Prostaglandin D2

HCID 448457CAS 41598-07-6

기본 정보

표준 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
분자식: C20H32O5
평균 분자량: 352.5 g/mol
단동위원소 질량: 352.22497412

이름 및 식별자

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

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 94.8 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 5
회전 가능 결합 수: 12
무거운 원자 수: 25
형식 전하: 0
복잡도: 469

실험 및 물리화학적 성질

Melting Point56 - 57 °C

Physical DescriptionSolid

Collision Cross Section · 3건

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]+

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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

화학 및 산업

약리 정보

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

Cellular LocationsCytoplasm；Endoplasmic reticulum；Extracellular；Membrane

Metabolite Pathways · 1건

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