Prostaglandin D2

HCID 448457

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Basic information

CAS: 41598-07-6
Standard SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: BHMBVRSPMRCCGG-OUTUXVNYSA-N
Molecular formula: C20H32O5
Average molar mass: 352.5 g/mol
Monoisotopic mass: 352.22497412

Names & identifiers

Preferred name: Prostaglandin D2
IUPAC: (Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid

Names & synonyms

prostaglandin D2PGD241598-07-611-Dehydroprostaglandin F2-alphaBRN 217062311-Dehydroprostaglandin F2alphaRXY07S6CZ211-Dehydroprostaglandin F2 alphaDTXSID30897162(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid(5Z,13E,15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate(5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate

Show more names

9S,15S-dihydroxy-11-oxo-5Z,13E-prostadienoic acidCHEBI:15555(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxoprosta-5,13-dien-1-oic acidProsta-5,13-dien-1-oic acid, 9,15-dihydroxy-11-oxo-, (5Z,9-alpha,13E,15S)-D2, Prostaglandin11 Dehydroprostaglandin F2alpha11 Dehydroprostaglandin F2 alphaF2alpha, 11-Dehydroprostaglandin

Database identifiers

CAS: 41598-07-6
PubChem CID: 448457
DTXSID: DTXSID30897162
ChEMBL: CHEMBL1235252
ChEBI: CHEBI:15555
UNII: RXY07S6CZ2
EC Number: 636-995-9
Nikkaji: J16.416J

Properties

Computed structural propertiesFilling in

XLogP: 2.6
Topological polar surface area: 94.8 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 12
Heavy atoms: 25
Formal charge: 0
Complexity: 469

Experimental & physicochemical properties

Melting Point56 - 57 °C

Physical DescriptionSolid

Collision Cross Section · 3 items

196.63 Å² [M+Na]+ [CCS Type: DT; Method: stepped-field]

192.4 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]；186.17 Å² [M-H2O-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

189.4 Å² [M-H]-；195.4 Å² [M+Na]+

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]

P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Repr. 1B (100%)

Chemistry & industry

Pharmacology

Tissue LocationsAdipose Tissue；Brain；Epidermis；Liver；Neuron；Platelet；Smooth Muscle；Spleen

Cellular LocationsCytoplasm；Endoplasmic reticulum；Extracellular；Membrane

Metabolite Pathways · 1 item

Acetaminophen Action Pathway；Acetylsalicylic Acid Action Pathway；Antipyrine Action Pathway；Antrafenine Action Pathway；Arachidonic Acid Metabolism；Bromfenac Action Pathway；Carprofen Action Pathway；Celecoxib Action Pathway；Diclofenac Action Pathway；Diflunisal Action Pathway；Total 43 pathways, visit the HMDB page for details