CDK 1030232202 71 73 0 0 0 0 0 0 0 0999 V2000 12.7823 1.6070 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.2332 2.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1692 1.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3954 2.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3343 0.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3845 1.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1296 2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3046 2.0945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8818 2.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2158 2.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6402 2.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4841 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4316 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1552 3.5157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9992 2.6757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3347 3.4295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4908 4.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1787 2.5895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8498 4.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0058 4.9368 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 8.5737 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3414 5.6905 0.0000 C 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 7.1447 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8565 6.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1114 7.1425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0315 6.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4440 7.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7766 7.1425 0.0000 O 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 9.4440 8.4525 0.0000 C 0 0 2 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 5.0013 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1585 8.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7295 8.8649 0.0000 C 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 10.1585 9.6899 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 10.8730 10.1025 0.0000 N 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 10.8730 10.9275 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 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1585 11.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5874 11.3399 0.0000 C 0 0 1 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 12.3019 10.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5874 12.1650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8730 12.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3019 12.5775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0164 12.1650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3019 13.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0164 11.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7308 12.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0164 13.8150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0164 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 6 3 1 1 0 0 0 6 7 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 1 0 0 0 13 8 1 0 0 0 0 9 14 1 1 0 0 0 9 15 1 0 0 0 0 13 16 1 1 0 0 0 13 17 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 16 20 1 0 0 0 0 21 17 1 0 0 0 0 22 18 1 0 0 0 0 18 23 1 6 0 0 0 19 24 1 1 0 0 0 21 25 1 1 0 0 0 26 21 1 0 0 0 0 22 27 1 6 0 0 0 23 28 1 0 0 0 0 29 26 1 0 0 0 0 26 30 1 6 0 0 0 28 31 2 0 0 0 0 29 32 1 1 0 0 0 33 29 1 0 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 6 0 0 0 34 37 1 0 0 0 0 34 38 2 0 0 0 0 35 39 2 0 0 0 0 37 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 39 43 1 0 0 0 0 44 40 1 0 0 0 0 42 45 2 0 0 0 0 42 46 1 0 0 0 0 44 47 1 0 0 0 0 44 48 1 1 0 0 0 45 49 1 0 0 0 0 47 50 1 0 0 0 0 49 51 2 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 2 0 0 0 0 53 56 1 0 0 0 0 54 57 2 0 0 0 0 58 54 1 0 0 0 0 55 59 1 0 0 0 0 58 60 1 6 0 0 0 61 58 1 0 0 0 0 59 62 2 0 0 0 0 59 63 1 0 0 0 0 61 64 1 1 0 0 0 65 61 1 0 0 0 0 65 66 1 6 0 0 0 65 67 1 0 0 0 0 66 68 1 0 0 0 0 66 69 1 0 0 0 0 67 70 1 0 0 0 0 70 71 1 0 0 0 0 9 12 1 0 0 0 0 19 22 1 0 0 0 0 40 41 1 0 0 0 0 M END > CHEBI:221759 > Calyculinamide A > 2 > [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13E)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate > C50H83N4O16P > 1027.200 > 1026.55417 > 0 > P(=O)(O[C@@H]1C([C@]2(O[C@H]([C@@H](C)[C@@H](C2)O)C/C=C/C=3N=C([C@H](CCNC(=O)[C@@H](O)[C@@H](O)[C@@H](N(C)C)COC)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(=O)N)/C)/C)\C)C)C)(C)C)(O)O > InChI=1S/C50H83N4O16P/c1-28(22-41(51)57)16-14-17-29(2)31(4)23-32(5)42(58)34(7)37(55)24-40(66-13)45-46(70-71(62,63)64)49(8,9)50(69-45)25-38(56)33(6)39(68-50)19-15-18-35-26-67-48(53-35)30(3)20-21-52-47(61)44(60)43(59)36(27-65-12)54(10)11/h14-18,22-23,26,30,32-34,36-40,42-46,55-56,58-60H,19-21,24-25,27H2,1-13H3,(H2,51,57)(H,52,61)(H2,62,63,64)/b16-14+,18-15+,28-22+,29-17+,31-23+/t30-,32+,33-,34-,36-,37-,38+,39-,40-,42+,43-,44-,45+,46-,50+/m0/s1 > GTJWBKWRZBNEEQ-NVWSLSKVSA-N $$$$