Retinyl acetate - from Synthetic, crystalline solid or supercooled liquid , CAS No.127-47-9

CAS: 127-47-9 Cat. No.: R431692 분자식: C₂₂H₃₂O₂ 분자량: 328.49 Beilstein Registry Number: 1915439 EC 번호: 204-844-2

등급 & 순도 from Synthetic, crystalline solid or supercooled liquid

Synonyms

DTXSID6021240 | Vitamin A acetate 10 microg/mL in Acetonitrile | Myvax (VAN) | NCGC00090756-09 | Tox21_201423 | trans-Retinyl acetate | VitaminAacetate | BDBM50442911 | RETINYL ACETATE [USP-RS] | NCGC00090756-02 | NCGC00090756-06 | trans-Vitamin A acetate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Vitamin A usually occurs in food as retinyl esters, which are the pre-formed sources of vitamin A. Retinyl acetate exists as yellow crystals and is insoluble in water. It is soluble in ethanol and oils.

Application

Retinyl acetate has been used: to study its effects on cochlear development in mice as a component of an internal standard to quantify antioxidants in yolk as an internal standard to determine serum retinol concentration

사양

동의어

DTXSID6021240 | Vitamin A acetate 10 microg/mL in Acetonitrile | Myvax (VAN) | NCGC00090756-09 | Tox21_201423 | trans-Retinyl acetate | VitaminAacetate | BDBM50442911 | RETINYL ACETATE [USP-RS] | NCGC00090756-02 | NCGC00090756-06 | trans-Vitamin A acetate

사양 및 순도

from Synthetic, crystalline solid or supercooled liquid

생화학 및 생리적 메커니즘

Retinal, retinol and retinoic acid are the aldehyde, alcohol and acid forms of vitamin A. The retinoids exist as many geometric isomers due to the unsaturated bonds in the aliphatic chain. Retinoids also exist as retinyl esters such as retinyl propionat

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

from Synthetic

이름과 식별자

Pubchem Sid

508816567

정식 스마일

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C

IUPAC Name

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate

InChIKey

QGNJRVVDBSJHIZ-QHLGVNSISA-N

INCHI

1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+

이성체 SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/COC(=O)C)/C)/C

WGK 독일

2

RTECS

VH6825000

분자량

328.49

Beilstein

1915439

Reaxy-Rn

1915438

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1915438&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Prenol lipids
      • Subclass Retinoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Retinoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Retinoids
• Alternative Parents: Diterpenoids Fatty alcohol esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Retinoid skeleton - Diterpenoid - Fatty alcohol ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof.
• External Descriptors: Retinoids

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

관련 대상(인간)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VDR Tclin Vitamin D receptor (26531 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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Lymphoblastoid cell (5959 Activities)

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

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관련 대상(비인간)

Cruzipain (33337 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

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작용 메커니즘

화학 및 물리적 특성

• 굴절률: 1.547-1.555
• 녹는점(°C): 57-58 °C
• 분자량: 328.500 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 328.24 Da
• Monoisotopic Mass: 328.24 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 595.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 4
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 4
• Covalently-Bonded Unit Count: 1