β-D-Glucopyranosiduronic acid, (3β,4β,20α)-20-carboxy-23-hydroxy-22-oxo-30-norolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-xylopyranosyl-(1→2)-

CAS Registry Number®

263398-47-6

CAS Name

β-D-Glucopyranosiduronic acid, (3β,4β,20α)-20-carboxy-23-hydroxy-22-oxo-30-norolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-xylopyranosyl-(1→2)-

Molecular Formula

C47H72O19

Molecular Mass

941.06

Cite this Page

β-D-Glucopyranosiduronic acid, (3β,4β,20α)-20-carboxy-23-hydroxy-22-oxo-30-norolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-xylopyranosyl-(1→2)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=263398-47-6 (retrieved 2024-11-25) (CAS RN: 263398-47-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C47H72O19/c1-20-28(51)30(53)33(56)38(62-20)65-35-29(52)23(49)18-61-39(35)66-36-32(55)31(54)34(37(57)58)64-40(36)63-27-11-12-44(4)24(45(27,5)19-48)10-13-47(7)25(44)9-8-21-22-16-42(2,41(59)60)17-26(50)43(22,3)14-15-46(21,47)6/h8,20,22-25,27-36,38-40,48-49,51-56H,9-19H2,1-7H3,(H,57,58)(H,59,60)/t20-,22-,23+,24+,25+,27-,28-,29-,30+,31-,32-,33+,34-,35+,36+,38-,39-,40+,42-,43+,44-,45+,46+,47+/m0/s1

InChIKey

InChIKey=SQDFOCSKXIUZKC-CMAKDQEKSA-N

SMILES

C[C@]12[C@@]([C@]3(C)[C@@](CC1)([C@](CO)(C)[C@@H](O[C@H]4[C@H](O[C@H]5[C@H](O[C@H]6[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O6)[C@@H](O)[C@H](O)CO5)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O4)CC3)[H])(CC=C7[C@@]2(C)CC[C@]8(C)[C@]7(C[C@@](C(O)=O)(C)CC8=O)[H])[H]

Canonical SMILES

O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C(=O)O)(C)CC(=O)C6(C)CCC54C)C2(C)CO)C(OC7OCC(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,4β,20α)-20-carboxy-23-hydroxy-22-oxo-30-norolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-xylopyranosyl-(1→2)-
  • Melilotus saponin O2
  • Melilotussaponin O2

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