HMDB0036948 RDKit 3D Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl... 227238 0 0 0 0 0 0 0 0999 V2000 -3.7189 8.7050 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2205 7.6132 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8699 7.5826 -1.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0616 6.6303 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5703 5.5626 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4496 4.7399 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0465 3.6681 -0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0822 3.2162 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3660 1.8884 0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8960 1.1494 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9867 0.6933 2.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6302 1.7332 2.8344 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0372 1.7356 2.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8363 2.7949 3.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6465 0.8244 2.1643 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1994 -0.1789 3.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7226 0.0941 4.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8441 0.0905 3.1827 O 0 0 0 0 0 0 0 0 0 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