Marvin 09031212232D 108109 0 0 0 0 999 V2000 3.4440 -19.8634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -19.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 -19.8447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5795 -19.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2969 -19.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0058 -19.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7192 -19.8198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4281 -19.4041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1497 -19.8053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8586 -19.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5761 -19.7908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2809 -19.3709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9983 -19.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7073 -19.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4248 -19.7658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1338 -19.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8512 -19.7513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5601 -19.3315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2735 -19.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1446 -18.6186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7275 -20.6448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4196 -18.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1582 -20.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8461 -18.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2766 -18.5460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0068 -20.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4332 -20.5909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1253 -18.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5517 -18.5065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2828 -20.5618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9835 -19.3141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2622 -18.0846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8327 -18.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0171 -21.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 -21.8876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3023 -20.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7486 -22.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3150 -22.3053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 -23.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6129 -23.5521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0465 -23.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8939 -23.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6213 -24.3771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9109 -24.7990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3445 -24.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1919 -24.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9193 -25.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6423 -26.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 -26.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3529 -25.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2019 -20.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7227 -21.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7154 -21.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0206 -22.2514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4427 -22.1302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4544 -23.0617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1564 -21.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7480 -23.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1733 -23.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1817 -24.2898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8838 -23.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4712 -24.7117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9048 -24.6971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7523 -24.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4797 -25.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0460 -24.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7691 -25.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7771 -26.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5007 -27.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2137 -26.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2020 -25.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5103 -28.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6153 -24.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3302 -24.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6068 -23.4543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3174 -23.0366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0322 -23.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0407 -24.2648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7427 -23.0220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4616 -23.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1721 -23.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8911 -23.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1638 -22.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0064 -20.9640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0158 -21.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3058 -22.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7310 -22.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1868 -21.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7164 -20.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4359 -20.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1417 -20.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8611 -20.9357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5711 -20.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2905 -20.9194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5618 -19.6880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1877 -22.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5981 -22.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1793 -21.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5878 -20.5892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3543 -21.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9871 -18.1304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9786 -17.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7017 -18.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2598 -16.9009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6890 -16.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5578 -18.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2710 -18.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1817 -25.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 2 0 0 0 0 7 21 1 1 0 0 0 8 22 1 1 0 0 0 9 23 1 6 0 0 0 10 24 2 0 0 0 0 12 25 1 0 0 0 0 13 26 2 0 0 0 0 15 27 1 0 0 0 0 16 28 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 2 0 0 0 0 29 32 1 1 0 0 0 29 33 1 0 0 0 0 21 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 1 1 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 40 42 1 1 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 6 0 0 0 44 46 1 1 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 27 51 1 1 0 0 0 27 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 6 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 60 62 1 0 0 0 0 60 63 1 0 0 0 0 62 64 1 1 0 0 0 62 65 1 0 0 0 0 64 66 1 0 0 0 0 65 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 65 1 0 0 0 0 69 72 1 0 0 0 0 63 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 86 1 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 79 80 1 1 0 0 0 79 87 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 30 84 1 0 0 0 0 84 85 1 0 0 0 0 85 87 1 0 0 0 0 85 88 2 0 0 0 0 84 89 1 6 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 93 95 2 0 0 0 0 75 96 1 6 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 2 0 0 0 0 98100 1 0 0 0 0 25101 1 0 0 0 0 101102 1 0 0 0 0 101103 1 6 0 0 0 102104 1 0 0 0 0 102105 2 0 0 0 0 25106 1 1 0 0 0 18107 1 6 0 0 0 60108 1 1 0 0 0 M END > CHEBI:65556 > callipeltin A > A 10-membered cyclodepsipeptide containing four amino acids in the L- configuration, Ala, Leu, Thr (2 residues); one (Arg) in the D-configuration; two N-methyl amino acids, N-MeAla and N-MeGln; a methoxy tyrosine, a 3, 4-dimethyl-L-glutamine, and a 4-amino-7-guanidino-2,3 dihydroxypentanoic acid (AGDHE), formally derived from L-Arg. It is obtained from the shallow water sponge Callipelta and has been found to show activity against HIV virus. > 3 > (3S,4R)-N(1)-[(3S,6R,9S,12S,15R,18S,21S,22R)-9-(3-amino-3-oxopropyl)-15-(3-carbamimidamidopropyl)-18-[(1R)-1-hydroxyethyl]-6-[(R)-(4-hydroxyphenyl)(methoxy)methyl]-3,4,10,22-tetramethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-N(2)-[(2R,3R,4S)-7-carbamimidamido-2,3-dihydroxy-4-({N-[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]-D-alanyl}amino)heptanoyl]-3,4-dimethyl-L-glutamamide > C68H116N18O20 > 1505.75720 > 1504.86133 > 0 > [H][C@]1(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@H](C)CC(C)C)[C@@H](C)[C@@H](C)C(N)=O)[C@@H](C)OC(=O)[C@H](C)N(C)C(=O)[C@]([H])(NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(N)=N)NC1=O)[C@H](OC)c1ccc(O)cc1)[C@@H](C)O > InChI=1S/C68H116N18O20/c1-30(2)28-32(5)51(90)35(8)56(94)77-36(9)57(95)78-42(18-16-26-75-67(71)72)52(91)53(92)63(101)81-47(33(6)34(7)55(70)93)60(98)83-49-39(12)106-66(104)37(10)85(13)65(103)50(54(105-15)40-20-22-41(88)23-21-40)84-59(97)45(24-25-46(69)89)86(14)64(102)44(29-31(3)4)80-58(96)43(19-17-27-76-68(73)74)79-61(99)48(38(11)87)82-62(49)100/h20-23,30-39,42-45,47-54,87-88,90-92H,16-19,24-29H2,1-15H3,(H2,69,89)(H2,70,93)(H,77,94)(H,78,95)(H,79,99)(H,80,96)(H,81,101)(H,82,100)(H,83,98)(H,84,97)(H4,71,72,75)(H4,73,74,76)/t32-,33+,34-,35-,36-,37+,38-,39-,42+,43-,44+,45+,47+,48+,49+,50-,51-,52-,53-,54-/m1/s1 > UDTRUOCOOZKCCT-QVVVRIHHSA-N > 11112442 $$$$