Soyasaponin A1

HCID 441950CAS 78693-94-4
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기본 정보

표준 SMILES
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[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)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O
InChIKey
XFXHYKZIZSNVSQ-TZRAUYBZSA-N
분자식
C59H96O29
평균 분자량
1,269.4 g/mol
단동위원소 질량
1,268.60372705

개요

Soyasaponin A1 is a triterpenoid saponin.

이름 및 식별자

우선 이름
Soyasaponin A1
IUPAC
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,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-3,4-dihydroxyoxane-2-carboxylic acid

이름 및 동의어

Soyasaponin A178693-94-4beta-D-Glucopyranosiduronic acid, (3beta,4beta,21beta,22beta)-22-((3-O-beta-D-glucopyranosyl-alpha-L-arabinopyranosyl)oxy)-21,23-dihydroxyolean-12-en-3-yl O-beta-D-glucopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-RefChem:184504(2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-((2S,3R,4S,5S)-3,5-dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-5-((2S,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-3,4-dihydroxyoxane-2-carboxylic acid(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,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-3,4-dihydroxyoxane-2-carboxylic acid6-((9-((3,5-dihydroxy-4-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxan-2-yl)oxy)-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-5-((4,5-dihydroxy-6-(hydroxymethyl)-3-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxan-2-yl)oxy)-3,4-dihydroxyoxane-2-carboxylate6-({9-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylateCHEBI:9210DTXSID301317162C08982Q27108313
이름 더 보기
22beta-[(3-O-beta-D-Glucopyranosyl-alpha-L-arabinopyranosyl)oxy]-21beta,24-dihydroxyolean-12-en-3beta-yl beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid

데이터베이스 식별자

CAS
78693-94-4
PubChem CID
441950
DTXSID
DTXSID301317162
ChEMBL
CHEMBL1762004
ChEBI
CHEBI:9210
Nikkaji
J401.507J

물성

구조 계산 물성

XLogP
-2.4
극성 표면적
474 Ų
수소 결합 공여자 수
18
수소 결합 수용자 수
29
회전 가능 결합 수
15
무거운 원자 수
88

실험 및 물리화학적 성질

Melting Point240 - 242 °C
Physical DescriptionSolid

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

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