Marvin 04161312072D 36 39 0 0 0 0 999 V2000 -1.9527 -23.7688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2401 -24.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 -23.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 -22.9428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5211 -21.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 -21.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9527 -22.9437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2401 -22.5291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9575 -22.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6672 -24.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 -23.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 -25.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 -22.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3845 -22.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1001 -22.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8146 -22.9466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1012 -21.7101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1891 -21.7165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1825 -22.5374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9613 -22.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 -22.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 -21.4705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1824 -20.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 -23.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -20.6427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6781 -20.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 -20.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1082 -20.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8262 -20.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 -20.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8322 -21.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -21.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5502 -21.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -20.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7911 -21.4677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 -22.1187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 8 9 1 1 0 0 0 7 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 8 4 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 22 18 1 0 0 0 0 7 1 1 0 0 0 0 18 23 1 1 0 0 0 1 10 1 1 0 0 0 19 24 1 6 0 0 0 22 25 1 0 0 0 0 10 11 1 0 0 0 0 25 26 1 0 0 0 0 1 2 1 0 0 0 0 26 27 1 0 0 0 0 10 12 2 0 0 0 0 27 28 1 0 0 0 0 8 6 1 0 0 0 0 28 29 2 0 0 0 0 7 13 1 6 0 0 0 29 30 1 0 0 0 0 4 19 1 0 0 0 0 29 31 1 0 0 0 0 13 14 1 0 0 0 0 31 32 2 0 0 0 0 18 5 1 0 0 0 0 31 33 1 0 0 0 0 14 15 1 0 0 0 0 25 34 1 6 0 0 0 5 6 1 0 0 0 0 22 35 1 6 0 0 0 15 16 1 0 0 0 0 4 36 1 1 0 0 0 M END > CHEBI:66626 > nigranoic acid > A tetracyclic triterpenoid that is 3,4-secocycloarta-4(28),24-(Z)-diene substituted by carboxy groups at positions 3 and 26. Isolated from Schisandra henryi and Schisandra propinqua, it exhibits cytotoxic and anti-HIV activities. > 3 > 3,4-secocycloarta-4(28),24-(Z)-diene-3,26-dioic acid > (2Z,6R)-6-[(1R,3aS,3bS,6S,6aR,7aS,9aR)-6a-(2-carboxyethyl)-3a,9a-dimethyl-6-(prop-1-en-2-yl)dodecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-1-yl]-2-methylhept-2-enoic acid > C30H46O4 > 470.68380 > 470.33961 > 0 > [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@H](C(C)=C)[C@@]4(CCC(O)=O)C[C@@]34CC[C@]12C)[C@H](C)CC\C=C(\C)C(O)=O > InChI=1S/C30H46O4/c1-19(2)22-10-11-24-28(6)14-12-23(20(3)8-7-9-21(4)26(33)34)27(28,5)16-17-30(24)18-29(22,30)15-13-25(31)32/h9,20,22-24H,1,7-8,10-18H2,2-6H3,(H,31,32)(H,33,34)/b21-9-/t20-,22+,23-,24+,27-,28+,29-,30+/m1/s1 > NJFOSFIPGRXARF-BRTULJEKSA-N > 39111-07-4 > 2314904 > 39111-07-4 > 11395273; 14661856; 16499331; 16557460; 20860030; 21232955; 8778243 $$$$