CAS 124590-31-4 6''-O-Malonyldaidzin (HCID 9913968)

기본 정보

CAS: 124590-31-4
표준 SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: MTXMHWSVSZKYBT-ASDZUOGYSA-N
분자식: C24H22O12
평균 분자량: 502.4 g/mol
단동위원소 질량: 502.11112614

개요

Malonyldaidzin is a glycosyloxyisoflavone that is daidzein substituted by a 6-O-(carboxyacetyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a malonate ester, a hydroxyisoflavone, a monosaccharide derivative and a glycosyloxyisoflavone. It is functionally related to a daidzein 7-O-beta-D-glucoside.

이름 및 식별자

우선 이름: 6''-O-Malonyldaidzin
IUPAC: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
현지명: 6"-O-말로닐다이진
영어명: 6''-O-MALONYLDAIDZIN
분자식: C24H22O12
분자량: 502.43

이름 및 동의어

Malonyldaidzin124590-31-46''-O-MALONYLDAIDZINMalonyldaidzin, (-)-54CE6OWE7ACHEBI:80371DTXSID2013190603-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid3-(4-Hydroxyphenyl)-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)-4-oxochromen-7-yl)oxyoxan-2-yl)methoxy)propanoic acidRefChem:155454DTXCID801745184

이름 더 보기

6"-O-말로닐다이진6’’-O-Maloyldaidzin6''-O-MaloyldaidzinPuerarin Impurity 7Daidzin 6'-O-malonate6-O-Malonyldaidzin free acid7-[[6-O-(2-Carboxyacetyl)-β-D-glucopyranosyl]oxy]-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one

MALONYL DAIDZIN (CONSTITUENT OF SOY ISOFLAVONES)3-oxo-3-((3,4,5-trihydroxy-6-(3-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxyoxan-2-yl)methoxy)propanoic acid6"-O-MalonyldaidzinDaidzin 6''-O-MalonateMalonyl-daidzin3-Oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-((3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-yl)methoxy)propanoic acidMalonyl daidzin (constituent of soy isoflavones) [DSC]3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 189 Å²
수소 결합 공여자 수: 5
수소 결합 수용자 수: 12
회전 가능 결합 수: 8
무거운 원자 수: 36
형식 전하: 0
복잡도: 850

물리화학적 성질

끓는 점: 823.5 · 823.5±65.0 °C(Predicted)
밀도: 1.595 · 1.595±0.06 g/cm3(Predicted)
저장 조건: -20 · Store at -20
물리적 상태: Solid
산도 계수 (pKa): 2.7 · 2.70±0.32(Predicted)
색상: White to off-white
LogP: 1.943 · 1.943 (est)

안전 및 규제

유해성 정보

Regulatory Information · 1건

4H-1-Benzopyran-4-one, 7-6-O-(carboxyacetyl)-.beta.-D-glucopyranosyloxy-3-(4-hydroxyphenyl)-: 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

공급사49 곳

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

銘瑞集團有限公司17318633522 · [email protected]

成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]

화합물 노트

불러오는 중…

6"-O-말로닐다이진