Mrv1652306031607542D 128131 0 0 1 0 999 V2000 1.5077 -8.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3685 -3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1786 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4191 -2.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 -8.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 -8.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 -9.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 -9.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -10.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3685 -9.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2588 -6.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8508 -11.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 -6.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8349 -11.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5795 -0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5731 -10.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5288 -5.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9086 -6.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5413 -12.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7694 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6385 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8495 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 -2.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3390 -10.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7187 -3.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9592 -7.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8452 1.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8790 0.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2293 -6.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5409 -11.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3352 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5795 -2.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 -2.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8284 -2.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 -0.1881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1491 -3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0689 -10.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2795 -11.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9887 -5.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1786 -5.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2636 -11.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4993 -1.5913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7989 -9.3868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1491 -7.6718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5583 0.9033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6090 -0.4999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6892 -6.1127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9887 -2.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9381 -1.5913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2588 -4.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4993 -8.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 -8.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8495 -2.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6562 -0.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7482 -3.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3188 2.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3390 0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0394 -6.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0984 -1.9031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6892 -3.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9086 0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6652 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9592 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7989 -0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0689 -8.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6090 -7.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9592 -5.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7482 -1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4993 -3.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6385 -2.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7989 -2.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6597 0.2796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6385 -4.7095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3094 -7.9836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0431 -12.1246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 1.1975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7694 -2.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2588 -0.0322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3094 -1.4354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9887 -9.5427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 -0.9677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0984 0.2796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8790 -8.4514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1491 -1.1236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8790 -6.2686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 -2.3709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 -2.0590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4191 -4.7095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0689 -4.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2293 -8.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7187 -8.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6597 -1.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 -0.0574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 -4.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 -3.7740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 2.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6057 3.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6090 1.6828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5288 0.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5795 -7.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3094 -5.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1786 1.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7607 -0.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2293 -0.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5288 -1.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5288 -7.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7989 -7.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7694 -5.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 -0.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0394 -4.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8782 -3.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0689 -2.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3390 -3.4622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -3.4622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9887 -0.8118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6090 -2.6827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2293 -2.3709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6090 -9.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4191 -6.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 1.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4191 -0.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4993 -5.9568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1786 -3.1504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1279 -1.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3685 -1.1236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8790 -4.0859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 14 12 2 0 0 0 0 15 13 2 0 0 0 0 17 13 1 0 0 0 0 18 12 1 0 0 0 0 19 14 1 0 0 0 0 20 15 1 0 0 0 0 21 16 1 0 0 0 0 22 11 1 0 0 0 0 23 16 1 0 0 0 0 35 2 1 0 0 0 0 35 24 1 0 0 0 0 36 3 1 6 0 0 0 37 4 1 0 0 0 0 38 25 1 0 0 0 0 38 31 2 0 0 0 0 39 17 2 0 0 0 0 39 38 1 0 0 0 0 40 18 2 0 0 0 0 41 19 2 0 0 0 0 41 40 1 0 0 0 0 42 20 2 0 0 0 0 42 39 1 0 0 0 0 43 21 1 1 0 0 0 44 25 1 0 0 0 0 45 27 1 0 0 0 0 46 28 1 6 0 0 0 47 29 1 6 0 0 0 48 30 1 0 0 0 0 49 26 1 6 0 0 0 50 34 1 1 0 0 0 51 26 1 0 0 0 0 51 40 1 0 0 0 0 52 27 1 0 0 0 0 53 22 1 0 0 0 0 54 33 1 0 0 0 0 55 32 1 0 0 0 0 56 24 1 0 0 0 0 57 28 1 0 0 0 0 58 29 1 0 0 0 0 59 30 1 0 0 0 0 60 35 1 1 0 0 0 61 37 1 0 0 0 0 62 36 1 0 0 0 0 63 46 1 0 0 0 0 64 43 1 0 0 0 0 65 47 1 0 0 0 0 66 44 1 0 0 0 0 67 45 1 0 0 0 0 68 48 1 0 0 0 0 69 50 1 0 0 0 0 70 61 1 0 0 0 0 71 60 1 0 0 0 0 72 49 1 0 0 0 0 73 23 1 0 0 0 0 74 41 1 0 0 0 0 75 52 2 0 0 0 0 76 31 1 0 0 0 0 76 42 1 0 0 0 0 77 32 1 4 0 0 0 77 63 2 0 0 0 0 78 33 1 4 0 0 0 78 70 2 0 0 0 0 79 36 1 0 0 0 0 79 65 2 0 0 0 0 80 43 1 0 0 0 0 80 54 2 0 0 0 0 44 81 1 1 0 0 0 81 53 2 0 0 0 0 82 50 1 0 0 0 0 82 55 2 0 0 0 0 83 46 1 0 0 0 0 83 62 2 0 0 0 0 45 84 1 1 0 0 0 84 66 2 0 0 0 0 85 47 1 0 0 0 0 85 64 2 0 0 0 0 48 86 1 1 0 0 0 86 67 2 0 0 0 0 87 49 1 0 0 0 0 87 71 2 0 0 0 0 88 60 1 0 0 0 0 88 69 2 0 0 0 0 89 61 1 4 0 0 0 89 68 2 0 0 0 0 90 34 1 0 0 0 0 91 51 2 0 0 0 0 92 52 1 0 0 0 0 53 93 1 4 0 0 0 54 94 1 4 0 0 0 55 95 1 4 0 0 0 96 56 2 0 0 0 0 97 56 1 0 0 0 0 98 57 2 0 0 0 0 99 57 1 0 0 0 0 100 58 2 0 0 0 0 101 58 1 0 0 0 0 102 59 2 0 0 0 0 103 59 1 0 0 0 0 62104 1 4 0 0 0 105 63 1 0 0 0 0 64106 1 4 0 0 0 65107 1 4 0 0 0 66108 1 4 0 0 0 67109 1 4 0 0 0 110 68 1 0 0 0 0 69111 1 4 0 0 0 112 70 1 0 0 0 0 71113 1 4 0 0 0 114 72 2 0 0 0 0 115 37 1 0 0 0 0 115 72 1 0 0 0 0 116 35 1 0 0 0 0 36117 1 1 0 0 0 118 37 1 0 0 0 0 43119 1 1 0 0 0 44120 1 1 0 0 0 45121 1 1 0 0 0 46122 1 1 0 0 0 47123 1 1 0 0 0 48124 1 1 0 0 0 49125 1 1 0 0 0 50126 1 6 0 0 0 60127 1 1 0 0 0 128 61 1 0 0 0 0 M END > CHEM044231 > chemdb > [H]C(C)(CC(O)=O)[C@]1([H])N=C(O)[C@@]([H])(CO)N=C(O)CN=C(O)[C@]([H])(CC(O)=O)N=C(O)[C@@]([H])(C)N=C(O)[C@]([H])(CC(O)=O)N=C(O)[C@]([H])(CCCN)N=C(O)CN=C(O)C([H])(N=C(O)[C@]([H])(CC(O)=O)N=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@]([H])(CC2=CNC3=CC=CC=C23)N=C(O)CCCCCCCCC)C([H])(C)OC(=O)[C@]([H])(CC(=O)C2=CC=CC=C2N)N=C1O > InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35?,36-,37?,43+,44+,45+,46+,47+,48+,49+,50-,60+,61?/m1/s1 > DOAKLVKFURWEDJ-OFNKPWESSA-N > C72H101N17O26 > 1620.693 > 1619.71036644 > 41 > 216 > 159.7413595331862 > 0 > 23 > 0 > 0 > (3S)-3-{[(3S,6S,9R,15S,18R,21S,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(hydroxymethyl)-18,31-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]-C-hydroxycarbonimidoyl}-3-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxydecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino}-3-(C-hydroxycarbonimidoyl)propylidene]amino}propanoic acid > 0.93 > 4.688331391666666 > -4.55 > 1 > 4 > -7 > 2.7779097086757467 > 2.376841581872779 > 748.3800000000005 > 411.28409999999997 > 35 > 0 > 4.56e-02 g/l > (3S)-3-{[(3S,6S,9R,15S,18R,21S,24S)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-9-(hydroxymethyl)-18,31-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]-C-hydroxycarbonimidoyl}-3-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxydecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino}-3-(C-hydroxycarbonimidoyl)propylidene]amino}propanoic acid > 0 > Daptomycin > 103060-53-3 $$$$