LIPID MAPS

Structure Database (LMSD)

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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

Formula

C₂₉H₃₉O₁₁Cl

Exact Mass

Calculate m/z

598.218093

Status

Active

Show lipids differing only in stereochemistry/bond geometry

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

5283243

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