Dehydrosoyasaponin I

HCID 656760CAS 117210-14-7
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기본 정보

표준 SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC(=O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
CROUPKILZUPLQA-ITVSDQETSA-N
분자식
C48H76O18
평균 분자량
941.1 g/mol
단동위원소 질량
940.50316559

개요

Dehydrosoyasaponin I is a triterpenoid saponin.

이름 및 식별자

우선 이름
Dehydrosoyasaponin I
IUPAC
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

이름 및 동의어

Dehydrosoyasaponin I117210-14-7DHS-IDTXSID501315136RefChem:919801DTXCID901745044beta-D-Glucopyranosiduronic acid, (3 beta,4beta)-23-hydroxy-22-oxoolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-galactopyranosyl-(1-2)-(2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl)oxy)-5-((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl)oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylic acidSoyasaponin Be(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acidDehydrosoyasaponin-1C13837
이름 더 보기
orb1680050CHEMBL5282884SCHEMBL19798149CHEBI:34668GTPL14018GLXC-19046AKOS040763701FS-7118

데이터베이스 식별자

CAS
117210-14-7
PubChem CID
656760
DTXSID
DTXSID501315136
ChEMBL
CHEMBL509419、CHEMBL5282884
ChEBI
CHEBI:34668
Nikkaji
J510.066F

물성

구조 계산 물성

XLogP
2.1
극성 표면적
292 Ų
수소 결합 공여자 수
10
수소 결합 수용자 수
18
회전 가능 결합 수
9
무거운 원자 수
66

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