기본 정보
- CAS
69915-09-9- 표준 SMILES
COc1cc(-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O.[Cl-]- InChIKey
DJFIFVQDAVMXSM-JMWCUXORSA-N- 분자식
- C43H49ClO23
- 평균 분자량
- 969.3 g/mol
- 단동위원소 질량
- 968.2353155
이름 및 식별자
- 우선 이름
- Petanin chloride
- IUPAC
- [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate chloride
- 영어명
- Petunidin 3-Rutinoside(Trans-p-coumarin)-5- glucoside
- 분자식
- C43H49ClO23
- 분자량
- 969.29
이름 및 동의어
69915-09-9Petanin chloridePetanin (chloride)1-Benzopyrylium, 3-[[6-O-[6-deoxy-4-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-|A-L-mannopyranosyl]-|A-D-glucopyranosyl]oxy]-2-(3,4-dihydroxy-5-methoxyphenyl)-5-(|A-D-glucopyranosyloxy)-7-hydroxy-, chloride (1:1)1-Benzopyrylium, 3-[[6-O-[6-deoxy-4-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-alpha-L-mannopyranosyl]-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxy-5-methoxyphenyl)-5-(beta-D-glucopyranosyloxy)-7-hydroxy-, chloride (1:1)3-(((2S,3R,4S,5S,6R)-6-((((2R,3R,4S,5R,6S)-3,4-Dihydroxy-5-(((E)-3-(4-hydroxyphenyl)acryloyl)oxy)-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chromenylium chloridePetunidin 3-rutinoside (p-coumarin)-5-glucosideorb1943257HY-N12270CS-0897059T81508Petunidin 3-Rutinoside(Trans-p-coumarin)-5- glucoside
이름 더 보기
Petunidin-3-O-rutinoside(trans-pcoumarin)-5-O-glucoside chloride2-(3,4-dihydroxy-5-methoxyphenyl)-5-(D-glucopyranosyloxy)-7-hydroxychromenium-3-yl 6-O-{6-deoxy-4-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-L-mannopyranosyl}-D-glucopyranoside chloride
데이터베이스 식별자
- CAS
69915-09-9- PubChem CID
- 9897847
물성
구조 계산 물성
- 극성 표면적
- 355 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 23
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 67
- 형식 전하
- 0
- 복잡도
- 1,570
화학 및 산업
공급사16 곳
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