Mrv0541 02241202192D 100103 0 0 1 0 999 V2000 4.4096 -15.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -14.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -15.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -13.7739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 -13.3614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1240 -13.7739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8385 -13.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8385 -12.5363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1240 -12.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 -12.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -12.1238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6951 -11.2988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9564 -10.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 -11.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4337 -10.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -12.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 -11.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7579 -11.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 -11.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6884 -12.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1240 -14.5989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2896 -10.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2877 -11.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0012 -11.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5723 -11.5045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8588 -11.0904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8607 -10.2654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1471 -9.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4317 -10.2621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4298 -11.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1434 -11.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1414 -12.3263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4260 -12.7371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4240 -13.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1617 -14.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8550 -12.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7425 -9.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 -10.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6299 -9.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6603 -9.3160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5761 -9.8546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2425 -6.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9551 -7.2503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9514 -8.0753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6640 -8.4910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3803 -8.0817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3840 -7.2567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6714 -6.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1004 -6.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0929 -8.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2351 -8.4846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5262 -7.2439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1294 -5.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8365 -5.6227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8220 -6.4475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5291 -6.8725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2507 -6.4727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2652 -5.6478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5581 -5.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9869 -5.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9579 -6.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5146 -7.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4078 -5.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4158 -5.2313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7061 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1350 -5.6355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8446 -5.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5639 -5.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2735 -5.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9927 -5.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7024 -5.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4215 -5.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1311 -5.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8505 -5.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5600 -5.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2792 -5.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9889 -5.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7082 -5.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4177 -5.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1370 -5.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1446 -6.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4061 -4.4063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8467 -5.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9799 -4.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2652 -3.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5509 -4.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8362 -3.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1220 -4.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4073 -3.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6931 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9783 -3.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2641 -4.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5494 -3.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8351 -4.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1204 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1200 -3.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6941 -3.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4089 -4.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1231 -3.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8378 -4.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 1 0 0 0 8 20 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 6 0 0 0 12 13 1 0 0 0 0 12 15 1 1 0 0 0 13 14 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 37 1 1 0 0 0 29 40 1 6 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 6 0 0 0 33 34 1 0 0 0 0 33 20 1 1 0 0 0 34 35 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 43 42 1 1 0 0 0 42 52 1 0 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 44 51 1 1 0 0 0 45 46 1 0 0 0 0 45 40 1 1 0 0 0 46 47 1 0 0 0 0 46 50 1 6 0 0 0 47 48 1 0 0 0 0 47 49 1 1 0 0 0 54 53 1 1 0 0 0 53 63 1 0 0 0 0 54 55 1 0 0 0 0 54 59 1 0 0 0 0 55 56 1 0 0 0 0 55 49 1 6 0 0 0 56 57 1 0 0 0 0 56 62 1 1 0 0 0 57 58 1 0 0 0 0 57 61 1 6 0 0 0 58 59 1 0 0 0 0 58 60 1 1 0 0 0 65 60 1 0 0 0 0 64 65 1 0 0 0 0 66 64 1 0 0 0 0 67 66 1 0 0 0 0 68 67 1 0 0 0 0 69 68 1 0 0 0 0 70 69 1 0 0 0 0 71 70 1 0 0 0 0 72 71 1 0 0 0 0 73 72 1 0 0 0 0 74 73 1 0 0 0 0 75 74 1 0 0 0 0 76 75 1 0 0 0 0 77 76 1 0 0 0 0 78 77 1 0 0 0 0 79 78 1 0 0 0 0 80 79 1 0 0 0 0 66 81 1 1 0 0 0 64 82 1 6 0 0 0 83 80 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 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 94 95 1 0 0 0 0 95 82 1 0 0 0 0 95 96 2 0 0 0 0 97 84 1 0 0 0 0 98 97 1 0 0 0 0 99 98 1 0 0 0 0 100 99 1 0 0 0 0 M END > BMDB0011858 > bmdb > CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC > InChI=1S/C68H123N3O29/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(78)42(71-50(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-93-63-57(87)56(86)59(49(38-75)95-63)96-64-58(88)62(54(84)47(36-73)94-64)100-68(66(91)92)34-45(80)52(70-41(4)77)61(99-68)55(85)48(37-74)97-67(65(89)90)33-44(79)51(69-40(3)76)60(98-67)53(83)46(81)35-72/h42-49,51-64,72-75,78-81,83-88H,5-39H2,1-4H3,(H,69,76)(H,70,77)(H,71,82)(H,89,90)(H,91,92)/t42-,43+,44-,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60?,61?,62-,63+,64-,67+,68-/m0/s1 > NCVFCBJVZVKMER-NMYWPWINSA-N > C68H123N3O29 > 1446.7069 > 1445.824224989 > 29 > 160.24667758684575 > 0 > 19 > 0 > 0 > (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid > 1.71 > 2.7252301556666656 > -4.06 > 1 > 4 > -2 > 3.1223218442132237 > 2.454421084205437 > -3.65580340121359 > 518.9600000000002 > 350.18229999999994 > 51 > 0 > 1.26e-01 g/l > (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0011858 > Ganglioside GD3 (d18:0/16:0) $$$$