Lablab saponin I

CAS Registry Number®

161842-85-9
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CAS Name

Lablab saponin I

Molecular Formula

C54H82O22

Molecular Mass

1083.22

Cite this Page

Lablab saponin I.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=161842-85-9 (retrieved 2024-09-21) (CAS RN: 161842-85-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C54H82O22/c1-23-34(59)27(58)17-33(69-23)72-32-19-49(3,4)18-26-25-9-10-30-50(5)13-12-31(51(6,21-56)29(50)11-14-53(30,8)52(25,7)15-16-54(26,32)22-57)73-48-44(40(65)39(64)42(74-48)45(67)68)76-47-43(38(63)36(61)28(20-55)71-47)75-46-41(66)37(62)35(60)24(2)70-46/h9,22,24,26,28-33,35-44,46-48,55-56,59-66H,10-21H2,1-8H3,(H,67,68)

InChIKey

InChIKey=HTYROAGMQCIQGD-UHFFFAOYSA-N

SMILES

C(=O)C12C(C=3C(C)(CC1)C4(C)C(CC3)C5(C)C(CC4)C(CO)(C)C(OC6C(OC7C(OC8C(O)C(O)C(O)C(C)O8)C(O)C(O)C(CO)O7)C(O)C(O)C(C(O)=O)O6)CC5)CC(C)(C)CC2OC9CC(=O)C(O)=C(C)O9

Canonical SMILES

O=CC12CCC3(C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(C)(CO)C5CCC43C)C2CC(C)(C)CC1OC9OC(=C(O)C(=O)C9)C)C

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,4β,22β)-22-[(3,4-dihydro-5-hydroxy-6-methyl-4-oxo-2H-pyran-2-yl)oxy]-23-hydroxy-28-oxoolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-
  • (3β,4β,22β)-22-[(3,4-Dihydro-5-hydroxy-6-methyl-4-oxo-2H-pyran-2-yl)oxy]-23-hydroxy-28-oxoolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acid
  • Lablab saponin I