Mrv1652304282218462D 45 49 0 0 1 0 999 V2000 6.1708 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 0.5577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9193 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 1.5287 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4830 0.7528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0148 0.1221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8269 0.2673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3587 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 -0.1684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6708 0.6076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0195 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 -0.1416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0596 -0.7929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3705 -1.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 -1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 -1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 -1.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0939 -2.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 -2.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2389 -1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 1.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 2.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 2.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5311 1.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8025 2.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7951 0.0722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6072 0.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1390 -0.4133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8587 -1.1892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0466 -1.3344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5148 -0.7037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7026 -0.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7663 -2.1103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3905 -1.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9511 -0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4829 -0.8988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 4 1 1 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 14 27 1 6 0 0 0 13 28 1 1 0 0 0 8 29 1 1 0 0 0 6 30 1 6 0 0 0 30 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 2 34 1 1 0 0 0 35 34 1 6 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 1 0 0 0 39 42 1 1 0 0 0 38 43 1 1 0 0 0 37 44 1 6 0 0 0 44 45 1 0 0 0 0 M END > NP0071396 > NP-MRD > CO[C@@H]1C=C2[C@@H](CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@H](CC[C@@]3(C)[C@H]12)[C@H](C)C\C=C\C(C)(C)O > InChI=1S/C37H62O8/c1-21(11-10-15-33(2,3)42)22-14-16-37(8)31-25(43-9)19-24-23(35(31,6)17-18-36(22,37)7)12-13-27(34(24,4)5)45-32-30(41)29(40)28(39)26(20-38)44-32/h10,15,19,21-23,25-32,38-42H,11-14,16-18,20H2,1-9H3/b15-10+/t21-,22-,23-,25-,26-,27+,28-,29-,30-,31-,32+,35+,36-,37+/m1/s1 > SQGCPGUUCGINMK-FTNJYLMYSA-N > C37H62O8 > 634.895 > 634.444468956 > 8 > 107 > 73.12038476566164 > 1 > 5 > 0 > 0 > (2R,3R,4R,5S,6R)-2-{[(1S,2S,5S,9R,10R,11S,14R,15R)-14-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-9-methoxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > 4.82 > 4.198214466333333 > -5.14 > 1 > 5 > 0 > 13.200079362108962 > 12.210533817584647 > -1.5797015826943883 > 128.84 > 175.36300000000003 > 8 > 0 > 4.58e-03 g/l > (2R,3R,4R,5S,6R)-2-{[(1S,2S,5S,9R,10R,11S,14R,15R)-14-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-9-methoxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > 0 > NP0071396 > (+)-Karavilagenin B 3-alloside $$$$