기본 정보
- CAS
554-62-1- 표준 SMILES
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO- InChIKey
AERBNCYCJBRYDG-KSZLIROESA-N- 분자식
- C18H39NO3
- 평균 분자량
- 317.5 g/mol
- 단동위원소 질량
- 317.29299411
개요
Phytosphingosine is an amino alcohol, a triol and a sphingoid. It has a role as a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to a N-acyl-beta-D-galactosylphytosphingosine and a sphinganine. It is a conjugate base of a phytosphingosine(1+).
이름 및 식별자
- 우선 이름
- Phytosphingosine
- IUPAC
- (2S,3S,4R)-2-aminooctadecane-1,3,4-triol
- 영어명
- Phytosphingosine
- 분자식
- C18H39NO3
- 분자량
- 317.51
이름 및 동의어
phytosphingosine554-62-1(2S,3S,4R)-2-aminooctadecane-1,3,4-triol4-D-HydroxysphinganineD-Ribo-phytosphingosineC18-PhytosphingosineDS-phytosphingosine4R-hydroxysphinganine(+)-D-ribo-Phytosphingosine1,3,4-Octadecanetriol, 2-amino-, (2S,3S,4R)-GIN46U9Q2QCYTOMIDE PGS
이름 더 보기
4-HYDROXYSPHINGANINEGlycolipidPhytospingosineSalicyl phytosphingosinePHYTOSPHINGOSINE HYDROCHLORIDEPhyto-Shytosphingosine
BIOMIDE PSDTXSID802039514-R-hydroxyoctadecasphinganineCHEBI:469611,3,4-Octadecanetriol, 2-amino-, (2S-(2R*,3R*,4S*))-RefChem:56427DTXCID10126442439-210-6
데이터베이스 식별자
- CAS
554-62-1- PubChem CID
- 122121
- DTXSID
DTXSID80203951- ChEMBL
CHEMBL236036- ChEBI
CHEBI:46961
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 86.7 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 226
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
LipidsLipids -> Sphingolipids [SP] -> Sphingoid bases [SP01] -> 4-Hydroxysphinganines (Phytosphingosines) [SP0103]
CosmeticsSkin conditioning; Hair conditioning
Melting Point102 - 103 °C
Physical DescriptionSolid
Collision Cross Section180.68 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
물리화학적 성질
- 녹는점
- 102 °C · 102 °C
- 끓는 점
- 483.7 · 483.7±40.0 °C(Predicted)
- 밀도
- 0.983 · 0.983
- 증기압
- 0.2 Pa · 0.2Pa at 20℃
- 굴절률
- 9 ° · 9 ° (C=1, Pyridine)
- 저장 조건
- 20 °C · −20°C
- 용해도
- 에탄올에 용해됩니다(최대 2mg/ml).
- 산도 계수 (pKa)
- 11.91 · 11.91±0.45(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H318 (99.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P354+P338, P317, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 122 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 1,3,4-Octadecanetriol, 2-amino-, (2S, 3S, 4R)-
Status: Active Update: 19-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/27327
(2S,3S,4R)-2-aminooctadecane-1,3,4-triol: 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 CategoriesEye Dam. 1 (99.2%)
안전 데이터
- wgk
- 1
- HS 번호
- 29221990
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Tissue LocationsEpidermis
Cellular LocationsExtracellular
용도 및 제조
Household ProductsInformation on 1 consumer products that contain Phytosphingosine in the following categories is provided:
Use ClassificationCosmetics -> Skin conditioning; Hair conditioning
응용 분야
개요Phytosphingosine is a sphingolipid with a hydroxyl group at the C4 position that is found mainly in fungi and plants but also in animals, including humans. It is metabolized to odd-numbered fatty acids with 2-hydroxy palmitic acid as an intermediate. Phytosphingosine dose-dependently induces cell death of CHO cells and inhibits carbachol-induced activation of phospholipase D (PLD) in CHO cells transfected with C. elegans muscarinic acetylcholine receptors. It is essential in the heat stress response in S. cerevisiae. [Matreya, LLC. Catalog No. 1330]
용도Phytosphingosine is a natural anti-microbial compound and it is involved in several cellular processes such as cell differentiation and anti-inflammation.
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