(3β,4α,16α)-28-[(O-6-Deoxy-α-L-mannopyranosyl-(1→3)-O-[O-β-D-xylopyranosyl-(1→4)-6-deoxy-α-L-mannopyranosyl-(1→2)]-4-O-acetyl-6-deoxy-β-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl 2-O-β-D-galactopyranosyl-β-D-glucopyranosiduronic acid
CAS Registry Number®
CAS Name
(3β,4α,16α)-28-[(O-6-Deoxy-α-L-mannopyranosyl-(1→3)-O-[O-β-D-xylopyranosyl-(1→4)-6-deoxy-α-L-mannopyranosyl-(1→2)]-4-O-acetyl-6-deoxy-β-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl 2-O-β-D-galactopyranosyl-β-D-glucopyranosiduronic acidMolecular Formula
C67H104O33Molecular Mass
1437.52Cite this Page
(3β,4α,16α)-28-[(O-6-Deoxy-α-L-mannopyranosyl-(1→3)-O-[O-β-D-xylopyranosyl-(1→4)-6-deoxy-α-L-mannopyranosyl-(1→2)]-4-O-acetyl-6-deoxy-β-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl 2-O-β-D-galactopyranosyl-β-D-glucopyranosiduronic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=287386-81-6 (retrieved ) (CAS RN: 287386-81-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C67H104O33/c1-24-36(73)39(76)45(82)56(89-24)98-52-49(92-27(4)70)26(3)91-60(53(52)99-57-47(84)43(80)48(25(2)90-57)95-55-44(81)37(74)30(71)22-88-55)100-61(87)67-18-17-62(5,6)19-29(67)28-11-12-33-63(7)15-14-35(64(8,23-69)32(63)13-16-65(33,9)66(28,10)20-34(67)72)94-59-51(42(79)41(78)50(96-59)54(85)86)97-58-46(83)40(77)38(75)31(21-68)93-58/h11,23-26,29-53,55-60,68,71-84H,12-22H2,1-10H3,(H,85,86)/t24-,25-,26+,29-,30+,31+,32+,33+,34+,35-,36-,37-,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50-,51+,52-,53+,55-,56-,57-,58-,59+,60-,63-,64-,65+,66+,67+/m0/s1
InChIKey
InChIKey=NCECUVMWTCHHHY-KCOQNGSOSA-N
SMILES
C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@H](C)O2)[C@@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](OC(C)=O)[C@@H](C)O1)(=O)[C@]56[C@](C=7[C@@](C)(C[C@H]5O)[C@@]8(C)[C@](CC7)([C@]9(C)[C@@](CC8)([C@@](C=O)(C)[C@@H](O[C@H]%10[C@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O)[C@H]%11O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O%10)CC9)[H])[H])(CC(C)(C)CC6)[H]
Canonical SMILES
O=CC1(C)C(OC2OC(C(=O)O)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)CCC4(C)C1CCC5(C)C4CC=C6C7CC(C)(C)CCC7(C(=O)OC8OC(C)C(OC(=O)C)C(OC9OC(C)C(O)C(O)C9O)C8OC%10OC(C)C(OC%11OCC(O)C(O)C%11O)C(O)C%10O)C(O)CC65C
Other Names for this Substance
- β-D-Glucopyranosiduronic acid, (3β,4α,16α)-28-[(O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[O-β-D-xylopyranosyl-(1→4)-6-deoxy-α-L-mannopyranosyl-(1→2)]-4-O-acetyl-6-deoxy-β-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl 2-O-β-D-galactopyranosyl-
- (3β,4α,16α)-28-[(O-6-Deoxy-α-L-mannopyranosyl-(1→3)-O-[O-β-D-xylopyranosyl-(1→4)-6-deoxy-α-L-mannopyranosyl-(1→2)]-4-O-acetyl-6-deoxy-β-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl 2-O-β-D-galactopyranosyl-β-D-glucopyranosiduronic acid