7-Dehydrocholesterol

HCID 439423CAS 434-16-2

기본 정보

표준 SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UCTLRSWJYQTBFZ-DDPQNLDTSA-N
분자식: C27H44O
평균 분자량: 384.6 g/mol
단동위원소 질량: 384.33921602

이름 및 식별자

우선 이름: 7-Dehydrocholesterol
IUPAC: (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

이름 및 동의어

7-Dehydrocholesterol434-16-2Provitamin D3Cholesta-5,7-dien-3beta-ol7,8-Didehydrocholesterol(3beta)-Cholesta-5,7-dien-3-ol7-DHC5,7-Cholestadien-3-beta-olBK1IU07GKF(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-olcholesta-5,7-dien-3 beta-olDTXSID20861933

이름 더 보기

NSC-18159CHEBI:17759Cholesta-5,7-dien-3-ol, (3beta)-provitamin D(3)(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-((2R)-6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-olRefChem:105986

데이터베이스 식별자

CAS: 434-16-2
PubChem CID: 439423
DTXSID: DTXSID20861933
ChEMBL: CHEMBL1797131
ChEBI: CHEBI:17759
UNII: BK1IU07GKF
EC Number: 207-100-5
Nikkaji: J60.101B

물성

구조 계산 물성

XLogP: 8
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 5
무거운 원자 수: 28
형식 전하: 0
복잡도: 643

실험 및 물리화학적 성질

Solubility1 mg/mL

Melting Point150.5 °C

Physical DescriptionSolid

안전 및 규제

GHS 분류

GHS Classification · 4건

This chemical does not meet GHS hazard criteria for 1.9% (2 of 108) of reports.

H413 (98.1%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 108 reports by companies from 3 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 2 of 108 reports by companies.；There are 2 notifications provided by 106 of 108 reports by companies with hazard statement code(s).；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

Regulatory Information · 2건

Status: Active Update: 18-06-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11283

Cholesta-5,7-dien-3-ol, (3.beta.)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAquatic Chronic 3 (98.1%)

규제 정보

Regulatory Information · 2건

Status: Active Update: 18-06-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11283

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationPrecursor forms of vitamins.

Tissue LocationsAdrenal Gland；Brain；Epidermis；Fibroblasts；Liver；Testis

Cellular LocationsCytoplasm；Endoplasmic reticulum；Extracellular；Membrane

Metabolite Pathways · 1건

Alendronate Action Pathway；Atorvastatin Action Pathway；Cerivastatin Action Pathway；CHILD Syndrome；Cholesteryl ester storage disease；Chondrodysplasia Punctata II, X Linked Dominant (CDPX2)；Desmosterolosis；Fluvastatin Action Pathway；Hyper-IgD syndrome；Hypercholesterolemia；Total 23 pathways, visit the HMDB page for details