CDK 1030232203 75 77 0 0 0 0 0 0 0 0999 V2000 11.3533 1.6071 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.9054 0.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1818 2.4140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7402 1.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1603 1.7785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7949 2.9661 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.9556 1.3099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3470 2.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4080 3.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2429 3.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7007 2.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2882 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8757 2.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4543 2.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7869 2.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6207 1.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2882 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2112 2.8482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0552 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0027 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7263 3.5157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5703 2.6758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9059 3.4294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0618 4.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7498 2.5895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4209 4.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5770 4.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1448 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9125 5.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4276 6.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6825 7.1426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6026 6.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0151 7.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3477 7.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0151 8.4525 0.0000 C 0 0 2 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 3.5724 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7295 8.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3006 8.8650 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 8.7295 9.6900 0.0000 C 0 0 2 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 9.4440 10.1025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0151 10.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4440 10.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 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 8.7295 11.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1585 11.3400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4290 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8730 10.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1585 12.1650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4440 12.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8730 12.5775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5875 12.1650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8730 13.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5875 11.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3019 12.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5875 13.8150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5875 14.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 1 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 12 7 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 1 0 0 0 17 12 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 22 18 1 0 0 0 0 23 19 1 0 0 0 0 20 24 1 0 0 0 0 25 21 1 0 0 0 0 26 22 1 0 0 0 0 22 27 1 6 0 0 0 23 28 1 1 0 0 0 25 29 1 1 0 0 0 30 25 1 0 0 0 0 26 31 1 6 0 0 0 27 32 1 0 0 0 0 33 30 1 0 0 0 0 30 34 1 6 0 0 0 32 35 2 0 0 0 0 33 36 1 1 0 0 0 37 33 1 0 0 0 0 35 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 6 0 0 0 38 41 1 0 0 0 0 38 42 2 0 0 0 0 39 43 2 0 0 0 0 41 44 2 0 0 0 0 42 45 1 0 0 0 0 43 46 1 0 0 0 0 43 47 1 0 0 0 0 48 44 1 0 0 0 0 46 49 2 0 0 0 0 46 50 1 0 0 0 0 48 51 1 0 0 0 0 48 52 1 1 0 0 0 49 53 1 0 0 0 0 54 51 1 0 0 0 0 53 55 2 0 0 0 0 54 56 1 1 0 0 0 54 57 1 0 0 0 0 55 58 1 0 0 0 0 56 59 1 0 0 0 0 58 60 2 0 0 0 0 58 61 1 0 0 0 0 59 62 2 0 0 0 0 63 59 1 0 0 0 0 60 64 1 0 0 0 0 63 65 1 6 0 0 0 66 63 1 0 0 0 0 64 67 3 0 0 0 0 66 68 1 1 0 0 0 69 66 1 0 0 0 0 69 70 1 6 0 0 0 69 71 1 0 0 0 0 70 72 1 0 0 0 0 70 73 1 0 0 0 0 71 74 1 0 0 0 0 74 75 1 0 0 0 0 13 16 1 0 0 0 0 23 26 1 0 0 0 0 44 45 1 0 0 0 0 M END > CHEBI:226885 > Phosphocalyculin C > 2 > [(2R,3R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2S,4R)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]pentan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] phosphono hydrogen phosphate > C51H84N4O18P2 > 1103.191 > 1102.52559 > 0 > P(=O)(OP(=O)(O)O)(O[C@@H]1C(C2(O[C@H]([C@@H](C)[C@@H](C2)O)C/C=C/C=3N=C([C@H](C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H](N(C)C)COC)C)C)OC3)O[C@@H]1[C@@H](OC)C[C@H](O)[C@@H]([C@H](O)[C@@H](/C=C(/C(=C/C=C/C(=C\C#N)/C)/C)\C)C)C)(C)C)O > InChI=1S/C51H84N4O18P2/c1-29(21-22-52)17-15-18-30(2)31(3)23-32(4)43(58)36(8)39(56)25-42(68-14)46-47(72-75(65,66)73-74(62,63)64)50(9,10)51(71-46)26-40(57)35(7)41(70-51)20-16-19-37-27-69-49(54-37)33(5)24-34(6)53-48(61)45(60)44(59)38(28-67-13)55(11)12/h15-19,21,23,27,32-36,38-47,56-60H,20,24-26,28H2,1-14H3,(H,53,61)(H,65,66)(H2,62,63,64)/b17-15+,19-16+,29-21-,30-18+,31-23+/t32-,33+,34-,35+,36+,38+,39+,40-,41+,42+,43-,44+,45+,46-,47+,51?/m1/s1 > AMNVCMCQDOSOJU-MLBPBOJASA-N $$$$