Mrv0541 02241201552D 127132 0 0 1 0 999 V2000 4.2505 -19.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 -19.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8216 -19.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 -18.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2505 -18.1721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9649 -18.5846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6794 -18.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6794 -17.3471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9649 -16.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2505 -17.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 -16.9346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5360 -16.1096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7974 -15.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 -16.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1554 -15.8024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8216 -17.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 -17.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0163 -16.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9169 -18.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3305 -16.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9649 -19.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9524 -13.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 -14.3782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6613 -15.2032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3739 -15.6188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0902 -15.2096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0939 -14.3846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3813 -13.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8102 -13.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8028 -15.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0642 -15.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2361 -14.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3924 -11.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1050 -11.9096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1013 -12.7346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8139 -13.1503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5302 -12.7410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5340 -11.9160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8214 -11.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2502 -11.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2428 -13.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3850 -13.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6761 -11.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2391 -13.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9517 -14.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5227 -14.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8194 -10.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5329 -10.2709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2484 -10.6817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9618 -10.2676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9599 -9.4426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2445 -9.0317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5310 -9.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2426 -8.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6734 -9.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6773 -10.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 -10.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3565 -10.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3932 -11.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1253 -11.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6978 -11.7824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9657 -11.4022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9290 -10.5780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1968 -10.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5014 -10.6416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5382 -11.4658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2703 -11.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3071 -12.6702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6116 -13.1141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6496 -13.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4065 -14.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8547 -12.7210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0391 -13.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3060 -9.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5216 -9.8339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6863 -9.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6243 -10.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0865 -7.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8854 -6.8231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4634 -7.4117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2622 -7.2055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4829 -6.4106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9049 -5.8219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1061 -6.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1256 -5.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2817 -6.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8402 -7.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8658 -7.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8456 -5.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5546 -5.0080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2744 -5.4109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9833 -4.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7032 -5.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4122 -4.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1321 -5.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8410 -4.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5608 -5.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2697 -4.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9897 -5.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6986 -4.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4185 -5.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1274 -4.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8473 -5.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5562 -4.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2761 -5.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2853 -6.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5435 -4.1831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9851 -4.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1172 -4.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4019 -3.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6882 -4.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9729 -3.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2593 -4.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5439 -3.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8304 -4.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1150 -3.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4014 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6861 -3.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9724 -4.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2571 -3.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2553 -2.9440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8308 -3.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5461 -4.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2597 -3.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9750 -4.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6886 -3.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4040 -4.1554 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 23 22 1 1 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 1 0 0 0 25 26 1 0 0 0 0 25 20 1 1 0 0 0 26 27 1 0 0 0 0 26 30 1 6 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 34 33 1 1 0 0 0 33 43 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 42 1 1 0 0 0 36 37 1 0 0 0 0 36 29 1 1 0 0 0 37 38 1 0 0 0 0 37 41 1 6 0 0 0 38 39 1 0 0 0 0 38 40 1 1 0 0 0 44 41 1 0 0 0 0 45 44 1 0 0 0 0 46 44 2 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 40 1 1 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 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 62 61 1 1 0 0 0 62 63 1 0 0 0 0 62 67 1 0 0 0 0 63 64 1 0 0 0 0 63 77 1 6 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 74 1 1 0 0 0 65 56 1 6 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 73 1 6 0 0 0 69 70 1 0 0 0 0 69 72 1 1 0 0 0 70 71 1 0 0 0 0 74 75 2 0 0 0 0 74 76 1 0 0 0 0 79 78 1 1 0 0 0 78 88 1 0 0 0 0 79 80 1 0 0 0 0 79 84 1 0 0 0 0 80 81 1 0 0 0 0 80 54 1 6 0 0 0 81 82 1 0 0 0 0 81 87 1 1 0 0 0 82 83 1 0 0 0 0 82 86 1 6 0 0 0 83 84 1 0 0 0 0 83 85 1 1 0 0 0 89 85 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 1 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 1 0 0 0 0 103102 1 0 0 0 0 104103 1 0 0 0 0 105104 1 0 0 0 0 91106 1 1 0 0 0 90107 1 6 0 0 0 108105 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120107 1 0 0 0 0 120121 2 0 0 0 0 122109 1 0 0 0 0 123122 1 0 0 0 0 124123 1 0 0 0 0 125124 1 0 0 0 0 126125 1 0 0 0 0 127126 1 0 0 0 0 M END > FDB028449 > foodb > CCCCCCCCCCCCCCCCCC(=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]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[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/C85H151N3O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(103)88-50(51(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-116-79-68(109)67(108)72(58(43-93)119-79)122-81-70(111)77(127-85(83(114)115)38-53(100)62(87-48(5)97)75(125-85)64(105)55(102)40-90)73(59(44-94)120-81)123-78-49(36-46(3)95)71(65(106)56(41-91)117-78)121-80-69(110)76(66(107)57(42-92)118-80)126-84(82(112)113)37-52(99)61(86-47(4)96)74(124-84)63(104)54(101)39-89/h49-59,61-81,89-94,98-102,104-111H,6-45H2,1-5H3,(H,86,96)(H,87,97)(H,88,103)(H,112,113)(H,114,115)/t49-,50+,51-,52+,53+,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-,72-,73+,74?,75?,76+,77-,78+,79-,80+,81+,84+,85+/m1/s1 > WPIVTGKDYBIKRA-XCSDPKIZSA-N > C85H151N3O39 > 1839.1051 > 1837.992472105 > 39 > 198.84124393723192 > 0 > 24 > 0 > 0 > (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-octadecanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 1.28 > 0.8014385483333364 > -3.60 > 1 > 6 > -2 > 3.144349716543318 > 2.5411132010091304 > -3.685478686053642 > 674.1000000000003 > 437.1408999999999 > 61 > 0 > 4.62e-01 g/l > (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-octadecanamidooctadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > FDB028449 > Ganglioside GD1a (d18:0/18:0) $$$$