Mrv0541 12021313532D 39 43 0 0 0 0 999 V2000 13.1798 0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4627 0.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4502 -0.3753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7413 -0.7838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8887 0.4253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3195 -0.7838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4634 -1.6136 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0325 -0.3670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3195 -1.6094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7497 0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6066 -2.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0325 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4724 -0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8936 -1.6094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1806 -2.0222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1590 -0.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7497 -1.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8803 -0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6066 -0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0325 -2.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1882 1.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6100 0.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0506 -0.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8762 -0.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9178 2.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8936 -0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2687 0.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7504 -2.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6267 1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4460 -1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2597 -0.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7330 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3112 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3856 -2.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0944 -2.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3431 2.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5175 2.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3153 -2.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0242 -1.1925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 8 1 0 0 0 0 7 15 1 0 0 0 0 8 4 1 0 0 0 0 9 6 1 0 0 0 0 10 2 1 0 0 0 0 11 9 1 0 0 0 0 12 10 2 0 0 0 0 5 13 1 1 0 0 0 14 11 1 0 0 0 0 14 15 1 1 0 0 0 16 18 1 0 0 0 0 17 4 1 0 0 0 0 18 5 1 0 0 0 0 19 6 1 0 0 0 0 20 17 1 0 0 0 0 21 1 1 0 0 0 0 22 5 1 0 0 0 0 23 7 2 0 0 0 0 24 7 2 0 0 0 0 25 21 1 0 0 0 0 26 19 1 0 0 0 0 27 13 2 0 0 0 0 28 7 1 0 0 0 0 29 25 1 0 0 0 0 3 30 1 6 0 0 0 31 13 1 0 0 0 0 4 32 1 1 0 0 0 6 33 1 1 0 0 0 34 11 1 0 0 0 0 35 11 1 0 0 0 0 36 25 1 0 0 0 0 37 25 1 0 0 0 0 9 38 1 6 0 0 0 8 39 1 6 0 0 0 29 22 1 0 0 0 0 16 3 1 0 0 0 0 12 8 1 0 0 0 0 20 9 1 0 0 0 0 14 26 1 0 0 0 0 M END > CHEBI:69217 > fatsicarpain B > A pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by a sulfoxy group at position 3 and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. > 3 > rel-(3S)-3-(sulfooxy)oleana-11,13(18)-dien-28-oic acid > C30H46O6S > 534.74800 > 534.30151 > 0 > CC1(C)CC[C@@]2(CC[C@]3(C)C(C=C[C@@H]4[C@@]5(C)CC[C@H](OS(O)(=O)=O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O > InChI=1S/C30H46O6S/c1-25(2)14-16-30(24(31)32)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(36-37(33,34)35)26(3,4)21(27)10-13-29(22,28)7/h8-9,21-23H,10-18H2,1-7H3,(H,31,32)(H,33,34,35)/t21-,22+,23-,27-,28+,29+,30-/m0/s1 > NXFKKVRHIZTYMJ-HLYSYWIOSA-N > 21876590 > 21766884 $$$$