62314 -OEChem-03292410282D 109108 0 1 0 0 0 0 0999 V2000 8.5991 -2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 6.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -6.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -5.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -5.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 7.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -2.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5991 -0.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4651 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -3.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 5.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 6.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5369 -2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -5.3450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -5.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9292 6.6550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5991 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 -0.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -1.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 0.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 0.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -3.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -3.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 0.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1551 -1.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 -0.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 2.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8546 1.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5432 1.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 2.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 3.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7206 3.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -3.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -3.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4092 3.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8078 3.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2753 4.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6738 5.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0757 -4.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6772 -3.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -5.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -5.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 6.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -2.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -5.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 6.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 -5.2624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 -5.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4853 5.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3322 5.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1053 6.6919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 7.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 7.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 7.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -7.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -7.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -7.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 1 0 0 0 1 34 1 0 0 0 0 18 2 1 6 0 0 0 2 35 1 0 0 0 0 24 3 1 6 0 0 0 3 81 1 0 0 0 0 33 4 1 1 0 0 0 4 95 1 0 0 0 0 5 34 2 0 0 0 0 6 35 2 0 0 0 0 39 7 1 6 0 0 0 7103 1 0 0 0 0 8 47 1 0 0 0 0 8106 1 0 0 0 0 9 48 1 0 0 0 0 9107 1 0 0 0 0 10 47 2 0 0 0 0 11 48 2 0 0 0 0 12 49 1 0 0 0 0 12108 1 0 0 0 0 13 50 1 0 0 0 0 13109 1 0 0 0 0 14 49 2 0 0 0 0 15 50 2 0 0 0 0 43 16 1 1 0 0 0 16104 1 0 0 0 0 16105 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 1 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 6 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 28 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 29 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 31 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 30 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 32 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 40 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 33 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 36 1 0 0 0 0 33 80 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 41 37 1 1 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 42 38 1 1 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 39 43 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 41 44 1 0 0 0 0 41 47 1 0 0 0 0 41 92 1 0 0 0 0 42 45 1 0 0 0 0 42 48 1 0 0 0 0 42 93 1 0 0 0 0 43 46 1 0 0 0 0 43 94 1 0 0 0 0 44 49 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 45 50 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 46100 1 0 0 0 0 46101 1 0 0 0 0 46102 1 0 0 0 0 M END > 62314 > 1 > 1070 > 16 > 8 > 31 > AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADTzhgAYCCABABgAIAACQCAAAAAAAAAAAAIEAAAADEBIAgAACQAAFEAACAAH75uwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (2S)-2-[2-[(1R,3R,5S,10R,12S,13S)-13-amino-1-[(1R,2S)-1-[(3S)-3,4-dicarboxybutanoyl]oxy-2-methyl-hexyl]-5,10,12-trihydroxy-3-methyl-tetradecoxy]-2-oxo-ethyl]butanedioic acid > (2S)-2-[2-[(5S,6R,7R,9R,11S,16R,18S,19S)-19-amino-6-[(3S)-3,4-dicarboxy-1-oxobutoxy]-11,16,18-trihydroxy-5,9-dimethyleicosan-7-yl]oxy-2-oxoethyl]butanedioic acid > (2S)-2-[2-[(5S,6R,7R,9R,11S,16R,18S,19S)-19-amino-6-[(3S)-3,4-dicarboxybutanoyl]oxy-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid > (2S)-2-[2-[(5S,6R,7R,9R,11S,16R,18S,19S)-19-amino-6-[(3S)-3,4-dicarboxybutanoyl]oxy-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid > (2S)-2-[2-[(5S,6R,7R,9R,11S,16R,18S,19S)-19-azanyl-6-[(3S)-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid > (2S)-2-[2-[(1R,3R,5S,10R,12S,13S)-13-amino-1-[(1R,2S)-1-[(3S)-3,4-dicarboxybutanoyl]oxy-2-methyl-hexyl]-5,10,12-trihydroxy-3-methyl-tetradecoxy]-2-keto-ethyl]succinic acid > InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21+,22+,23+,24+,25-,26+,27-,32-/m1/s1 > UVBUBMSSQKOIBE-ZWKVXHQASA-N > -0.5 > 721.38847018 > C34H59NO15 > 721.8 > CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O > CCCC[C@H](C)[C@H]([C@@H](C[C@H](C)C[C@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@H](CC(=O)O)C(=O)O)OC(=O)C[C@H](CC(=O)O)C(=O)O > 289 > 721.38847018 > 0 > 50 > 10 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 17 1 5 43 16 5 19 25 5 18 2 6 21 27 6 24 3 6 41 37 5 42 38 5 33 4 5 39 7 6 $$$$