Mrv1572004261621282D 107109 0 0 1 0 999 V2000 28.5788 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6039 16.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7591 16.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5699 14.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3217 15.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 8.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4328 7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9467 16.1637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1002 13.8380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2894 13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1473 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5762 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6645 15.3885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9126 13.9812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2894 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7184 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7184 10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7184 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4328 11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1948 14.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 14.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4328 10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7184 13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8197 16.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8520 15.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7574 14.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5093 15.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4164 16.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8180 13.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4429 13.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5376 17.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6322 16.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0073 14.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1342 16.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3823 14.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4770 15.5317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7301 13.8704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5859 14.7949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4083 13.9596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5914 13.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 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 1 0 0 0 0 18 16 1 0 0 0 0 19 18 2 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 17 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 35 33 1 0 0 0 0 36 34 2 0 0 0 0 37 35 1 0 0 0 0 43 3 1 4 0 0 0 44 42 1 0 0 0 0 45 36 1 0 0 0 0 45 44 1 0 0 0 0 46 38 1 0 0 0 0 47 39 1 0 0 0 0 48 40 1 1 0 0 0 49 41 1 1 0 0 0 50 37 1 0 0 0 0 51 46 1 0 0 0 0 52 47 1 0 0 0 0 53 48 1 0 0 0 0 55 54 1 0 0 0 0 57 49 1 0 0 0 0 57 54 1 0 0 0 0 58 51 1 0 0 0 0 58 52 1 0 0 0 0 59 53 1 0 0 0 0 59 56 1 0 0 0 0 60 55 1 0 0 0 0 61 56 1 0 0 0 0 63 38 1 0 0 0 0 63 62 1 6 0 0 0 64 43 2 0 0 0 0 51 64 1 1 0 0 0 44 65 1 1 0 0 0 65 50 2 0 0 0 0 66 39 1 0 0 0 0 67 40 1 0 0 0 0 68 41 1 0 0 0 0 69 43 1 0 0 0 0 45 70 1 6 0 0 0 46 71 1 1 0 0 0 47 72 1 1 0 0 0 50 73 1 4 0 0 0 52 74 1 6 0 0 0 53 75 1 6 0 0 0 54 76 1 1 0 0 0 55 77 1 6 0 0 0 56 78 1 1 0 0 0 79 62 2 0 0 0 0 80 62 1 0 0 0 0 81 42 1 0 0 0 0 60 81 1 1 0 0 0 82 48 1 0 0 0 0 82 61 1 0 0 0 0 83 49 1 0 0 0 0 83 60 1 0 0 0 0 57 84 1 1 0 0 0 61 84 1 6 0 0 0 85 58 1 0 0 0 0 85 63 1 0 0 0 0 59 86 1 1 0 0 0 63 86 1 1 0 0 0 87 18 1 0 0 0 0 88 19 1 0 0 0 0 89 34 1 0 0 0 0 90 36 1 0 0 0 0 44 91 1 1 0 0 0 45 92 1 6 0 0 0 46 93 1 6 0 0 0 47 94 1 1 0 0 0 48 95 1 1 0 0 0 49 96 1 6 0 0 0 51 97 1 1 0 0 0 52 98 1 1 0 0 0 53 99 1 1 0 0 0 54100 1 6 0 0 0 55101 1 1 0 0 0 56102 1 6 0 0 0 57103 1 1 0 0 0 104 58 1 0 0 0 0 59105 1 1 0 0 0 60106 1 6 0 0 0 61107 1 1 0 0 0 M END > CHEM040597 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCC(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])(O)CO)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC > InChI=1S/C63H114N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(73)65-44(45(70)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-81-60-55(77)54(76)57(49(41-68)83-60)84-61-56(78)59(53(75)48(40-67)82-61)86-63(62(79)80)38-46(71)51(64-43(3)69)58(85-63)52(74)47(72)39-66/h18-19,34,36,44-49,51-61,66-68,70-72,74-78H,4-17,20-33,35,37-42H2,1-3H3,(H,64,69)(H,65,73)(H,79,80)/b19-18+,36-34+/t44-,45+,46-,47+,48+,49+,51+,52+,53-,54+,55+,56+,57+,58?,59-,60+,61-,63-/m0/s1 > WVVWYQOPRPVQFM-MWRFVOSRSA-N > C63H114N2O21 > 1235.598 > 1234.791408699 > 23 > 200 > 142.6327684005892 > 0 > 14 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(13E)-1-hydroxydocos-13-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 4.90 > 8.26965015494425 > -4.80 > 1 > 3 > -1 > 5.349564611584274 > 3.0638042350267387 > 2.50895711689865 > 380.3900000000001 > 320.63959999999975 > 48 > 0 > 1.94e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(13E)-1-hydroxydocos-13-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GM3 (d18:1/23:0) $$$$