Marvin 06271112332D 36 40 0 0 1 0 999 V2000 11.6237 -4.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3111 -4.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3111 -5.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6237 -5.7534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6237 -6.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9087 -6.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1937 -6.5784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4787 -6.9909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7912 -6.5784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0763 -6.9909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0763 -7.7884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3888 -8.2008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6739 -7.7884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6739 -6.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3888 -6.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9087 -4.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9087 -5.3409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1937 -5.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4787 -5.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7912 -5.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4787 -7.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7912 -8.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2112 -3.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0362 -3.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0262 -5.7534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2487 -7.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5338 -6.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0763 -6.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7738 -8.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 -8.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9588 -8.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0763 -8.6133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8187 -7.4584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9362 -6.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6257 -4.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3693 -9.6367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 16 1 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 3 25 2 0 0 0 0 5 4 1 0 0 0 0 17 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 18 7 1 0 0 0 0 7 26 1 6 0 0 0 21 8 1 0 0 0 0 9 8 1 0 0 0 0 8 27 1 1 0 0 0 10 9 1 0 0 0 0 20 9 1 0 0 0 0 9 33 1 6 0 0 0 15 10 1 0 0 0 0 11 10 1 0 0 0 0 10 28 1 1 0 0 0 12 11 1 0 0 0 0 22 11 1 0 0 0 0 11 32 1 6 0 0 0 13 12 1 0 0 0 0 12 29 1 1 0 0 0 12 30 1 6 0 0 0 14 13 1 0 0 0 0 13 31 1 1 0 0 0 15 14 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 17 34 1 1 0 0 0 19 18 2 0 0 0 0 20 19 1 0 0 0 0 22 21 1 0 0 0 0 4 35 1 1 0 0 0 29 36 1 0 0 0 0 M END > CHEBI:62444 > soyasapogenol E > A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13, and is substituted by hydroxy groups at the 3β and 24-positions, and by an oxo group at position 22. > 3 > soyasapogenol-E; soyasapogenol E > (3beta)-3,24-dihydroxyolean-12-en-22-one > C30H48O3 > 456.70030 > 456.36035 > 0 > [H][C@@]12CC(C)(C)CC(=O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C > InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1 > FNRBOAGVUNHDIL-LMZUXBMISA-N > 6750-59-0 > 5774990 > 6750-59-0 > C17420 > CPD-9482 > 10919372; 12172845 $$$$