Showing NP-Card for Saccharocarcin F (NP0061451)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 06:14:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 06:14:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0061451 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Saccharocarcin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Saccharocarcin F is found in Lechevalieria aerocolonigenes subsp. antibiotica. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0061451 (Saccharocarcin F)Mrv1652304282208142D 88 97 0 0 1 0 999 V2000 3.1318 1.6629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1335 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 0.6428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9397 1.3351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3678 0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8099 2.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 2.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 3.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2123 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1389 0.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4849 2.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4114 1.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9628 0.5156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5979 0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8893 -0.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9866 -0.9043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3459 -1.4241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6536 -0.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8664 -0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 -1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 -2.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 -2.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7424 -3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 -3.9717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3155 -3.5979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2715 -2.7740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9630 -2.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 -2.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 -4.0479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 -3.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 -4.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 -2.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4765 -4.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -4.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 -0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4218 -0.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1619 -0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6106 0.4308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2354 1.1655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6840 1.8579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5079 1.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8832 1.0807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4345 0.3884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8097 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6337 -0.3887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0823 0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9062 0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2815 -0.4735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8328 -1.1658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0089 -1.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2080 -1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1054 -0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5541 0.1764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1788 0.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6275 1.6035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4514 1.5611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8266 0.8264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3780 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6505 0.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0258 0.0492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8497 0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2249 -0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7763 -1.4202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9524 -1.3778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5771 -0.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5037 -2.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1515 -2.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9001 2.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7240 2.2110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1726 2.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9966 2.8610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3718 2.1262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9231 1.4339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0992 1.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2984 0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1957 2.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4452 3.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2522 2.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7071 1.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3088 2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8601 1.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 2.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 2.9391 0.0000 C 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 4 3 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 21 23 1 0 0 0 0 20 24 1 6 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 29 31 1 1 0 0 0 28 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 27 36 1 1 0 0 0 27 37 1 6 0 0 0 19 38 1 6 0 0 0 17 39 1 0 0 0 0 16 40 1 1 0 0 0 40 41 2 0 0 0 0 42 41 1 1 0 0 0 43 42 1 6 0 0 0 15 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 42 47 1 0 0 0 0 47 48 1 6 0 0 0 49 48 1 1 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 49 54 1 0 0 0 0 53 55 1 1 0 0 0 52 56 1 1 0 0 0 57 56 1 1 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 61 62 1 0 0 0 0 57 62 1 0 0 0 0 61 63 1 1 0 0 0 64 63 1 1 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 64 69 1 0 0 0 0 68 70 1 1 0 0 0 67 71 1 6 0 0 0 60 72 1 1 0 0 0 73 72 1 6 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 73 78 1 0 0 0 0 77 79 1 6 0 0 0 76 80 1 6 0 0 0 75 81 1 6 0 0 0 59 82 1 1 0 0 0 46 83 1 1 0 0 0 44 84 1 1 0 0 0 15 85 1 6 0 0 0 1 86 1 1 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 M END 3D MOL for NP0061451 (Saccharocarcin F)RDKit 3D 191200 0 0 0 0 0 0 0 0999 V2000 -8.8288 -5.4886 -3.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6030 -4.2985 -2.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6788 -3.1334 -2.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5911 -3.4362 -1.3957 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0588 -4.0726 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9912 -3.5415 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3715 -2.2142 1.0330 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2635 -1.3828 2.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3641 -0.0581 2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4524 0.5492 3.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4395 0.8857 1.0930 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3660 1.9059 1.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5553 1.8600 0.8053 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7950 3.0289 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0251 2.7394 -0.9690 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6140 1.8284 -2.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4721 3.9404 -1.5343 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0896 2.1740 -0.0826 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.3324 2.8658 -0.3198 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.5969 2.2288 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8708 2.9196 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6504 0.9732 -0.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6496 2.4530 1.3776 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8472 2.2598 2.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5829 1.6418 1.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1611 1.5489 0.5990 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1427 1.3709 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1305 1.4393 1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7923 1.5008 1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 1.8076 2.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 1.3191 0.1698 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3617 2.5843 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 2.7184 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3047 1.4372 -0.0207 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1007 1.7050 -0.5460 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0878 0.9714 0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 1.3505 1.0721 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0331 0.1078 1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1391 -0.6287 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3876 0.1708 1.5845 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4582 0.0324 0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 -1.0626 1.1237 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5506 -0.7383 1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8043 -0.9598 0.9138 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1210 0.3013 0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3720 0.6809 0.8716 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3382 1.1046 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1814 2.5793 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6058 3.3847 0.6608 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9312 3.7770 0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4306 2.5057 1.8735 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2910 3.4307 3.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2602 1.7579 1.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5650 -1.9824 -0.1637 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5353 -2.3756 -0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8667 -3.5119 -1.4601 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6380 -4.3464 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9769 -3.8437 -0.0986 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9923 -3.0300 1.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6105 -3.1591 -1.2381 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6068 -1.7785 -0.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9454 -3.4283 -2.5474 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2620 -2.1971 -3.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6084 -3.6177 -2.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2258 -1.5879 -0.8608 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2116 -0.2518 -1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2781 -1.9143 0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 1.5870 1.7478 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1854 2.5378 1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0496 1.9873 0.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 1.5009 -2.0182 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6048 2.5418 -2.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 0.0845 -2.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -0.5461 -1.2470 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4152 -1.9086 -1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 0.4048 -0.8303 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3158 0.0526 -0.0478 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9827 -0.6546 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 -0.9249 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9779 -0.8558 -2.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1473 -1.8496 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9540 -1.8057 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0799 -1.4625 2.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 -2.3664 0.1853 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6991 -2.1799 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 -3.6804 0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 -3.2053 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -3.7484 -1.8652 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8874 -5.2573 -3.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4383 -6.1240 -3.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5426 -6.1832 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2636 -4.5240 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3028 -3.9737 -3.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2594 -2.2105 -2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2906 -2.8605 -3.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9470 -4.2366 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5285 -5.0765 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3562 -4.0621 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2016 -1.6397 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0810 -1.9596 3.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4338 0.2037 4.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5328 1.6332 3.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6678 0.1221 4.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0035 0.3766 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5139 0.9688 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8285 4.0134 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9564 3.0956 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4030 1.8325 -2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3498 0.8158 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7339 2.3219 -2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8756 4.2164 -2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2512 1.0824 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3147 3.8901 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8355 4.0108 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2349 2.7112 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6032 2.5140 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4226 3.5333 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5931 2.7018 3.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6778 2.8982 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2183 1.2365 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4618 2.6795 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8198 2.2769 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2358 1.3206 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7652 0.4250 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4091 1.2600 2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 1.2664 3.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 1.6318 2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1694 2.8922 2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7496 1.3671 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9691 3.5053 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 3.6558 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 1.1864 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 2.8143 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 2.1250 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 -0.5790 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 0.2500 2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 -0.4347 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -1.6283 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6271 -0.3631 2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6565 -1.5385 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5275 0.3661 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6940 -1.3166 2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6039 -1.3169 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8108 -0.1439 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2111 0.5752 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3610 0.8567 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9243 2.7574 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1500 2.7244 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9035 4.2480 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0906 3.9526 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3258 1.8793 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2449 2.8433 4.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2013 4.0548 3.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4248 4.1238 2.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1934 -2.9001 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9546 -4.2028 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 -5.4131 -0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9515 -4.3573 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6198 -4.7061 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2197 -3.3751 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6997 -3.4974 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0510 -1.6301 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4953 -4.2613 -3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5661 -2.1346 -4.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3229 -2.1777 -3.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1029 -1.2941 -2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0203 -2.3111 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2948 -0.1528 -2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1280 0.5343 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1231 0.0306 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 1.7509 2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5483 2.6881 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9930 2.2541 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8392 3.5247 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 1.4930 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 3.5125 -2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3414 2.8075 -3.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2834 2.1714 -3.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 -0.6120 -2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 0.0898 -3.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -0.7169 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 -2.4744 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0662 -2.5311 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 -1.9932 -2.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 0.9945 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -0.4975 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 -1.7894 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 -0.4903 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6098 -1.8909 2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3636 -1.2955 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9317 -2.2433 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 85 1 0 85 84 1 0 84 86 1 6 86 87 1 0 87 88 2 0 87 81 1 0 81 82 2 0 82 83 1 0 81 79 1 0 79 80 2 0 79 77 1 0 77 78 1 1 77 76 1 0 76 74 1 0 74 75 1 0 74 73 1 0 73 71 1 0 71 72 1 0 71 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 51 53 1 0 44 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 62 64 1 0 54 65 1 0 65 66 1 0 65 67 1 0 40 68 1 0 68 69 1 0 68 70 1 0 35 34 1 0 34 33 1 0 33 32 2 0 32 31 1 0 31 29 1 0 29 30 1 0 29 28 2 0 28 26 1 0 26 27 1 0 26 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 6 15 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 18 23 1 0 23 24 1 0 23 25 1 0 11 9 1 0 9 10 1 0 9 8 2 0 8 7 1 0 7 6 1 0 6 5 2 0 5 4 1 0 82 84 1 0 31 77 1 0 25 13 1 0 7 84 1 0 34 76 1 0 70 37 1 0 67 42 1 0 53 46 1 0 64 56 1 0 1 89 1 0 1 90 1 0 1 91 1 0 2 92 1 0 2 93 1 0 3 94 1 0 3 95 1 0 4 96 1 6 85190 1 0 85191 1 0 83189 1 0 78186 1 0 78187 1 0 78188 1 0 76185 1 6 74181 1 1 75182 1 0 75183 1 0 75184 1 0 73179 1 0 73180 1 0 71175 1 6 72176 1 0 72177 1 0 72178 1 0 35133 1 6 37134 1 1 38135 1 0 38136 1 0 39137 1 0 39138 1 0 40139 1 1 42140 1 1 43141 1 0 43142 1 0 44143 1 1 46144 1 1 47145 1 0 47146 1 0 48147 1 0 48148 1 0 49149 1 1 50150 1 0 51151 1 1 52152 1 0 52153 1 0 52154 1 0 54155 1 1 56156 1 6 57157 1 0 57158 1 0 58159 1 1 59160 1 0 60161 1 6 61162 1 0 62163 1 6 63164 1 0 63165 1 0 63166 1 0 65167 1 6 66168 1 0 66169 1 0 66170 1 0 68171 1 1 69172 1 0 69173 1 0 69174 1 0 34132 1 1 33131 1 0 32130 1 0 31129 1 6 30126 1 0 30127 1 0 30128 1 0 28125 1 0 26121 1 6 27122 1 0 27123 1 0 27124 1 0 11104 1 6 13105 1 6 14106 1 0 14107 1 0 16108 1 0 16109 1 0 16110 1 0 17111 1 0 18112 1 1 19113 1 0 21114 1 0 21115 1 0 21116 1 0 23117 1 6 24118 1 0 24119 1 0 24120 1 0 10101 1 0 10102 1 0 10103 1 0 8100 1 0 7 99 1 6 6 98 1 0 5 97 1 0 M END 3D SDF for NP0061451 (Saccharocarcin F)Mrv1652304282208142D 88 97 0 0 1 0 999 V2000 3.1318 1.6629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1335 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 0.6428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9397 1.3351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3678 0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8099 2.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 2.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 3.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2123 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1389 0.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4849 2.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4114 1.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9628 0.5156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5979 0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8893 -0.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9866 -0.9043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3459 -1.4241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6536 -0.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8664 -0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 -1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 -2.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 -2.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7424 -3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 -3.9717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3155 -3.5979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2715 -2.7740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9630 -2.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 -2.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 -4.0479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 -3.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 -4.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 -2.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4765 -4.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -4.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 -0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4218 -0.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1619 -0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6106 0.4308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2354 1.1655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6840 1.8579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5079 1.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8832 1.0807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4345 0.3884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8097 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6337 -0.3887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0823 0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9062 0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2815 -0.4735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8328 -1.1658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0089 -1.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2080 -1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1054 -0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5541 0.1764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1788 0.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6275 1.6035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4514 1.5611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8266 0.8264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3780 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6505 0.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0258 0.0492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8497 0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2249 -0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7763 -1.4202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9524 -1.3778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5771 -0.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5037 -2.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1515 -2.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9001 2.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7240 2.2110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1726 2.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9966 2.8610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3718 2.1262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9231 1.4339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0992 1.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2984 0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1957 2.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4452 3.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2522 2.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7071 1.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3088 2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8601 1.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 2.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 2.9391 0.0000 C 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 4 3 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 21 23 1 0 0 0 0 20 24 1 6 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 29 31 1 1 0 0 0 28 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 27 36 1 1 0 0 0 27 37 1 6 0 0 0 19 38 1 6 0 0 0 17 39 1 0 0 0 0 16 40 1 1 0 0 0 40 41 2 0 0 0 0 42 41 1 1 0 0 0 43 42 1 6 0 0 0 15 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 42 47 1 0 0 0 0 47 48 1 6 0 0 0 49 48 1 1 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 49 54 1 0 0 0 0 53 55 1 1 0 0 0 52 56 1 1 0 0 0 57 56 1 1 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 61 62 1 0 0 0 0 57 62 1 0 0 0 0 61 63 1 1 0 0 0 64 63 1 1 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 64 69 1 0 0 0 0 68 70 1 1 0 0 0 67 71 1 6 0 0 0 60 72 1 1 0 0 0 73 72 1 6 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 73 78 1 0 0 0 0 77 79 1 6 0 0 0 76 80 1 6 0 0 0 75 81 1 6 0 0 0 59 82 1 1 0 0 0 46 83 1 1 0 0 0 44 84 1 1 0 0 0 15 85 1 6 0 0 0 1 86 1 1 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 M END > <DATABASE_ID> NP0061451 > <DATABASE_NAME> NP-MRD > <SMILES> CCC[C@H]1C[C@@]23OC(=O)C(=C2O)C(=O)[C@@]2(C)[C@@H]4[C@@H](C)C[C@@H](C)[C@H](O[C@H]5CC[C@@H](O[C@@H]6C[C@H](O[C@H]7CC[C@H](O)[C@@H](C)O7)[C@H](O[C@@H]7C[C@H](O)[C@H](O)[C@H](C)O7)[C@H](C)O6)[C@@H](C)O5)[C@H]4C=C[C@@H]2\C(C)=C/[C@@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@H](NC(C)=O)[C@@H](C)O2)\C(C)=C\[C@@H]3C=C1 > <INCHI_IDENTIFIER> InChI=1S/C68H103NO19/c1-15-16-43-17-18-44-27-36(6)59(87-55-31-66(13,77)62(41(11)82-55)69-42(12)70)34(4)25-32(2)46-20-19-45-57(67(46,14)63(74)56-64(75)68(44,30-43)88-65(56)76)33(3)26-35(5)60(45)85-52-24-22-49(38(8)79-52)83-54-29-50(84-51-23-21-47(71)37(7)78-51)61(40(10)81-54)86-53-28-48(72)58(73)39(9)80-53/h17-20,25,27,33-35,37-41,43-55,57-62,71-73,75,77H,15-16,21-24,26,28-31H2,1-14H3,(H,69,70)/b32-25-,36-27+/t33-,34+,35+,37+,38+,39-,40-,41+,43+,44-,45-,46+,47-,48-,49+,50-,51-,52-,53+,54+,55+,57+,58+,59-,60-,61+,62+,66-,67+,68-/m0/s1 > <INCHI_KEY> TWTFRYGNJKVUCY-RRLQYMAOSA-N > <FORMULA> C68H103NO19 > <MOLECULAR_WEIGHT> 1238.56 > <EXACT_MASS> 1237.712430101 > <JCHEM_ACCEPTOR_COUNT> 18 > <JCHEM_ATOM_COUNT> 191 > <JCHEM_AVERAGE_POLARIZABILITY> 134.85578181794148 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[(2R,3R,4S,6S)-6-{[(1S,3S,6S,7E,9S,10R,11Z,13R,16S,17S,18R,20S,21R,22S)-17-{[(2R,5R,6R)-5-{[(2R,4S,5R,6S)-5-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-27-hydroxy-8,10,12,18,20,22-hexamethyl-23,25-dioxo-3-propyl-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,24(27)-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide > <ALOGPS_LOGP> 4.41 > <JCHEM_LOGP> 8.003247608598253 > <ALOGPS_LOGS> -5.51 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.903280437430624 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.6113593836114273 > <JCHEM_PKA_STRONGEST_BASIC> -1.1911961090045953 > <JCHEM_POLAR_SURFACE_AREA> 265.9199999999999 > <JCHEM_REFRACTIVITY> 325.8180999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.87e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[(2R,3R,4S,6S)-6-{[(1S,3S,6S,7E,9S,10R,11Z,13R,16S,17S,18R,20S,21R,22S)-17-{[(2R,5R,6R)-5-{[(2R,4S,5R,6S)-5-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-27-hydroxy-8,10,12,18,20,22-hexamethyl-23,25-dioxo-3-propyl-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,24(27)-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0061451 (Saccharocarcin F)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 5.846 3.104 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 3.983 2.819 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.207 1.489 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 4.650 1.200 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 5.487 2.492 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.287 1.475 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 5.245 4.013 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 6.617 4.713 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 6.776 6.245 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 7.863 3.705 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.025 2.413 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 7.726 1.042 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 9.401 3.626 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 10.238 4.919 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 10.101 2.255 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.264 0.962 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.449 0.029 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.127 -1.701 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.442 -1.688 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.246 -2.658 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 4.953 -1.821 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.351 -0.333 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 3.516 -2.374 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 6.328 -4.196 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 5.037 -5.036 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.119 -6.574 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.828 -7.414 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 2.456 -6.716 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 2.373 -5.178 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 3.664 -4.338 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 1.001 -4.480 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 1.165 -7.556 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 -0.208 -6.858 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.499 -7.698 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.290 -5.320 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 4.623 -8.733 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 3.179 -8.810 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 6.933 -0.234 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 11.987 -0.051 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 9.964 -0.409 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 11.502 -0.488 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 12.340 0.804 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 11.639 2.176 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 12.477 3.468 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 14.015 3.389 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 14.715 2.017 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.878 0.725 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 14.578 -0.646 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 16.116 -0.726 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 16.954 0.567 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 18.492 0.488 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 19.192 -0.884 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 18.355 -2.176 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 16.817 -2.097 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 19.055 -3.548 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 20.730 -0.963 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 21.568 0.329 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 20.867 1.701 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 21.705 2.993 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 23.243 2.914 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 23.943 1.543 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 23.106 0.250 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 25.481 1.463 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 26.181 0.092 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 27.719 0.013 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 28.420 -1.359 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 27.582 -2.651 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 26.044 -2.572 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 25.344 -1.200 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 25.207 -3.864 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 28.283 -4.023 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 24.080 4.206 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 25.618 4.127 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 26.456 5.420 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 27.994 5.340 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 28.694 3.969 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 27.857 2.677 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 26.319 2.756 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 28.557 1.305 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 30.232 3.890 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 28.831 6.633 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 21.004 4.365 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 16.253 1.938 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 11.776 4.839 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 10.939 3.547 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 6.298 4.142 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 5.534 5.480 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 3.994 5.486 0.000 0.00 0.00 C+0 CONECT 1 2 6 86 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 22 CONECT 5 4 6 7 11 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 13 CONECT 11 10 5 12 CONECT 12 11 CONECT 13 10 14 15 CONECT 14 13 CONECT 15 13 16 43 85 CONECT 16 15 17 40 CONECT 17 16 18 39 CONECT 18 17 19 CONECT 19 18 20 38 CONECT 20 19 21 24 CONECT 21 20 22 23 CONECT 22 21 4 CONECT 23 21 CONECT 24 20 25 CONECT 25 24 26 30 CONECT 26 25 27 CONECT 27 26 28 36 37 CONECT 28 27 29 32 CONECT 29 28 30 31 CONECT 30 29 25 CONECT 31 29 CONECT 32 28 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 CONECT 36 27 CONECT 37 27 CONECT 38 19 CONECT 39 17 CONECT 40 16 41 CONECT 41 40 42 CONECT 42 41 43 47 CONECT 43 42 15 44 CONECT 44 43 45 84 CONECT 45 44 46 CONECT 46 45 47 83 CONECT 47 46 42 48 CONECT 48 47 49 CONECT 49 48 50 54 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 56 CONECT 53 52 54 55 CONECT 54 53 49 CONECT 55 53 CONECT 56 52 57 CONECT 57 56 58 62 CONECT 58 57 59 CONECT 59 58 60 82 CONECT 60 59 61 72 CONECT 61 60 62 63 CONECT 62 61 57 CONECT 63 61 64 CONECT 64 63 65 69 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 71 CONECT 68 67 69 70 CONECT 69 68 64 CONECT 70 68 CONECT 71 67 CONECT 72 60 73 CONECT 73 72 74 78 CONECT 74 73 75 CONECT 75 74 76 81 CONECT 76 75 77 80 CONECT 77 76 78 79 CONECT 78 77 73 CONECT 79 77 CONECT 80 76 CONECT 81 75 CONECT 82 59 CONECT 83 46 CONECT 84 44 CONECT 85 15 CONECT 86 1 87 CONECT 87 86 88 CONECT 88 87 MASTER 0 0 0 0 0 0 0 0 88 0 194 0 END SMILES for NP0061451 (Saccharocarcin F)CCC[C@H]1C[C@@]23OC(=O)C(=C2O)C(=O)[C@@]2(C)[C@@H]4[C@@H](C)C[C@@H](C)[C@H](O[C@H]5CC[C@@H](O[C@@H]6C[C@H](O[C@H]7CC[C@H](O)[C@@H](C)O7)[C@H](O[C@@H]7C[C@H](O)[C@H](O)[C@H](C)O7)[C@H](C)O6)[C@@H](C)O5)[C@H]4C=C[C@@H]2\C(C)=C/[C@@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@H](NC(C)=O)[C@@H](C)O2)\C(C)=C\[C@@H]3C=C1 INCHI for NP0061451 (Saccharocarcin F)InChI=1S/C68H103NO19/c1-15-16-43-17-18-44-27-36(6)59(87-55-31-66(13,77)62(41(11)82-55)69-42(12)70)34(4)25-32(2)46-20-19-45-57(67(46,14)63(74)56-64(75)68(44,30-43)88-65(56)76)33(3)26-35(5)60(45)85-52-24-22-49(38(8)79-52)83-54-29-50(84-51-23-21-47(71)37(7)78-51)61(40(10)81-54)86-53-28-48(72)58(73)39(9)80-53/h17-20,25,27,33-35,37-41,43-55,57-62,71-73,75,77H,15-16,21-24,26,28-31H2,1-14H3,(H,69,70)/b32-25-,36-27+/t33-,34+,35+,37+,38+,39-,40-,41+,43+,44-,45-,46+,47-,48-,49+,50-,51-,52-,53+,54+,55+,57+,58+,59-,60-,61+,62+,66-,67+,68-/m0/s1 3D Structure for NP0061451 (Saccharocarcin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C68H103NO19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1238.5600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1237.71243 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-[(2R,3R,4S,6S)-6-{[(1S,3S,6S,7E,9S,10R,11Z,13R,16S,17S,18R,20S,21R,22S)-17-{[(2R,5R,6R)-5-{[(2R,4S,5R,6S)-5-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-27-hydroxy-8,10,12,18,20,22-hexamethyl-23,25-dioxo-3-propyl-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,24(27)-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N-[(2R,3R,4S,6S)-6-{[(1S,3S,6S,7E,9S,10R,11Z,13R,16S,17S,18R,20S,21R,22S)-17-{[(2R,5R,6R)-5-{[(2R,4S,5R,6S)-5-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-27-hydroxy-8,10,12,18,20,22-hexamethyl-23,25-dioxo-3-propyl-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,24(27)-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC[C@H]1C[C@@]23OC(=O)C(=C2O)C(=O)[C@@]2(C)[C@@H]4[C@@H](C)C[C@@H](C)[C@H](O[C@H]5CC[C@@H](O[C@@H]6C[C@H](O[C@H]7CC[C@H](O)[C@@H](C)O7)[C@H](O[C@@H]7C[C@H](O)[C@H](O)[C@H](C)O7)[C@H](C)O6)[C@@H](C)O5)[C@H]4C=C[C@@H]2\C(C)=C/[C@@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@H](NC(C)=O)[C@@H](C)O2)\C(C)=C\[C@@H]3C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C68H103NO19/c1-15-16-43-17-18-44-27-36(6)59(87-55-31-66(13,77)62(41(11)82-55)69-42(12)70)34(4)25-32(2)46-20-19-45-57(67(46,14)63(74)56-64(75)68(44,30-43)88-65(56)76)33(3)26-35(5)60(45)85-52-24-22-49(38(8)79-52)83-54-29-50(84-51-23-21-47(71)37(7)78-51)61(40(10)81-54)86-53-28-48(72)58(73)39(9)80-53/h17-20,25,27,33-35,37-41,43-55,57-62,71-73,75,77H,15-16,21-24,26,28-31H2,1-14H3,(H,69,70)/b32-25-,36-27+/t33-,34+,35+,37+,38+,39-,40-,41+,43+,44-,45-,46+,47-,48-,49+,50-,51-,52-,53+,54+,55+,57+,58+,59-,60-,61+,62+,66-,67+,68-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | TWTFRYGNJKVUCY-RRLQYMAOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |