Marvin 07181309212D 39 43 0 0 0 0 999 V2000 9.9240 -16.0647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9240 -16.8924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6383 -17.3021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6383 -15.6467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3526 -16.0647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3491 -16.8924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0602 -17.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7794 -16.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0672 -15.6516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7790 -16.0734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7959 -14.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0726 -14.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5076 -14.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4938 -15.6674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1964 -16.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9174 -15.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2242 -14.4412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9270 -14.8695 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6453 -14.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6670 -13.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9643 -13.2267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2397 -13.6206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6383 -14.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2059 -15.6530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2077 -17.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6392 -18.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3564 -18.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0452 -17.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3411 -17.7159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3452 -15.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0600 -16.4786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7707 -15.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4856 -16.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2170 -15.2663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6384 -15.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6358 -16.1107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3564 -14.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9846 -12.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5323 -13.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 3 6 1 0 0 0 0 5 4 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 4 23 1 1 0 0 0 1 24 1 6 0 0 0 9 12 1 0 0 0 0 2 25 1 6 0 0 0 10 14 1 0 0 0 0 3 26 1 6 0 0 0 13 11 2 0 0 0 0 26 27 1 0 0 0 0 11 12 1 0 0 0 0 3 28 1 0 0 0 0 13 14 1 0 0 0 0 6 29 1 6 0 0 0 1 2 1 0 0 0 0 5 30 1 1 0 0 0 1 4 1 0 0 0 0 9 31 1 6 0 0 0 2 3 1 0 0 0 0 10 32 1 1 0 0 0 5 9 1 0 0 0 0 14 33 1 6 0 0 0 13 17 1 0 0 0 0 17 34 1 1 0 0 0 14 15 1 0 0 0 0 18 35 1 1 0 0 0 15 16 1 0 0 0 0 35 36 2 0 0 0 0 16 18 1 0 0 0 0 35 37 1 0 0 0 0 17 18 1 0 0 0 0 21 38 1 6 0 0 0 6 7 1 0 0 0 0 22 39 1 1 0 0 0 M END > CHEBI:66321 > weigelic acid > A pentacyclic triterpenoid that is urs-12-ene substituted by hydroxy groups at positions 1, 2, 3 and 23 and a carboxy group at position 28 (the 1β,2α,3α stereoisomer). Isolated from Weigela subsessilis, it exhibits anticomplement activity against complement induced hemolysis. > 3 > (1beta,2alpha,3alpha)-1,2,3,23-tetrahydroxyurs-12-en-28-oic acid > C30H48O6 > 504.69850 > 504.34509 > 0 > [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)[C@H](O)[C@@H](O)[C@@H](O)[C@@]2(C)CO > InChI=1S/C30H48O6/c1-16-9-12-30(25(35)36)14-13-27(4)18(21(30)17(16)2)7-8-20-28(27,5)11-10-19-26(3,15-31)23(33)22(32)24(34)29(19,20)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19+,20+,21+,22+,23-,24-,26+,27-,28-,29+,30+/m1/s1 > NFPZOORPDJBGME-BLOZSHLCSA-N > 10508037 > 16595930 $$$$