Mrv0541 02241202302D 101104 0 0 1 0 999 V2000 1.9181 -5.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 -5.8974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4269 -6.4264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5687 -7.2391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3435 -7.5227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9764 -6.9935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8346 -6.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7084 -7.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 -8.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9358 -7.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6522 -6.1430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 -4.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 -8.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 -9.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 -8.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -5.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4613 -6.1424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4355 -6.9670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1366 -7.4016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8636 -7.0117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8895 -6.1872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1884 -5.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6165 -5.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5648 -7.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 -8.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6555 -4.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8576 -10.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3306 -11.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6169 -12.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5175 -11.2472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2312 -10.4734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7582 -9.8387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4720 -9.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6588 -8.9260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1318 -9.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4181 -10.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8911 -10.9693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0779 -10.8302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5331 -11.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 -12.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 -10.0303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1773 -11.7430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9769 -8.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 -7.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6313 -8.2445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5714 -9.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6456 -4.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3527 -4.5725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3382 -5.3974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0453 -5.8224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7669 -5.4225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7814 -4.5977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0743 -4.1726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5031 -4.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4740 -5.8475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0308 -6.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -4.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2220 -4.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9320 -4.1824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6508 -4.5871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3608 -4.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0797 -4.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7897 -4.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5086 -4.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2186 -4.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9375 -4.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6474 -4.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3663 -4.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0763 -4.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7952 -4.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5051 -4.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2241 -4.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9340 -4.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6529 -4.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6597 -5.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9230 -3.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3629 -4.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6412 -3.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9268 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2123 -3.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4979 -2.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7833 -3.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0690 -2.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3544 -3.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6401 -2.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9255 -3.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2112 -2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4966 -3.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7822 -2.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0676 -3.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3533 -2.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6387 -3.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9244 -2.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2098 -3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4955 -2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7808 -3.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0665 -2.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3519 -3.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6376 -2.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6379 -2.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3558 -2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 1 0 0 0 4 5 1 0 0 0 0 4 10 1 1 0 0 0 5 6 1 0 0 0 0 5 9 1 6 0 0 0 6 7 1 0 0 0 0 6 8 1 1 0 0 0 13 9 1 0 0 0 0 14 13 1 0 0 0 0 15 13 2 0 0 0 0 17 16 1 1 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 8 1 1 0 0 0 19 20 1 0 0 0 0 19 25 1 1 0 0 0 20 21 1 0 0 0 0 20 24 1 6 0 0 0 21 22 1 0 0 0 0 21 23 1 1 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 30 1 1 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 46 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 43 1 1 0 0 0 34 25 1 6 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 6 0 0 0 38 39 1 0 0 0 0 38 41 1 1 0 0 0 39 40 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 48 47 1 1 0 0 0 47 57 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 0 0 0 0 49 50 1 0 0 0 0 49 23 1 6 0 0 0 50 51 1 0 0 0 0 50 56 1 1 0 0 0 51 52 1 0 0 0 0 51 55 1 6 0 0 0 52 53 1 0 0 0 0 52 54 1 1 0 0 0 58 54 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 62 61 1 0 0 0 0 63 62 1 0 0 0 0 64 63 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 60 75 1 1 0 0 0 59 76 1 6 0 0 0 77 74 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 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 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99 76 1 0 0 0 0 99100 2 0 0 0 0 101 78 1 0 0 0 0 M END > BMDB0011903 > bmdb > CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](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@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC > InChI=1S/C73H134N2O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-57(85)75-50(51(82)38-36-34-32-30-28-26-18-16-14-12-10-8-6-2)46-94-70-63(90)62(89)65(55(44-78)96-70)98-71-64(91)68(66(56(45-79)97-71)99-69-49(40-47(3)80)59(86)61(88)54(43-77)95-69)101-73(72(92)93)41-52(83)58(74-48(4)81)67(100-73)60(87)53(84)42-76/h49-56,58-71,76-79,82-84,86-91H,5-46H2,1-4H3,(H,74,81)(H,75,85)(H,92,93)/t49-,50+,51-,52+,53-,54-,55-,56-,58-,59-,60-,61+,62-,63-,64-,65-,66+,67?,68-,69+,70-,71+,73+/m1/s1 > XZILLDZQQVVHRT-SLZYXVAASA-N > C73H134N2O26 > 1455.8429 > 1454.92248247 > 26 > 167.348284823821 > 0 > 16 > 0 > 0 > (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 4.00 > 7.19735146566667 > -4.67 > 1 > 4 > -1 > 11.863095472764376 > 2.820121970889766 > -3.5170531529252953 > 449.40000000000003 > 367.46130000000005 > 56 > 0 > 3.08e-02 g/l > (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0011903 > Ganglioside GM2 (d18:0/23:0) $$$$