Structure Database (LMSD)

Common Name
12S-acetoxy-punaglandin 1
Systematic Name
methyl 5S,6R,7R,12S-tetraacetoxy-9-oxo-10-chloro-10Z,14Z,17Z-prostatrienoate-cyclo[8R,12S]
Synonyms
LM ID
LMFA03120028
Status
Active
Exact Mass
Calculate m/z
598.218093
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
WSNKKWSUXVPBMX-QIOHZNKMSA-N
InChi (Click to copy)
InChI=1S/C29H39ClO11/c1-7-8-9-10-11-12-16-29(41-21(5)34)17-22(30)26(36)25(29)28(40-20(4)33)27(39-19(3)32)23(38-18(2)31)14-13-15-24(35)37-6/h8-9,11-12,17,23,25,27-28H,7,10,13-16H2,1-6H3/b9-8-,12-11-/t23-,25+,27+,28+,29+/m0/s1
SMILES (Click to copy)
[C@@]1(OC(=O)C)(C/C=C\C/C=C\CC)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(C)=O)CCCC(=O)OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Carijoa riisei (#360972)
Anthozoa (#6101)
The punaglandins: 10-chloroprostanoids from the octocoral Telesto riisei.,
J Nat Prod, 1994
Pubmed ID: 7857405

Other Databases

LIPIDBANK ID
XPR8016
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 1
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 586.04
Topological Polar Surface Area 148.57
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 11
logP 5.20
Molar Refractivity 149.31

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Created at
-
Updated at
3rd Jun 2021