LIPID MAPS

Structure Database (LMSD)

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Common Name

PGB1

Systematic Name

9-oxo-15S-hydroxy-8(12),13E-prostadienoic acid

Synonyms

Prostaglandin B1, PGE1-278

LM ID

LMFA03010131

Formula

C₂₀H₃₂O₄

Exact Mass

Calculate m/z

336.23006

Sum Composition

FA 20:4;O2

Status

Active

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Main

Classification

String Representations

InChiKey (Click to copy)

YBHMPNRDOVPQIN-VSOYFRJCSA-N

InChi (Click to copy)

InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1

SMILES (Click to copy)

C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1CCCCCCC(=O)O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Absolute configuration of the prostaglandins.,
Nature, 1966

Pubmed ID: 4290612

Other Databases

KEGG ID

C00959

HMDB ID

HMDB0002982

CHEBI ID

27624

LIPIDBANK ID

XPR1100

PubChem CID

5280388

Cayman ID

11110

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 1

Aromatic Rings 0

Rotatable Bonds 13

Van der Waals Molecular Volume 366.80

Topological Polar Surface Area 74.60

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 4.85

Molar Refractivity 96.41

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Created at

Updated at

2nd Aug 2024