기본 정보
- CAS
333333-20-3- 표준 SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
ULHRDLGYAHWAGO-NDAKJGMLSA-N- 분자식
- C65H102O31
- 평균 분자량
- 1,379.5 g/mol
- 단동위원소 질량
- 1,378.6405065
개요
ULHRDLGYAHWAGO-NDAKJGMLSA-N has been reported in Momordica charantia with data available.
이름 및 식별자
- 우선 이름
- Goyasaponin I
- IUPAC
- (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
- 영어명
- β-D-Glucopyranosiduronic acid, (3β,4α)-28-[(O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[O-β-D-xylopyranosyl-(1→4)-6-deoxy-α-L-mannopyranosyl-(1→2)]-6-deoxy-β-D-galactopyranosyl)oxy]-23,28-dioxoolean-12-en-3-yl 2-O-β-D-galactopyranosyl-
- 분자식
- C65H102O31
- 분자량
- 1379.49
이름 및 동의어
Goyasaponin I333333-20-3orb3023826SCHEMBL30118884DTXSID401098107TN11097(3I(2),4I+/-)-28-[(O-6-Deoxy-I+/--L-mannopyranosyl-(1a3)-O-[O-I(2)-D-xylopyranosyl-(1a4)-6-deoxy-I+/--L-mannopyranosyl-(1a2)]-6-deoxy-I(2)-D-galactopyranosyl)oxy]-23,28-dioxoolean-12-en-3-yl 2-O-I(2)-D-galactopyranosyl-I(2)-D-glucopyranosiduronic acidβ-D-Glucopyranosiduronic acid, (3β,4α)-28-[(O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[O-β-D-xylopyranosyl-(1→4)-6-deoxy-α-L-mannopyranosyl-(1→2)]-6-deoxy-β-D-galactopyranosyl)oxy]-23,28-dioxoolean-12-en-3-yl 2-O-β-D-galactopyranosyl-
데이터베이스 식별자
- CAS
333333-20-3- PubChem CID
- 10654046
- DTXSID
DTXSID401098107- Nikkaji
- J1.413.671A
물성
구조 계산 물성
- XLogP
- -1.8
- 극성 표면적
- 486 Ų
- 수소 결합 공여자 수
- 16
- 수소 결합 수용자 수
- 31
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 96
- 형식 전하
- 0
- 복잡도
- 2,800
물리화학적 성질
- 밀도
- 1.53 · 1.530±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 2.758 · 2.758±0.70(predicted)
화학 및 산업
공급사3 곳
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
成都昂赛思生物科技有限公司13518187787 · [email protected]
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