Marvin 09250617012D 31 34 0 0 0 0 999 V2000 -1.5419 2.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 2.2679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8519 2.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 1.3408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1435 0.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 1.8553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7574 1.0303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 3.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 2.6802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7574 3.5052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 3.1946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1012 3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 3.0109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1568 3.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 3.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 2.2676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3225 3.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 3.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 3.6662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6716 4.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 2.2058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5180 2.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 1.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 0.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 1.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6953 2.1442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 1.6004 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1253 1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 12 1 0 0 0 0 12 10 1 0 0 0 0 7 30 1 0 0 0 0 10 7 1 0 0 0 0 10 1 1 0 0 0 0 30 3 1 0 0 0 0 3 1 1 0 0 0 0 7 5 1 0 0 0 0 5 2 1 0 0 0 0 17 2 1 0 0 0 0 3 4 1 1 0 0 0 5 6 1 1 0 0 0 7 8 1 1 0 0 0 12 9 1 6 0 0 0 10 11 1 6 0 0 0 12 13 1 1 0 0 0 14 15 1 6 0 0 0 14 17 1 0 0 0 0 17 22 1 0 0 0 0 15 16 1 0 0 0 0 22 27 1 0 0 0 0 27 16 1 0 0 0 0 17 18 1 1 0 0 0 27 20 1 0 0 0 0 18 20 1 0 0 0 0 20 19 1 6 0 0 0 20 21 1 1 0 0 0 22 26 1 1 0 0 0 26 24 1 0 0 0 0 24 23 1 0 0 0 0 24 25 2 0 0 0 0 27 28 1 6 0 0 0 30 29 1 0 0 0 0 30 31 1 0 0 0 0 M END > CHEBI:5542 > grayanotoxin I > A tetracyclic diterpenoid that is grayanotoxane in which the pro-R hydrogen at position 14 is substituted by an acetoxy group and in which the 3β-, 5-, 6β-, 10-, and 16- positions are substituted by hydroxy groups. > 3 > rhodotoxin; Perhydro-2beta,4alpha,8alpha,11beta,11abeta-pentahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aalphaH-cyclopenta(b)heptalen-12beta-yl acetate; Grayanotoxin I; grayanotoxane-3,5,6,10,14,16-hexol 14-acetate; asebotoxin; andromedotoxin; acetylandromedol; (3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate > (14R)-3beta,5,6beta,10,16-pentahydroxygrayanotoxan-14-yl acetate > C22H36O7 > 412.51704 > 412.24610 > 0 > [H][C@]12CC[C@H]3[C@@](C)(O)[C@]4([H])C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]3(C[C@@]1(C)O)[C@@H]2OC(C)=O > InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1 > NXCYBYJXCJWMRY-VGBBEZPXSA-N > 2065643 > 4720-09-6 > 2065643 > 4720-09-6 > C09103 > C00003434 > 4293525; 8481104 $$$$