우랄사포닌A

Uralsaponin A

HCID 128229

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 103000-77-7
표준 SMILES: CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: LPLVUJXQOOQHMX-MOGLOQIBSA-N
분자식: C42H62O16
평균 분자량: 822.9 g/mol
단동위원소 질량: 822.40378589

개요

Uralsaponin A has been reported in Glycyrrhiza uralensis and Glycyrrhiza inflata with data available.

이름 및 식별자

우선 이름: Uralsaponin A
IUPAC: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
현지명: 우랄사포닌A
영어명: uralsaponin A
분자식: C42H62O16
분자량: 822.93

이름 및 동의어

Uralsaponin A103000-77-7(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidbeta-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-(2S,3S,4S,5R,6R)-6-((2R,3R,4S,5S,6S)-2-(((3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy)-6-carboxy-4,5-dihydroxyoxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acidRefChem:933827Glycyrrhizin (JAN)3-Hydroxy-11 oxoolean-12-en-30-oic acid-3-O-glucuronopyranosyl-(1-2)glucuronopyranosideGlycyrrhizinateAC1L2TF0SCHEMBL28607590CHEBI:561823

이름 더 보기

우랄사포닌AGlycyrrhezinic acid(20S)-3β-[(2-O-β-D-Glucopyranuronosyl-β-D-glucopyranuronosyl)oxy]-11-oxooleana-12-ene-30-oic acid(18β)-3β-[2-O-(β-D-Glucopyranuronosyl)-β-D-glucopyranuronosyloxy]-11-oxooleana-12-ene-30-oic acid20β-Carboxy-11-oxo-30-norolean-12-en-3β-yl 2-O-β-D-glucopyranuronosyl-β-D-glucopyranosiduronic acid

AKOS016036159AKOS037514680LMPR0106150013C02284D00157(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid(3beta,20beta)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucuronosyl-beta-D-glucosiduronic acid30-hydroxy-11,30-dioxoolean-12-en-3beta-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid

데이터베이스 식별자

CAS: 103000-77-7
PubChem CID: 128229
Nikkaji: J126.638A

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 267 Å²
수소 결합 공여자 수: 8
수소 결합 수용자 수: 16
회전 가능 결합 수: 7
무거운 원자 수: 58
형식 전하: 0
복잡도: 1,730

실험 및 물리화학적 성질

LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C30 isoprenoids (triterpenes) [PR0106]

물리화학적 성질

끓는 점: 971.4 · 971.4±65.0 °C(Predicted)
밀도: 1.43 · 1.43±0.1 g/cm3(Predicted)
산도 계수 (pKa): 2.76 · 2.76±0.70(Predicted)

화학 및 산업

공급사1 곳

山东子易医药有限公司13173053288 · [email protected]

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