Structure Database (LMSD)

Common Name
Xylopien
Systematic Name
Synonyms
LM ID
LMPK03000065
Formula
C37H68O7
Exact Mass
Calculate m/z
624.496505
Status
Active
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
Xylopia aromatica (#1005655)
Magnoliopsida (#3398)
Two new bioactive monotetrahydrofuran Annonaceous acetogenins from the bark of Xylopia aromatica.,
J Nat Prod, 1994
Pubmed ID: 7714532

String Representations

InChiKey (Click to copy)
FLGJLHYPJANKIX-ZRIHOTOYSA-N
InChi (Click to copy)
InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-33(40)35-25-26-36(44-35)34(41)24-18-15-14-16-20-31(38)21-19-22-32(39)28-30-27-29(2)43-37(30)42/h12-13,29-36,38-41H,3-11,14-28H2,1-2H3/b13-12-/t29-,30?,31?,32+,33+,34+,35+,36+/m0/s1
SMILES (Click to copy)
C1C(C[C@H](O)CCCC(O)CCCCCC[C@@H](O)[C@@H]2O[C@@H]([C@H](O)CC/C=C\CCCCCCCCCC)CC2)C(=O)O[C@H]1C

Other Databases

PubChem CID
171121379

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 680.19
Topological Polar Surface Area 120.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 9.70
Molar Refractivity 180.94

Admin

Created at
11th Jun 2020
Updated at
11th Jun 2020