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PGB1

PGB1 structure

CAS No:
13345-51-2
Formula:
C20H32O4
Chemical Name:
PGB1
Synonyms:
Prosta-8(12),13-dien-1-oic acid,15-hydroxy-9-oxo-,(13E,15S)-;1-Cyclopentene-1-heptanoic acid,2-(3-hydroxy-1-octenyl)-5-oxo-;(13E,15S)-15-Hydroxy-9-oxoprosta-8(12),13-dien-1-oic acid;Prostaglandin B1;PGB1;Prostaglandin E1-278;PGE1-278;15-Hydroxy-9-oxoprosta-8(12),13-dienoic acid;15α-Hydroxy-9-ketoprosta-8(12),13-dienoic acid;15α-Hydroxy-9-oxo-8(12),13E-prostadienoic acid;1811-73-0;13345-42-1;16363-22-7;28548-74-5
Categories:
Analytical Chemistry > Standard

Description

Solid

Prostaglandin B1 is a member of the class of prostaglandins B that is prosta-8(12),13-dien-1-oic acid carrying oxo and hydroxy substituents at positions 9 and 15 respectively (the 13E,15S-stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a prostaglandin B1(1-).

PGB1 Basic Attributes

Molecular Weight：

336.47

Exact Mass：

336.47

EC Number：

234-237-8

UNII：

1TYI1PJ64T

DSSTox ID：

DTXSID70192547

HScode：

2937500000

Characteristics

PSA：

74.6

XLogP3：

3.56

Appearance：

white to light yellow powder

Density：

1.101±0.06 g/cm3(Predicted)

Boiling Point：

531.4±43.0 °C(Predicted)

Flash Point：

289.2±24.7 °C

Refractive Index：

1.549

Water Solubility：

acetone: 20 mg/mL, clear, colorless to very faintly yellow

Storage Conditions：

−20°C

Vapor Pressure：

1.65E-13mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

safety instructions：

22-24/25

Drug Information

MeSH Entry Terms：

PGB1

PGB1 Use and Manufacturing

Uses

This eicosanoid (FWB1 (free-acid) = 336.47 g/mol; CAS 13345-51-2, for PGB1, and 39306-29-1, for Bx) is a metabolite of prostaglandin E1: prostaglandin Bx is an oligomer of prostaglandin B1. The X-ray crystal structure of prostaglandin B1 suggests this prostaglandin has an unusual L-shaped configuration, with the a and w side chains roughly perpendicular to one another. The 15-hydroxyl group, which is normally directed away from the centroid of the prostaglandin in the standard hairpin mod

Use Classification：

Fatty Acyls [FA] -> Eicosanoids [FA03] -> Prostaglandins [FA0301]

Computed Properties

Molecular Weight:336.5
XLogP3:4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:13
Exact Mass:336.23005950
Monoisotopic Mass:336.23005950
Topological Polar Surface Area:74.6
Heavy Atom Count:24
Complexity:462
Defined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes