uspto-grants-2006_08 · 10.6084/m9.figshare.5104873.v1 · US07084136B2
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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
- XLogP
- 2.6
- 极性表面积
- 94.8 Ų
- 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
Melting Point
56 - 57 °C
Physical Description
Solid
Collision Cross Section
196.63 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]
192.4 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]；186.17 Ų [M-H2O-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
189.4 Ų [M-H]-；195.4 Ų [M+Na]+
GHS
GHS分类
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
Hazard Classes and Categories
Acute Tox. 4 (100%)；Repr. 1B (100%)
PHARMACOLOGY
药理信息
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
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
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