Mrv1652307042107073D 81 80 0 0 0 0 999 V2000 -7.2040 3.7979 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5403 2.4768 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4704 2.1445 -0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9417 3.1204 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7844 0.7809 -0.9338 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4538 1.1466 -1.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8538 0.1202 0.3680 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2554 -0.0921 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 -0.9413 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 -1.8485 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5462 -1.8521 -1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 -2.8562 0.6435 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9489 -4.1124 0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 -2.7953 0.2422 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6668 -3.0136 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2597 -1.6080 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 -1.6745 1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 -2.9894 2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3197 -0.4687 2.2583 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1166 -0.2522 3.6415 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 -0.3938 1.9400 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5230 -1.4752 2.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 0.0446 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6657 -0.4175 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 -1.5430 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 0.2100 -1.7411 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5927 1.0873 -1.8818 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9744 0.7381 -2.1285 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9207 1.3483 -3.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3853 1.7826 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 2.1122 -0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7197 2.4263 -1.3881 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9834 3.4574 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6968 4.6071 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2732 3.7074 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1641 4.1099 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9401 1.7601 -2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 3.1478 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 2.9770 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0391 4.1375 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2444 0.3735 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 1.7008 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5025 1.0007 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5321 -1.1676 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9840 0.6012 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3089 0.0731 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 -1.0673 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 -1.2432 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6203 -1.8130 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2803 -2.9176 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4508 -2.8323 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2325 -4.7752 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4697 -3.6803 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 -2.1383 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 -3.2927 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 -3.9304 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4399 -0.6423 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -3.7168 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 -2.8751 3.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1679 -3.4474 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 0.4147 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 0.5263 3.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 0.5537 2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -1.4985 3.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -1.2893 2.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3509 -2.5070 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2782 0.9164 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 -1.7290 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4076 -1.3559 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0597 -2.5261 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4237 -0.6715 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 1.9957 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6992 -0.1011 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 1.0177 -4.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8337 1.0781 -4.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8864 2.4576 -3.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4968 1.6239 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7149 2.8554 -2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6613 4.2378 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4814 2.9916 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0339 3.8923 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 6 0 0 0 6 42 1 0 0 0 0 7 43 1 1 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 1 0 0 0 13 52 1 0 0 0 0 14 53 1 1 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 6 0 0 0 20 62 1 0 0 0 0 21 63 1 1 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 6 0 0 0 27 72 1 0 0 0 0 28 73 1 6 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END > NP0014501 > NP-MRD > [H]O[C@]([H])(C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(C(\[H])=C(/C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C(\[H])=C(/C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C(\[H])=C(/C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > InChI=1S/C28H48O5/c1-11-16(3)25(30)17(4)13-18(5)26(31)19(6)14-20(7)27(32)21(8)15-22(9)28(33)23(10)24(29)12-2/h11,13-15,17,19,21,23,25-28,30-33H,12H2,1-10H3/b16-11+,18-13+,20-14+,22-15+/t17-,19-,21-,23-,25+,26+,27+,28+/m0/s1 > UDBCKHVMMVRQSN-GGDQHVOISA-N > C28H48O5 > 464.687 > 464.350174646 > 5 > 81 > 54.95920810571698 > 1 > 4 > 0 > 0 > (4R,5S,6E,8S,9S,10E,12S,13S,14E,17S,18E)-5,9,13,17-tetrahydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraen-3-one > 3.71 > 4.572207886666666 > -4.47 > 0 > 0 > 0 > 18.73248208730271 > 14.198598738213821 > -0.6682648387875135 > 97.99000000000001 > 139.95530000000002 > 13 > 1 > 1.57e-02 g/l > (4R,5S,6E,8S,9S,10E,12S,13S,14E,17S,18E)-5,9,13,17-tetrahydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraen-3-one > 0 > NP0014501 > Pestalpolyol F $$$$