Malonylgenistin

HCID 15934091CAS 51011-05-3

기본 정보

표준 SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FRAUJUKWSKMNJY-RSEYPYQYSA-N
분자식: C24H22O13
평균 분자량: 518.4 g/mol
단동위원소 질량: 518.10604076

개요

Malonylgenistin is a glycosyloxyisoflavone that is genistin in which the hydroxy hydrogen at position 6'' has been replaced by a malonyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a malonate ester, a hydroxyisoflavone, a monosaccharide derivative and a glycosyloxyisoflavone. It is functionally related to a genistein 7-O-beta-D-glucoside.

이름 및 식별자

우선 이름: Malonylgenistin
IUPAC: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid

이름 및 동의어

6''-O-MALONYLGENISTINMalonylgenistin51011-05-3Genistin MalonateGenistin 6''-O-Malonate7-O-Glucosyl-6''-malonyl Genistein2AUB85VT2KCHEBI:80372Genistein-7-o-beta-D-glucosyl-6''-o-malonateDTXSID2013168543-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid5-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxylatoacetyl)hexopyranoside

이름 더 보기

Propanedioic acid, 6'-ester with 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one3-oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxyoxan-2-yl)methoxy)propanoic acidRefChem:925238DTXCID901746680Malonyl genistin (constituent of soy isoflavones)Malonyl-genistin6-O-MALONYLGENISTIN, FREE ACID3-Oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-((5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-yl)methoxy)propanoic acid

데이터베이스 식별자

CAS: 51011-05-3
PubChem CID: 15934091
DTXSID: DTXSID201316854
ChEMBL: CHEMBL3426722
ChEBI: CHEBI:80372
UNII: 2AUB85VT2K
Nikkaji: J485.134J

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 210 Å²
수소 결합 공여자 수: 6
수소 결합 수용자 수: 13
회전 가능 결합 수: 8
무거운 원자 수: 37
형식 전하: 0
복잡도: 882

실험 및 물리화학적 성질

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205]

안전 및 규제

유해성 정보

Regulatory Information · 1건

4H-1-Benzopyran-4-one, 7-6-O-(carboxyacetyl)-.beta.-D-glucopyranosyloxy-5-hydroxy-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.