아네마르사포닌B
Anemarsaponin B
기본 정보
- CAS
139051-27-7- 표준 SMILES
CC1=C(CCC(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2CC3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@@H]12- InChIKey
ROHLIYKWVMBBFX-JOJGKSKXSA-N- 분자식
- C45H74O18
- 평균 분자량
- 903.1 g/mol
- 단동위원소 질량
- 902.48751551
개요
CID 132198 has been reported in Phellodendron amurense with data available.
이름 및 식별자
- 우선 이름
- Anemarsaponin B
- IUPAC
- (2R,3R,4S,5S,6R)-2-[4-[(4S,8S,9S,13S)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- 현지명
- 아네마르사포닌B
- 영어명
- anemarsaponin B
- 분자식
- C45H74O18
- 분자량
- 903.06
이름 및 동의어
Anemarsaponin B139051-27-726-O-beta-D-glucopyranosyl-furost-20(22)-ene-3-beta,26-diol-3-O-beta-D-glucopyranosyl-(1-2)-beta-D-galactopyranosideRefChem:915840(2R,3R,4S,5S,6R)-2-((2S)-4-((1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-((2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-7,9,13-trimethyl-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-6-en-6-yl)-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol26-O-beta-D-Glucopyranosylfurost-20(22)-ene-3-beta,26-diol-3-O-beta-D-glucopyranosyl-(1-2)-beta-D-galactopyranosidebeta-D-Galactopyranoside, (3beta,5beta)-26-(beta-D-glucopyranosyloxy)furost-20(22)-en-3-yl 2-O-beta-D-glucopyranosyl-아네마르사포닌BTiMosaponin B IIISaponin BTiMosaponin B-ⅢTimosaponin B-Ⅱ
이름 더 보기
Manemarsaponin BAneMarrhenasaponin IVanemarsaponin B, 10 mM in DMSOβ-D-Galactopyranoside, (3β,5β)-26-(β-D-glucopyranosyloxy)furost-20(22)-en-3-yl 2-O-β-D-glucopyranosyl-b-D-Galactopyranoside, (3b,5b)-26-(b-D-glucopyranosyloxy)furost-20(22)-en-3-yl 2-O-b-D-glucopyranosyl-
데이터베이스 식별자
- CAS
139051-27-7- PubChem CID
- 132198
물성
구조 계산 물성
- XLogP
- 0.9
- 극성 표면적
- 287 Ų
- 수소 결합 공여자 수
- 11
- 수소 결합 수용자 수
- 18
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 63
- 형식 전하
- 0
- 복잡도
- 1,590
물리화학적 성질
- 끓는 점
- 1023.7 · 1023.7±65.0 °C(Predicted)
- 밀도
- 1.43 · 1.43
- 용해도
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 12.85 · 12.85±0.70(Predicted)
관련 반응
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