기본 정보
- CAS
7659-95-2- 표준 SMILES
O=C(O)C1=N[C@H](C(=O)O)CC(/C=C/N2c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)O)=C1- InChIKey
CTMLKIKAUFEMLE-FTNGGYTGSA-N- 분자식
- C24H26N2O13
- 평균 분자량
- 550.5 g/mol
- 단동위원소 질량
- 550.14348889
개요
betanin has been reported in Portulaca jacobseniana, Hylocereus polyrhizus, and other organisms with data available.
이름 및 식별자
- 우선 이름
- Betanin
- IUPAC
- (2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
- 현지명
- 비트루트레드
- 영어명
- BETANIN
- 분자식
- C24H26N2O13
- 분자량
- 550.47
이름 및 동의어
BetaninePhytolaccanin7659-95-25YJC992ZP6DTXSID80997924Betanidin 5-beta-D-glucopyranosideNSC-170989(2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid(S-(R*,R*))-4-(2-(2-Carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)vinyl)-2,3-dihydropyridine-2,6-dicarboxylic acid(S-(R*,R*-(E,E)))-2-Carboxy-1-((2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidene)ethylidene)-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indolium hydroxide, inner salt2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R*))-(2S)-4-((E)-2-((2S)-2-carboxy-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydroindol-1-yl)ethenyl)-2,3-dihydropyridine-2,6-dicarboxylic acid
이름 더 보기
비트루트레드Beetroot RedNsc170989
물성
구조 계산 물성
- XLogP
- -1.3
- 극성 표면적
- 247 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 1,060
실험 및 물리화학적 성질
CosmeticsCosmetic colorant
Food AdditivesFoods -> FDA Regulatory Status of Color Additives
물리화학적 성질
- 끓는 점
- 983.5 · 983.5±75.0 °C(Predicted)
- 밀도
- 1.81 · 1.81±0.1 g/cm3(Predicted)
- 저장 조건
- Refrigerator, under inert atmosphere
- 용해도
- 물(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- -2.27 · -2.27±0.40(Predicted)
- 색상
- 진한 빨간색
- 화장품 원료 기능
- 색소
- InChIKey
- DHHFDKNIEVKVKS-UWTTYFQQSA-N
- SMILES
- O[C@H]1[C@H](O)[C@@H](O)[C@H](OC2=CC(CC(C([O-])=O)/[N+]3=C\C=C4C=C(C(O)=O)NC(C(O)=O)C\4)=C3C=C2O)O[C@@H]1CO
- LogP
- -3.055 · -3.055 (est)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (6 of 6) of all reports.
Not Classified
Aggregated GHS information provided per 6 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 2,6-Pyridinedicarboxylic acid, 4-[2-[2-carboxy-5-(.beta.-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-, [S-(R*,R*)]-
2,6-Pyridinedicarboxylic acid, 4-2-(2S)-2-carboxy-5-(.beta.-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-ylethenyl-2,3-dihydro-, (2S)-: 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 CategoriesNot Classified
안전 데이터
- wgk
- WGK 3
- rtecs
- US7968100
- HS 번호
- 32041200
- safety_code
- 24/25-25-24
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
Use ClassificationCosmetics -> Cosmetic colorant
응용 분야
용도Betanin is a glycosidic, indoline pigment that derives from red beets. Betanin has been used as a building block for chemical synthesis, as a food additive, and in analytical, material, and biological studies. This same product was formerly listed as CDS000584, offered red beet extract diluted with dextrin. Betanin is susceptible to degradation in light and elevated temperatures. When kept dry, it is stable to oxygen.
상·하류 제품 정보
상류 원료
공급사100 곳
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
河北九星化工产品有限公司13503103636 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
河南赢创生物科技有限公司
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