CAS 51330-27-9 Soyasaponin I (HCID 122097)

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 51330-27-9
Standard-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)C[C@@H](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: PTDAHAWQAGSZDD-IOVCITQVSA-N
Summenformel: C48H78O18
Durchschnittliche Molmasse: 943,1 g/mol
Monoisotopische Masse: 942,51881563

Überblick

Soyasaponin I is a triterpenoid saponin that is composed of soyasapogenol B having an alpha-L-rhamnopyranosyl-(12)-beta-D-galactopyranosyl-(12)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It has a role as a sialyltransferase inhibitor. It is a pentacyclic triterpenoid, a triterpenoid saponin, a carbohydrate acid derivative and a trisaccharide derivative. It is functionally related to a soyasapogenol B. It is a conjugate acid of a soyasaponin I(1-).

Namen und Bezeichner

Bevorzugter Name: Soyasaponin I
IUPAC: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Englischer Name: SOYASAPONIN I
Summenformel: C48H78O18
Molmasse: 943.13

Namen und Synonyme

Soyasaponin I51330-27-9DTXSID901031429CHEBI:9211(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid(2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acidRefChem:931997DTXCID501516449Soyasaponin Bbsoyasaponin 1SCM 3B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 295 Å²
H-Brücken-Donoren: 11
H-Brücken-Akzeptoren: 18
Frei drehbare Bindungen: 9
Schwere Atome: 66
Formalladung: 0
Komplexität: 1.820

Experimentelle und physikochemische Eigenschaften

Melting Point238 - 240 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 220 · 220-222 °C(Solv: methanol (67-56-1))
Siedepunkt: 1024.2 · 1024.2±65.0 °C(Predicted)
Dichte: 1.41 · 1.41
storage temp.: 2 · 2-8°C
Löslichkeit: 1 mg/mL, · ethanol: soluble1mg/mL, clear, colorless
pka: 2.76 · 2.76±0.70(Predicted)
Aggregatzustand: powder
Farbe: White
Biologische Quelle: Glycine max (soybean)
Stabilität: Hygroscopic
Major Application: food and beverages
InChIKey: PTDAHAWQAGSZDD-IOVCITQVSA-N

Sicherheit und Regulatorisches

Sicherheitsdaten

wgk: 3
hs_code: 29389090
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Anwendungen

VerwendenSoyasaponin I has been used:to test its effect on migration and invasion of ovarian cancer cell linesas standard for the quantification of saponins from quinoa and fenugreek samplesas L-15 medium supplement for Zebrafish liver cell lines

Anbieter100 Anbieter

北京华美互利生物化工010-56205725 · [email protected]

成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]

南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]

成都曼思特生物科技有限公司18010516991 · [email protected]

南京普怡生物科技有限公司13814510036 · [email protected]

Zugehörige Reaktionen

Reaktionsaufzeichnung erstellen

Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.

Notizen zur Verbindung

Wird geladen…