Marvin 04031311222D 39 43 0 0 0 0 999 V2000 -1.1671 -2.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5752 -1.9792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9922 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 2.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7563 2.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 2.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2876 -0.7380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2876 -1.5669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5716 -0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8599 -0.7380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8634 -1.5669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1508 -1.9842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5700 -1.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -0.3264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5695 -0.7466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5864 0.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -0.3421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9902 -0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7126 -0.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 0.8879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7222 0.4571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4421 0.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 1.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 1.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 -0.7838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 0.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2777 -1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5613 0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 -2.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -2.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0071 -0.3278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 -1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 -2.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0108 0.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -1.1546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 6 0 0 0 8 2 1 0 0 0 0 2 11 1 0 0 0 0 3 34 1 0 0 0 0 5 4 1 0 0 0 0 25 5 1 0 0 0 0 5 26 1 0 0 0 0 6 5 1 0 0 0 0 7 35 1 1 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 36 1 1 0 0 0 10 9 1 0 0 0 0 10 32 1 1 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 6 0 0 0 12 33 1 1 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 6 0 0 0 15 31 1 1 0 0 0 15 19 1 0 0 0 0 18 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 30 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 1 0 0 0 23 24 1 0 0 0 0 23 27 1 1 0 0 0 24 25 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 M END > CHEBI:73086 > protobassic acid > A pentacyclic triterpenoid that is oleanolic acid substituted by hydroxy groups at positions 2, 6 and 23. > 3 > (2beta,3beta,6beta)-2,3,6,23-tetrahydroxyolean-12-en-28-oic acid > C30H48O6 > 504.69850 > 504.34509 > 0 > [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@]3([H])[C@H](O)C[C@@]12C)C(O)=O > InChI=1S/C30H48O6/c1-25(2)9-11-30(24(35)36)12-10-28(5)17(18(30)13-25)7-8-21-26(3)14-20(33)23(34)27(4,16-31)22(26)19(32)15-29(21,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20-,21+,22+,23-,26+,27-,28+,29+,30-/m0/s1 > IDQVFXZQPGAVAM-YPRSBIJBSA-N > 37905-13-8 > 5913850 > 37905-13-8 > 14559279; 20603877 $$$$