6"-오말로닐글리시틴
6''-O-Malonylglycitin
기본 정보
- CAS
137705-39-6- 표준 SMILES
COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
OWMHCYFEIJPHFB-GOZZSVHWSA-N- 분자식
- C25H24O13
- 평균 분자량
- 532.4 g/mol
- 단동위원소 질량
- 532.12169083
개요
Malonylglycitin is a glycosyloxyisoflavone that is glycitin substituted by a malonyl group at position 6''. It has a role as a plant metabolite. It is a malonate ester, a hydroxyisoflavone, a methoxyisoflavone, a monosaccharide derivative and a glycosyloxyisoflavone. It is functionally related to a glycitin.
이름 및 식별자
- 우선 이름
- 6''-O-Malonylglycitin
- IUPAC
- 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
- 현지명
- 6"-오말로닐글리시틴
- 영어명
- 6''-O-MALONYLGLYCITIN
- 분자식
- C25H24O13
- 분자량
- 532.45
이름 및 동의어
Malonylglycitin6''-O-MALONYLGLYCITIN137705-39-6Glycitin 6''-O-Malonate7625LXB9M8UNII-7625LXB9M8CHEBI:803743-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid3-(4-Hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-8-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside3-oxo-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acidMALONYL GLYCITIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC]
이름 더 보기
6"-오말로닐글리시틴OWMHCYFEIJPHFB-UHFFFAOYSA-NGlycitin 6′′-O-Malonate, CAS 137705-39-67-[[6-O-(2-Carboxyacetyl)-β-D-glucopyranosyl]oxy]-3-(4-hydroxyphenyl)-6-Methoxy-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 7-6-O-(carboxyacetyl)-.beta.-D-glucopyranosyloxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-Benzopyran-4-one, 7-[[6-O-(2-carboxyacetyl)-β-D-glucopyranosyl]oxy]-3-(4-hydroxyphenyl)-6-methoxy-
3-(4-HYDROXYPHENYL)-6-METHOXY-4-OXO-4H-CHROMEN-8-YL 6-O-(CARBOXYACETYL)-.BETA.-D-GLUCOPYRANOSIDE3-oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-((3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl)oxy)oxan-2-yl)methoxy)propanoic acid3-oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl)oxyoxan-2-yl)methoxy)propanoic acidRefChem:103621MALONYL GLYCITIN (CONSTITUENT OF SOY ISOFLAVONES)OWMHCYFEIJPHFB-GOZZSVHWSA-N6"-O-malonylglycitinGlycitein 6''-O-Malonylglucoside
데이터베이스 식별자
- CAS
137705-39-6- PubChem CID
- 23724657
- DTXSID
DTXSID701314722- ChEBI
CHEBI:80374- UNII
- 7625LXB9M8
- Nikkaji
- J759.938B
물성
구조 계산 물성
- XLogP
- 0.4
- 극성 표면적
- 199 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 898
실험 및 물리화학적 성질
Melting Point162 °C
Physical DescriptionSolid
물리화학적 성질
- 끓는 점
- 844.6 · 844.6±65.0 °C(Predicted)
- 밀도
- 1.571 · 1.571±0.06 g/cm3(Predicted)
- 저장 조건
- -20 · Store at -20
- 산도 계수 (pKa)
- 2.7 · 2.70±0.32(Predicted)
- LogP
- 1.475 · 1.475 (est)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
유해성 정보
Regulatory Information
4H-1-Benzopyran-4-one, 7-6-O-(carboxyacetyl)-.beta.-D-glucopyranosyloxy-3-(4-hydroxyphenyl)-6-methoxy-: 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.
안전 데이터
- HS 번호
- 2932990090
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
추가 설명
정의ChEBI: A glycosyloxyisoflavone that is glycitin substituted by a malonyl group at position 6''.
관련 반응
1건
화합물 노트
불러오는 중…