Uralsaponin A

HCID 128229
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Grundinformationen

CAS
103000-77-7
Standard-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
Summenformel
C42H62O16
Durchschnittliche Molmasse
822,9 g/mol
Monoisotopische Masse
822,40378589

Überblick

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

Namen und Bezeichner

Bevorzugter Name
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
Englischer Name
uralsaponin A
Summenformel
C42H62O16
Molmasse
822.93

Namen und Synonyme

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
Weitere Namen anzeigen
Glycyrrhezinic 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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP
3,7
Polarare Oberfläche (TPSA)
267 Ų
H-Brücken-Donoren
8
H-Brücken-Akzeptoren
16
Frei drehbare Bindungen
7
Schwere Atome
58

Experimentelle und physikochemische Eigenschaften

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

Physikochemische Eigenschaften

Siedepunkt
971.4 · 971.4±65.0 °C(Predicted)
Dichte
1.43 · 1.43±0.1 g/cm3(Predicted)
pka
2.76 · 2.76±0.70(Predicted)

Chemie und Industrie

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