Mrv0541 02241202202D 102105 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 -12.5364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1240 -12.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 -12.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -12.1239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6951 -11.2989 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 -11.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 -10.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -12.5364 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 -12.3090 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 -11.0937 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 -11.5046 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 8.1472 -9.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4318 -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 -11.5013 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 -12.7372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4241 -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 6.1959 -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 9.8366 -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 10.5582 -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 12.7064 -5.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4158 -5.2305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1353 -5.6342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8446 -5.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5642 -5.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2735 -5.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9930 -5.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7025 -5.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4219 -5.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1313 -5.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8508 -5.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5602 -5.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2797 -5.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9890 -5.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7086 -5.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4179 -5.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1374 -5.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1453 -6.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4057 -4.4055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8468 -5.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2658 -3.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5517 -4.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8368 -3.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1228 -4.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4079 -3.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6938 -4.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9789 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2649 -4.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5500 -3.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8355 -3.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1215 -4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4066 -3.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6925 -4.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9776 -3.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2635 -4.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5486 -3.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8346 -4.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1197 -3.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1188 -3.1672 0.0000 O 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 64 60 1 0 0 0 0 65 64 1 0 0 0 0 66 65 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 65 82 1 6 0 0 0 83 80 1 0 0 0 0 85 84 1 0 0 0 0 86 85 1 0 0 0 0 87 86 1 0 0 0 0 88 87 1 0 0 0 0 89 88 1 0 0 0 0 90 89 1 0 0 0 0 91 90 1 0 0 0 0 92 91 1 0 0 0 0 93 92 2 0 0 0 0 94 93 1 0 0 0 0 95 94 1 0 0 0 0 96 95 1 0 0 0 0 97 96 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 101100 1 0 0 0 0 102101 2 0 0 0 0 82101 1 0 0 0 0 M END > BMDB0011861 > 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)CCCCCCC\C=C/CCCCCCCC > 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/h19-20,44-51,53-66,74-77,80-83,85-90H,5-18,21-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)/b20-19-/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 > SCSVLEOVKQHWIE-LVJFQCKNSA-N > C70H125N3O29 > 1472.7442 > 1471.839875053 > 29 > 162.67836943169783 > 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]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 2.09 > 3.2524458289999965 > -4.21 > 1 > 4 > -2 > 3.1223218442132237 > 2.454421084205437 > -3.65580340121359 > 518.9600000000002 > 360.5008999999999 > 52 > 0 > 9.16e-02 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]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0011861 > Ganglioside GD3 (d18:0/18:1(9Z)) $$$$