Structure Database (LMSD)

Common Name
punaglandin 7
Systematic Name
methyl 7S-acetoxy-9-oxo-10-chloro-12S-hydroxy-5Z,10E,14Z,17Z-prostatetraenoate-cyclo[8R,12S]
Synonyms
LM ID
LMFA03120044
Formula
C23H31O6Cl
Exact Mass
Calculate m/z
438.180918
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Clavulones [FA0312]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]
Halogenated fatty acids [FA0109]
Carbocyclic fatty acids [FA0114]

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

String Representations

InChiKey (Click to copy)
NIDLGDABFKVBNX-HTGIGNFXSA-N
InChi (Click to copy)
InChI=1S/C23H31ClO6/c1-4-5-6-7-8-12-15-23(28)16-18(24)22(27)21(23)19(30-17(2)25)13-10-9-11-14-20(26)29-3/h5-6,8,10,12-13,16,19,21,28H,4,7,9,11,14-15H2,1-3H3/b6-5-,12-8-,13-10-/t19-,21-,23+/m0/s1
SMILES (Click to copy)
[C@@]1(O)(C/C=C\C/C=C\CC)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(=O)C)/C=C\CCCC(=O)OC

Other Databases

CHEBI ID
169636
LIPIDBANK ID
XPR8032
PubChem CID
5283259

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 443.57
Topological Polar Surface Area 89.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.75
Molar Refractivity 116.77

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Created at
-
Updated at
3rd Jun 2021