LIPID MAPS

Structure Database (LMSD)

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Common Name

13,14-dihydro-15-keto-tetranor Prostaglandin D2

Systematic Name

9S-hydroxy-11,15-dioxo-2,3,4,5-tetranor-prostanoic acid

Synonyms

3-[(1R,2R,5S)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]propanoic acid

LM ID

LMFA03010245

Formula

C₁₆H₂₆O₅

Exact Mass

Calculate m/z

298.178025

Sum Composition

FA 16:3;O3

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

unidentified (#32644)

Theoretical Metabolite of PGD2

String Representations

InChiKey (Click to copy)

CIXGXJHOQWHINC-NFAWXSAZSA-N

InChi (Click to copy)

InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-13,15,19H,2-10H2,1H3,(H,20,21)/t12-,13-,15+/m1/s1

SMILES (Click to copy)

[C@H]1(CCC(=O)CCCCC)C(=O)C[C@H](O)[C@@H]1CCC(=O)O

Other Databases

CHEBI ID

193578

PubChem CID

44600450

Cayman ID

13100

Calculated Physicochemical Properties

Heavy Atoms 21

Rings 1

Aromatic Rings 0

Rotatable Bonds 10

Van der Waals Molecular Volume 309.03

Topological Polar Surface Area 91.67

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 5

logP 2.63

Molar Refractivity 78.38

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Created at

21st Nov 2024

Updated at