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2-Phenyl-2-(3,4,5-Trihydroxy-6-((3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxymethyl)Oxan-2-Yl)Oxyacetonitrile

HCID 2180
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
1173199-73-9
표준 SMILES
N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1
InChIKey
XUCIJNAGGSZNQT-UHFFFAOYSA-N
분자식
C20H27NO11
평균 분자량
457.4 g/mol
단동위원소 질량
457.15841068

개요

amygdalin has been reported in Sorbus commixta, Prunus persica, and other organisms with data available.

이름 및 식별자

우선 이름
2-Phenyl-2-(3,4,5-Trihydroxy-6-((3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxymethyl)Oxan-2-Yl)Oxyacetonitrile
IUPAC
2-phenyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile

이름 및 동의어

2-phenyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile2-Phenyl-2-(3,4,5-Trihydroxy-6-((3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxymethyl)Oxan-2-Yl)OxyacetonitrileRefChem:1064132AmygdalosideBenzeneacetonitrile, a-[(6-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy]-DL-AmygdalinC20H27NO112-phenyl-2-(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yloxy)]methyl}(2H-3,4,5,6-tetrahydropyran-2-yloxy))ethaneni trile2-phenyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrileMandelonitrile-.beta.-gentiobiosideD(-)-Mandelonitrile-.beta.-D-gentiobiosideD-(-)-Amygdalin
이름 더 보기
Benzeneacetonitrile, .AMYGDALIN(D)AMYGDALIN,(DL)D(-)-Amygdalin hydrateMandelonitrile gentiobiosideorb3171327CHEMBL1967951SCHEMBL13387202

물성

구조 계산 물성

XLogP
-2.7
극성 표면적
202 Ų
수소 결합 공여자 수
7
수소 결합 수용자 수
12
회전 가능 결합 수
7
무거운 원자 수
32
형식 전하
0
복잡도
638

실험 및 물리화학적 성질

Melting Point214 °C
Physical DescriptionSolid

안전 및 규제

독성 정보

Toxicity Summary · 1건

Amygdalin can be metabolized into hydrogen cyanide in the stomach causing discomfort or illness. (L402) Organic nitriles decompose into cyanide ions both in vivo and in vitro. Consequently the primary mechanism of toxicity for organic nitriles is their production of toxic cyanide ions or hydrogen cyanide. Cyanide is an inhibitor of cytochrome c oxidase in the fourth complex of the electron transport chain (found in the membrane of the mitochondria of eukaryotic cells). It complexes with the ferric iron atom in this enzyme. The binding of cyanide to this cytochrome prevents transport of electrons from cytochrome c oxidase to oxygen. As a result, the electron transport chain is disrupted and the cell can no longer aerobically produce ATP for energy. Tissues that mainly depend on aerobic respiration, such as the central nervous system and the heart, are particularly affected. Cyanide is also known produce some of its toxic effects by binding to catalase, glutathione peroxidase, methemoglobin, hydroxocobalamin, phosphatase, tyrosinase, ascorbic acid oxidase, xanthine oxidase, succinic dehydrogenase, and Cu/Zn superoxide dismutase. Cyanide binds to the ferric ion of methemoglobin to form inactive cyanmethemoglobin. (L97)

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

화학 및 산업

약리 정보

Metabolism/Metabolites · 1건

Beta-glucosidase, one of the enzymes that catalyzes the release of the cyanide from amygdalin, is present in human small intestine and in a variety of common foods. This leads to an unpredictable and potentially lethal toxicity when amygdalin or Laetrile is taken orally. (L402) Organic nitriles are converted into cyanide ions through the action of cytochrome P450 enzymes in the liver. Cyanide is rapidly absorbed and distributed throughout the body. Cyanide is mainly metabolized into thiocyanate by either rhodanese or 3-mercaptopyruvate sulfur transferase. Cyanide metabolites are excreted in the urine. (L96)

Cellular LocationsCytoplasm

용도 및 제조

UsesFruit seeds and pits. (L402)

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이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트

데이터베이스 식별자

CAS
1173199-73-9、29883-15-6、51371-34-7
PubChem CID
2180
DTXSID
DTXSID20872004
ChEMBL
CHEMBL1967951