Structure Database (LMSD)

Common Name
tetranor-PGDM
Systematic Name
9S-hydroxy-11,15-dioxo-2,3,4,5-tetranor-prostan-1,20-dioic acid
Synonyms
LM ID
LMFA03010221
Formula
C16H24O7
Exact Mass
Calculate m/z
328.152205
Sum Composition
FA 16:4;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Prostaglandins [FA0301]
Fatty Acids and Conjugates [FA01]
Carbocyclic fatty acids [FA0114]
Hydroxy fatty acids [FA0105]
Oxo fatty acids [FA0106]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Tetranor PGDM, an abundant urinary metabolite reflects biosynthesis of prostaglandin D2 in mice and humans.,
J Biol Chem, 2008
Pubmed ID: 17993463

String Representations

InChiKey (Click to copy)
VNJBSPJILLFAIC-BZPMIXESSA-N
InChi (Click to copy)
InChI=1S/C16H24O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-12,14,19H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,14+/m1/s1
SMILES (Click to copy)
[C@H]1(CCC(=O)CCCCC(=O)O)C(=O)C[C@H](O)[C@@H]1CCC(=O)O

Other Databases

CHEBI ID
165343
PubChem CID
44600448
Cayman ID
12850

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 323.97
Topological Polar Surface Area 128.97
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 1.70
Molar Refractivity 80.34

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Created at
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Updated at
15th Nov 2024