Mrv1572004261621122D 126129 0 0 1 0 999 V2000 28.0893 -7.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5862 3.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6134 7.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5324 11.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4355 -6.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2399 2.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6728 -6.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0191 -6.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6563 2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2564 -6.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4190 3.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6027 -6.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0728 2.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7116 -5.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8354 2.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0579 -4.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4892 2.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1668 -3.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5131 -3.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2519 2.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6221 -2.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9056 2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9683 -2.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6683 2.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0773 -1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3220 2.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4236 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0847 2.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5325 -0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7385 1.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8788 0.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5011 2.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9877 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6836 7.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6231 10.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4657 10.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9758 6.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2104 8.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1161 5.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0265 2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7224 8.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1503 10.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9176 1.9790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1549 1.6645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0298 7.6074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7989 10.3782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3567 10.0607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7385 7.2631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6526 8.1846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3534 5.2501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3340 1.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1388 8.4252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4168 9.6470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0105 9.5575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8474 8.0808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4769 8.2193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9370 5.4388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8280 4.6210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.2638 7.8921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6997 5.7533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9015 8.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8590 8.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6101 8.3954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4817 4.1178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.1549 7.0743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6236 6.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6744 10.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4463 7.4187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0653 9.7164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4851 8.9284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5925 9.6123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5713 1.4757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2284 11.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3220 7.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3862 8.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7698 5.0614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0686 9.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3261 10.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0459 0.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2672 7.2929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3567 11.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5940 9.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4430 2.6080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7731 9.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1937 8.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9191 7.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2832 5.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0653 4.3065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0265 8.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4100 6.3637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0145 6.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4971 11.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4609 10.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3728 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3922 6.7598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2444 4.4323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8086 6.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2705 7.4534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5552 8.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6832 8.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7191 9.2131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4743 -5.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2952 -5.1294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2638 2.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3922 1.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3761 8.1107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9746 10.3435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1194 10.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5011 7.5776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0347 8.9158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4624 6.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7925 7.9219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2411 9.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2478 9.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0847 7.7663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8496 7.6835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0459 6.2566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1743 5.1243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3728 8.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5907 4.9355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4598 9.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9654 8.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9564 8.8986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7191 3.8032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9176 7.3889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 2 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 19 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 42 3 1 4 0 0 0 43 4 1 4 0 0 0 44 41 1 0 0 0 0 45 33 1 0 0 0 0 45 44 1 0 0 0 0 46 35 1 0 0 0 0 47 36 1 0 0 0 0 48 37 1 0 0 0 0 49 38 1 1 0 0 0 50 39 1 0 0 0 0 51 40 1 1 0 0 0 52 34 1 0 0 0 0 53 46 1 0 0 0 0 54 47 1 0 0 0 0 55 48 1 0 0 0 0 56 49 1 0 0 0 0 57 50 1 0 0 0 0 59 58 1 0 0 0 0 61 51 1 0 0 0 0 61 58 1 0 0 0 0 62 53 1 0 0 0 0 62 55 1 0 0 0 0 63 54 1 0 0 0 0 63 57 1 0 0 0 0 64 56 1 0 0 0 0 64 60 1 0 0 0 0 65 59 1 0 0 0 0 66 60 1 0 0 0 0 69 35 1 0 0 0 0 69 67 1 1 0 0 0 70 36 1 0 0 0 0 70 68 1 6 0 0 0 71 42 2 0 0 0 0 53 71 1 6 0 0 0 72 43 2 0 0 0 0 54 72 1 1 0 0 0 44 73 1 1 0 0 0 73 52 2 0 0 0 0 74 37 1 0 0 0 0 75 38 1 0 0 0 0 76 39 1 0 0 0 0 77 40 1 0 0 0 0 78 42 1 0 0 0 0 79 43 1 0 0 0 0 45 80 1 6 0 0 0 46 81 1 6 0 0 0 47 82 1 1 0 0 0 48 83 1 1 0 0 0 52 84 1 4 0 0 0 55 85 1 6 0 0 0 56 86 1 6 0 0 0 57 87 1 6 0 0 0 58 88 1 1 0 0 0 59 89 1 6 0 0 0 60 90 1 1 0 0 0 91 67 2 0 0 0 0 92 67 1 0 0 0 0 93 68 2 0 0 0 0 94 68 1 0 0 0 0 95 41 1 0 0 0 0 65 95 1 1 0 0 0 96 49 1 0 0 0 0 96 66 1 0 0 0 0 97 51 1 0 0 0 0 97 65 1 0 0 0 0 61 98 1 1 0 0 0 66 98 1 6 0 0 0 50 99 1 1 0 0 0 69 99 1 6 0 0 0 100 62 1 0 0 0 0 100 69 1 0 0 0 0 101 63 1 0 0 0 0 101 70 1 0 0 0 0 64102 1 6 0 0 0 70102 1 1 0 0 0 103 15 1 0 0 0 0 104 17 1 0 0 0 0 44105 1 1 0 0 0 45106 1 1 0 0 0 46107 1 1 0 0 0 47108 1 6 0 0 0 48109 1 1 0 0 0 49110 1 1 0 0 0 50111 1 1 0 0 0 51112 1 6 0 0 0 53113 1 6 0 0 0 54114 1 1 0 0 0 55115 1 6 0 0 0 56116 1 1 0 0 0 57117 1 1 0 0 0 58118 1 6 0 0 0 59119 1 1 0 0 0 60120 1 6 0 0 0 61121 1 1 0 0 0 122 62 1 0 0 0 0 123 63 1 0 0 0 0 64124 1 1 0 0 0 65125 1 6 0 0 0 66126 1 1 0 0 0 M END > CHEM040528 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(O)=N[C@@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@@]([H])(CO)O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)CCCCCCCCCCCCCCC > InChI=1S/C70H125N3O29/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74/h15,17,44-51,53-66,74-77,80-83,85-90H,5-14,16,18-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)/b17-15+/t44-,45+,46-,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62?,63?,64-,65+,66-,69+,70-/m0/s1 > ONIRRRFTPWTIDH-ZTSWBRHPSA-N > C70H125N3O29 > 1472.762 > 1471.839875017 > 32 > 227 > 164.0015565991318 > 0 > 19 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 2.61 > 4.743421628889792 > -4.59 > 1 > 4 > -2 > 3.246542016772378 > 2.253195441414122 > 2.7500458354302495 > 529.4300000000002 > 362.06599999999963 > 52 > 0 > 3.80e-02 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GD3 (d18:0/18:1(11Z)) $$$$