Structure Database (LMSD)

Common Name
Goniocin
Systematic Name
Synonyms
LM ID
LMPK03000041
Formula
C37H64O7
Exact Mass
Calculate m/z
620.465205
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Annonaceae acetogenins [PK03]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Goniothalamus giganteus (#261092)
Magnoliopsida (#3398)
Goniocin from Goniothalamus giganteus: The first tri-THF annonaceous acetogenin,
Tetrahedron Letts, 1994

String Representations

InChiKey (Click to copy)
QOHIAVFHDGKALR-UNIHDILDSA-N
InChi (Click to copy)
InChI=1S/C37H64O7/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)32-21-22-35(43-32)36-24-23-34(44-36)33-20-19-30(42-33)17-14-12-13-16-29(38)26-28-25-27(2)41-37(28)40/h25,27,29-36,38-39H,3-24,26H2,1-2H3/t27-,29+,30-,31+,32+,33+,34+,35+,36+/m0/s1
SMILES (Click to copy)
C1=C(C[C@H](O)CCCCC[C@H]2CC[C@@H](O2)[C@H]2CC[C@@H](O2)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCCCC)C(=O)O[C@H]1C

Other Databases

PubChem CID
11104100

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 4
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 655.47
Topological Polar Surface Area 102.73
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 10.45
Molar Refractivity 178.11

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Created at
8th Jun 2020
Updated at
8th Jun 2020