Marvin 01311310192D 73 73 0 0 1 0 999 V2000 16.5038 -21.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3753 -21.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2195 -20.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9351 -21.0382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9351 -21.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2195 -22.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6490 -21.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4446 -21.0926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0412 -18.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2442 -19.5455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.7848 -20.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7798 -20.2593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8042 -20.6326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1077 -21.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0352 -21.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9225 -19.6728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0808 -19.6688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5824 -18.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9138 -18.7892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6496 -22.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2115 -23.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2078 -17.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9156 -16.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6275 -17.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3436 -16.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0556 -17.1258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7676 -16.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4837 -17.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1957 -16.7196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4945 -17.8168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1916 -15.8945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8991 -15.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6152 -15.8914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3312 -15.4732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4755 -15.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7594 -15.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0435 -15.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0472 -15.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0515 -16.7092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7591 -15.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3269 -14.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0389 -14.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0346 -13.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7548 -14.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7674 -17.1160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.7805 -17.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4864 -16.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1995 -17.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9144 -16.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9455 -18.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2426 -18.7130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0393 -14.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8950 -14.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7979 -17.6535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1977 -17.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3269 -15.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0411 -19.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2454 -20.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6312 -19.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1028 -22.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8148 -23.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3859 -23.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2078 -17.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4932 -18.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4932 -19.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7788 -19.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7788 -20.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0644 -20.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4974 -20.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6724 -20.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2599 -20.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2599 -19.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4933 -20.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 7 13 1 0 0 0 0 3 4 1 0 0 0 0 8 14 1 1 0 0 0 11 15 2 0 0 0 0 4 5 1 6 0 0 0 4 13 1 0 0 0 0 3 16 1 0 0 0 0 17 18 1 0 0 0 0 18 9 1 0 0 0 0 17 16 1 0 0 0 0 5 6 1 0 0 0 0 18 19 2 0 0 0 0 7 20 2 0 0 0 0 6 21 1 0 0 0 0 6 1 1 0 0 0 0 42 43 1 0 0 0 0 26 27 1 0 0 0 0 42 44 1 0 0 0 0 39 45 1 0 0 0 0 27 28 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 6 0 0 0 28 29 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 28 30 2 0 0 0 0 46 50 2 0 0 0 0 46 51 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 31 35 1 1 0 0 0 35 36 1 0 0 0 0 22 23 1 0 0 0 0 36 37 1 0 0 0 0 23 24 1 0 0 0 0 34 38 1 0 0 0 0 37 52 2 0 0 0 0 38 39 1 0 0 0 0 24 25 1 0 0 0 0 38 40 2 0 0 0 0 32 53 2 0 0 0 0 34 41 1 1 0 0 0 25 26 1 0 0 0 0 41 42 1 0 0 0 0 26 54 1 1 0 0 0 48 55 1 0 0 0 0 37 56 1 0 0 0 0 9 26 1 0 0 0 0 51 10 1 0 0 0 0 10 57 1 1 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 14 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 22 63 1 0 0 0 0 63 64 1 0 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 17 69 1 1 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 67 73 1 0 0 0 0 M END > CHEBI:71977 > surfactin B > A cyclodepsipeptide that is N-[(3R)-3-hydroxy-12-methyltridecanoyl]-L-α-glutamyl-L-leucyl-D-leucyl-L-valyl-L-α-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. > 3 > 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(9-methyldecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid > C52H91N7O13 > 1022.31800 > 1021.66749 > 0 > [H][C@@]1(CCCCCCCCC(C)C)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1 > InChI=1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1 > DDULCZLFAKVKJB-JIXKVBNCSA-N $$$$