기본 정보
- CAS
17406-45-0- 표준 SMILES
CC1CCC2(NC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C- InChIKey
REJLGAUYTKNVJM-UHFFFAOYSA-N- 분자식
- C50H83NO21
- 평균 분자량
- 1,034.2 g/mol
- 단동위원소 질량
- 1,033.54575866
개요
tomatin (unspec. stereochem.) has been reported in Solanum kieseritzkii, Solanum dulcamara, and Solanum lycopersicum with data available.
이름 및 식별자
- 우선 이름
- Tomatine [for Cholesterol assay]
- IUPAC
- 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- 영어명
- TOMATINE
- 분자식
- C50H83NO21
- 분자량
- 1034.19
이름 및 동의어
Tomatine [for Cholesterol assay].alpha.-TomatineC50H83NO21NSC9223alpha -tomatine.beta.-D-Galactopyranoside,5.alpha.,22.beta.,25S)-spirosolan-3-yl O-.beta.-D-glucopyranosyl-(1.fwdarw.2)-O-[.beta.-D-xylopyranosyl-(1.fwdarw.3)]-O-.beta.-D-glucopyranosyl-(1.fwdarw.4)-Tomatine [M+H]+SCHEMBL23567817beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1-->2)-O-[beta-D-xylopyranosyl-(1-->3)]-O-beta-D-glucopyranosyl-(1-->4)-NSC234440DB-050122(3-b,5a,22b25S)-Spirosolan-3-yl O-b-D-glucopyranosyl-1(1-2)-O-[b-D-xylopyranosyl-(1-3)]-O-b-D-glucopyranosyl-(1-4)-b-D-galactopyranoside
이름 더 보기
alpha-tomatineTOMATINomatineTomatieTOMATINENSC 9223a-TomatineNSC 234440LYOCPERSICIN
|A-D-Galactopyranoside, (3|A,5|A,22|A,25S)-spirosolan-3-yl O-|A-D-glucopyranosyl-(1 inverted exclamation marku2)-O-[|A-D-xylopyranosyl-(1 inverted exclamation marku3)]-O-|A-D-glucopyranosyl-(1 inverted exclamation marku4)-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
물성
구조 계산 물성
- XLogP
- -0.7
- 극성 표면적
- 338 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 22
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 72
- 형식 전하
- 0
- 복잡도
- 1,840
실험 및 물리화학적 성질
Melting Point263 - 267 °C
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 300 · 300-305°C
- 끓는 점
- 806.69 °C · 806.69°C (rough estimate)
- 밀도
- 1.48 · 1.48±0.1 g/cm3 (20 ºC 760 Torr)
- 굴절률
- 1.528 · 1.5280 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열), 피리딘(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 12.77 · 12.77±0.70(Predicted)
- 색상
- 흰색에서 황백색까지
- Merck
- 14 · 14,9545
- InChIKey
- REJLGAUYTKNVJM-GXOLHJPNNA-N
- LogP
- 2.22 · 2.220 (est)
화학적 성질
Faintly beige powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- rtecs
- XW1050000
- ridadr
- 1544
- 독성
- LD orally in rats: 900-1000 mg/kg (Wilson)
- HS 번호
- 29329990
- risk_code
- 23/25-22
- hazard_code
- Xn
- safety_code
- 45-24/25-22
- 유해 물질 데이터
- 17406-45-0(Hazardous Substances Data)
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
응용 분야
개요This glycosidic alkaloid has been obtained from the dried leaves of Lycopersicum pimpinelli/olium (Syn. Solanum racemigerum) and also occurs in L. esculentum; L. hirsutum; L. peruvianum; L. peruvianum var. chutatum and L. putatum. The alkaloid forms colourless needles from MeOH and has a somewhat indefinite melting point about 270°C. It is laevorotatory with [α]20D - 30° (pyridine) and on hydrolysis with H2S04 yields tomatidine, I mole of galactose, 2 moles of glucose and 1 mole of xylose. The tetrasaccharide unit is known as lycotetraose. Partial hydrolysis with acid yields a series of products depending upon which, and how many, of the sugar residues are split off from the molecule. Those which have been isolated are: tomatidine lycotriose I (galactose-glucose-glucose); tomatidine lycotriose II (galactose-glucose-xylose); tomatidine lycobiose (galactose-glucose) and tomatidine-galactose.
용도Tomatine is used as an antiproliferatice agent used in the suppression of breast adenocarcinoma cells.
상·하류 제품 정보
하류 제품
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]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…