Structure Database (LMSD)

Common Name
Mycalin A
Systematic Name
Synonyms
LM ID
LMPK02000065
Formula
C15H20O3Br4
Exact Mass
Calculate m/z
563.814589
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Halogenated acetogenins [PK02]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycale rotalis (#942647)
Demospongiae (#6042)
Structure and Absolute Configuration of two new Polybrominated CI5 Acetogenins from the Sponge Mycale Rotalis,
J. Chem. Soc. Chem. Comm, 1990

String Representations

InChiKey (Click to copy)
VKCGWMHGGUSMKL-DPFSWFAKSA-N
InChi (Click to copy)
InChI=1S/C15H20Br4O3/c1-3-7(16)12-6-10(20)15(22-12)13(19)14-9(18)5-8(17)11(4-2)21-14/h1,7-15,20H,4-6H2,2H3/t7-,8+,9-,10-,11-,12-,13+,14-,15+/m1/s1
SMILES (Click to copy)
[C@H]1(CC)O[C@@H]([C@H](Br)[C@@H]2[C@H](O)C[C@@H](O2)[C@@H](C#C)Br)[C@H](Br)C[C@@H]1Br

Other Databases

PubChem CID
14777631

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 341.55
Topological Polar Surface Area 42.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.34
Molar Refractivity 107.15

Admin

Created at
15th Sep 2020
Updated at
28th Jan 2021