$反应SMILES：CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O$

HCID448457

Prostaglandin D2

(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid

C20H32O5352.5 g/molCAS 41598-07-6

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IDENTITY

结构与身份

标准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
分子式: C20H32O5
平均分子量: 352.5 g/mol
单同位素质量: 352.22497412

COMPUTED

结构计算性质

已同步

XLogP: 2.6
极性表面积: 94.8 Å²
氢键供体: 3
氢键受体: 5
可旋转键: 12
重原子: 25
形式电荷: 0
复杂度: 469

PROPERTIES

实验与物化性质

来源：PubChem

Melting Point

56 - 57 °C

Physical Description

Solid

Collision Cross Section

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]+

GHS

GHS分类

来源：PubChem

GHS Classification

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.

HAZARDS

危害信息

来源：PubChem

Hazard Classes and Categories

Acute Tox. 4 (100%)；Repr. 1B (100%)

PHARMACOLOGY

药理信息

来源：PubChem

Tissue Locations

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

Cellular Locations

Cytoplasm；Endoplasmic reticulum；Extracellular；Membrane

Metabolite Pathways

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

ALIASES

名称与别名

共 95 条

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-dienoate9S,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

REACTIONS

参与反应

5 条

全部作为反应物作为生成物作为试剂作为催化剂作为溶剂

HRID258641

uspto-grants-1977_07

作为反应物

uspto-grants-1977_07 · 10.6084/m9.figshare.5104873.v1 · US04033989

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HRID328229

uspto-grants-1977_04

作为反应物

uspto-grants-1977_04 · 10.6084/m9.figshare.5104873.v1 · US04016184

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HRID866510

uspto-grants-1978_07

作为反应物

uspto-grants-1978_07 · 10.6084/m9.figshare.5104873.v1 · US04099014

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HRID1075617

uspto-grants-1999_05

作为反应物

uspto-grants-1999_05 · 10.6084/m9.figshare.5104873.v1 · US05905091

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HRID1085044

uspto-grants-1991_04

作为反应物

uspto-grants-1991_04 · 10.6084/m9.figshare.5104873.v1 · US05008243

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