CAS Registry Number®
CAS Name
Tubeimoside I
Molecular Formula
C63H98O29
Molecular Mass
1319.43
Other Names and Identifiers
InChI
InChI=1S/C63H98O29/c1-26-46-47(88-51-43(76)38(71)30(67)22-81-51)45(78)53(84-26)90-48-39(72)31(68)23-82-54(48)92-56(79)63-15-13-57(2,3)17-28(63)27-9-10-35-59(5)18-29(66)50(60(6,25-65)34(59)11-12-62(35,8)61(27,7)14-16-63)91-55-49(42(75)40(73)32(21-64)86-55)89-52-44(77)41(74)33(24-83-52)85-36(69)19-58(4,80)20-37(70)87-46/h9,26,28-35,38-55,64-68,71-78,80H,10-25H2,1-8H3/t26-,28-,29-,30+,31-,32+,33-,34+,35+,38-,39-,40+,41-,42-,43+,44+,45+,46-,47-,48+,49+,50-,51-,52-,53-,54-,55-,58-,59-,60-,61+,62+,63-/m0/s1
InChIKey
InChIKey=MCPFEAJYKIXPQF-DXZAWUHFSA-N
SMILES
O=C1[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)([C@@](CO)(C)[C@]([C@@H](O)C6)(O[C@]7([C@](O[C@]8([C@H](O)[C@@H](O)[C@](CO8)(OC(=O)C[C@](C)(O)CC(=O)O[C@@]9([C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@H](O)CO%10)[C@@H](O)[C@](O[C@]%11([C@](O1)(OC[C@H](O)[C@@H]%11O)[H])[H])(O[C@H]9C)[H])[H])[H])[H])([C@@H](O)[C@H](O)[C@@H](CO)O7)[H])[H])[H])[H])[H])(CC(C)(C)CC3)[H]
Canonical SMILES
O=C1OC2COC(OC3C(O)C(O)C(OC3OC4C(O)CC5(C)C(CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)OC9OCC(O)C(O)C9OC%10OC(C)C(OC(=O)CC(O)(C)C1)C(OC%11OCC(O)C(O)C%11O)C%10O)CCC76C)C4(C)CO)CO)C(O)C2O
Other Names for this Substance
- Olean-12-en-28-oic acid, 3-[[2-O-[4-O-[(3S)-4-carboxy-3-hydroxy-3-methyl-1-oxobutyl]-α-L-arabinopyranosyl]-β-D-glucopyranosyl]oxy]-2,23-dihydroxy-, 28-(O-β-D-xylopyranosyl-(1→3)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl) ester, intramol. 4′′(3)→4′′(28)-ester, (2β,3β,4α)-
- Olean-12-en-28-oic acid, 3-[[2-O-[4-O-(4-carboxy-3-hydroxy-3-methyl-1-oxobutyl)-α-L-arabinopyranosyl]-β-D-glucopyranosyl]oxy]-2,23-dihydroxy-, 28-(O-β-D-xylopyranosyl-(1→3)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl) ester, intramol. ester, [2β,3β(S),4α]-
- Lobatoside H
- Tubeimoside I
- Tubeimoside A
- Tuberimoside 1
- Tubeimoside 1
Deleted or Replaced CAS Registry Numbers
123714-94-3
