CDK 1028232202 33 35 0 0 0 0 0 0 0 0999 V2000 5.0013 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7144 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 1.3099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0470 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.0945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1889 1.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 2.7077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7914 2.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7409 1.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 2.5361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4240 3.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 3.1492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2930 2.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 4.1054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 3.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 2.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3351 4.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 3.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1421 4.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 5.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2040 3.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 4.0324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 9 11 1 1 0 0 0 12 10 1 0 0 0 0 10 13 1 1 0 0 0 14 12 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 1 0 0 0 13 17 1 0 0 0 0 18 14 1 0 0 0 0 14 19 1 6 0 0 0 15 20 1 0 0 0 0 21 18 1 0 0 0 0 18 22 1 6 0 0 0 23 21 1 0 0 0 0 21 24 1 1 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 1 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 14 17 1 0 0 0 0 20 21 1 0 0 0 0 25 26 1 0 0 0 0 M END > CHEBI:199641 > 3,4-secocucurbita-4,24E-diene-3-hydroxy-26-carboxylic acid > 2 > (E,6R)-6-[(3R,3aR,5aS,6S,9aR,9bS)-6-(3-hydroxypropyl)-3a,5a,9b-trimethyl-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid > C30H50O3 > 458.727 > 458.37600 > 0 > O=C(O)/C(=C/CC[C@H]([C@@H]1[C@@]2([C@@]([C@H]3[C@@]([C@@H](C(=C(C)C)CC3)CCCO)(C)CC2)(C)CC1)C)C)/C > InChI=1S/C30H50O3/c1-20(2)23-13-14-26-28(5,25(23)12-9-19-31)17-18-29(6)24(15-16-30(26,29)7)21(3)10-8-11-22(4)27(32)33/h11,21,24-26,31H,8-10,12-19H2,1-7H3,(H,32,33)/b22-11+/t21-,24-,25-,26-,28+,29-,30+/m1/s1 > CZJIGFJHVBSALM-CWZIPENLSA-N $$$$