Mrv1652304282222462D 66 72 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 0 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 1 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 2 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 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 -2.4083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4175 -3.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2348 -2.9468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5457 -2.1826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0393 -1.5313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2221 -1.6441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7157 -0.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0266 -0.2286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5203 0.4227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8311 1.1869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6484 1.2997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1547 0.6484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8439 -0.1158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9720 0.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 2.0639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3248 1.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 0.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3502 -0.7671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3629 -2.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7411 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5584 -3.4853 0.0000 O 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 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 -0.4543 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 4.2663 -1.2846 0.0000 O 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 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 1 0 0 0 0 0 0 0 0 0 7.5148 -0.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0466 -1.3344 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 9.1390 -0.4133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6072 0.2174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8875 0.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9511 -0.2681 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 7.7663 -2.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 -2.7410 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 7 6 1 6 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 0 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 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 1 0 0 0 32 31 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 36 38 1 1 0 0 0 35 39 1 6 0 0 0 34 40 1 1 0 0 0 33 41 1 1 0 0 0 29 42 1 6 0 0 0 28 43 1 1 0 0 0 27 44 1 6 0 0 0 44 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 22 48 1 6 0 0 0 14 49 1 6 0 0 0 13 50 1 1 0 0 0 11 51 1 6 0 0 0 8 52 1 1 0 0 0 3 53 1 0 0 0 0 3 54 1 0 0 0 0 2 55 1 1 0 0 0 56 55 1 6 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 56 61 1 0 0 0 0 61 62 1 6 0 0 0 60 63 1 1 0 0 0 59 64 1 6 0 0 0 58 65 1 1 0 0 0 65 66 1 0 0 0 0 M END > NP0075490 > NP-MRD > C[C@H](CC[C@@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C > InChI=1S/C48H82O18/c1-21(10-14-29(51)45(5,6)66-43-40(37(58)34(55)27(20-50)63-43)65-41-38(59)35(56)32(53)22(2)61-41)23-16-17-46(7)28-13-11-24-25(48(28,9)30(52)18-47(23,46)8)12-15-31(44(24,3)4)64-42-39(60)36(57)33(54)26(19-49)62-42/h11,21-23,25-43,49-60H,10,12-20H2,1-9H3/t21-,22+,23-,25-,26-,27-,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41+,42-,43+,46+,47-,48+/m1/s1 > YNGPRTMJOCQWDU-ASTYOCLCSA-N > C48H82O18 > 947.166 > 946.5501158 > 18 > 148 > 102.2447107215722 > 0 > 12 > 0 > 0 > (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(3R,6R)-3-hydroxy-6-[(1R,2R,5S,10S,11S,14R,15R,17R)-17-hydroxy-1,6,6,11,15-pentamethyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol > 1.27 > 0.11348349766666765 > -3.61 > 1 > 7 > 0 > 12.3203295050224 > 11.852488953110822 > -3.6121826294395643 > 298.14 > 234.37060000000017 > 13 > 0 > 2.34e-01 g/l > (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(3R,6R)-3-hydroxy-6-[(1R,2R,5S,10S,11S,14R,15R,17R)-17-hydroxy-1,6,6,11,15-pentamethyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol > 0 > NP0075490 > (+)-Khekadaengoside M $$$$