms

LM ID

LMPK03000062

Formula

C₃₇H₆₆O₈

Exact Mass

Calculate m/z

638.47577

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

RWQXMMPWGQDJFK-RPOUVYNESA-N

InChi (Click to copy)

InChI=1S/C37H66O8/c1-3-4-5-8-12-16-29(38)17-14-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-30(44-34)18-13-10-7-6-9-11-15-28-26-27(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=C(C(=O)O[C@H]1C)CCCCCCCC[C@H]1CC[C@@H](O1)[C@@H](O)CC[C@@H](O)[C@H]1O[C@H]([C@@H](O)CCC[C@H](O)CCCCCCC)CC1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Annona squamosa (#301693)

Magnoliopsida (#3398)

Two new cytotoxic acetogenins from Annona squamosa.,
J Asian Nat Prod Res, 2009

Pubmed ID: 19408149

Other Databases

PubChem CID

171121158

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

11th Jun 2020

Updated at