Robinin

HCID 5281693CAS 301-19-9

기본 정보

표준 SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: PEFASEPMJYRQBW-HKWQTAEVSA-N
분자식: C33H40O19
평균 분자량: 740.7 g/mol
단동위원소 질량: 740.21637906

개요

Robinin is a glycosyloxyflavone that is kaempherol substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl residue at position 3 and a 6-deoxy-alpha-L-mannopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a dihydroxyflavone and a glycosyloxyflavone. It is functionally related to a kaempferol.

이름 및 식별자

우선 이름: Robinin
IUPAC: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
영어명: Robinin
분자식: C33H40O19
분자량: 740.66

이름 및 동의어

Robinin301-19-975RT1VGM60DTXSID401031393CHEBI:8878NSC-92224H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl)oxy)-7-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one5-hydroxy-2-(4-hydroxyphenyl)-7-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-chromen-4-one5-hydroxy-2-(4-hydroxyphenyl)-7-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-oneRefChem:179724

이름 더 보기

Nsc9222Aids082734Robinin-RMAids-082734Robinin (Standard)Robinin >=90.0% (HPLC)KAEMPFEROL 3-ROBINOSIDE 7-RHAMNOSIDE

DTXCID101784927206-113-35-hydroxy-2-(4-hydroxyphenyl)-7-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-oneKaempferol-3-O-gal-rham-7-O-rhamEINECS 206-113-3Kaempferol-3-O-robinoside-7-O-rhamnosideNSC 9222UNII-75RT1VGM60

데이터베이스 식별자

CAS: 301-19-9
PubChem CID: 5281693
DTXSID: DTXSID401031393
ChEBI: CHEBI:8878
UNII: 75RT1VGM60
EC Number: 206-113-3
Nikkaji: J11.402B

물성

구조 계산 물성

XLogP: -2.2
극성 표면적: 304 Å²
수소 결합 공여자 수: 11
수소 결합 수용자 수: 19
회전 가능 결합 수: 8
무거운 원자 수: 52
형식 전하: 0
복잡도: 1,260

실험 및 물리화학적 성질

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]

물리화학적 성질

녹는점: 194 · 194-195°C
끓는 점: 1064.4 · 1064.4±65.0 °C(Predicted)
밀도: 1.74 · 1.74±0.1 g/cm3(Predicted)
저장 조건: -20 °C · -20°C
용해도: Soluble in hot water
물리적 상태: 가루
산도 계수 (pKa): 5.81 · 5.81±0.40(Predicted)
색상: 밝은 노란색 크리스탈. 수화물은 연한 노란색 바늘 모양입니다.
수용성: 뜨거운 물에 용해됩니다.
주요 응용: 음식 및 음료
InChIKey: PEFASEPMJYRQBW-HKWQTAEVSA-N
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4C3=O)c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
LogP: 0.89 · 0.890 (est)

화학적 성질

Robinin is a flavone belonging to the flavonol glycosides occurring in Robinia species, e. g., Robinia pseudoacacia (Fabaceae) and in Pueraria and Vigna species (Fabaceae). Robinin has been reported to have antibacterial activity.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
safety_code: 22-24/25
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

공급사50 곳

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]

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

成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]

연결된 노트

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