N-Glycoloylganglioside GM1.mol Mrv0541 02231219172D 51 55 0 0 0 0 999 V2000 -2.2305 -0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 -1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 -1.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 -1.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 -0.7077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 0.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 -1.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0665 -1.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 -2.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3976 -1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 -0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 -0.9783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 -0.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 0.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 1.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5546 1.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 0.7443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 2.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 2.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2644 1.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 1.0011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0503 2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 3.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3247 3.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3247 4.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 4.7485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 4.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8773 1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2991 2.6483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2808 1.2189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 2.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -2.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2536 -2.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5056 -3.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2991 -3.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 -4.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5297 -1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 -3.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4519 -3.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4519 -4.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 -4.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 -4.7485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 -2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7943 -1.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 -1.7265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6202 -0.6677 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 8 1 0 0 0 0 11 13 2 0 0 0 0 7 8 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 14 2 0 0 0 0 17 19 2 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 20 1 0 0 0 0 19 20 1 0 0 0 0 13 14 1 0 0 0 0 6 23 1 0 0 0 0 22 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 15 1 0 0 0 0 16 36 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 2 42 1 0 0 0 0 37 3 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 9 43 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 10 48 1 0 0 0 0 M END > BMDB0001957 > bmdb > CC1=C(CCC(O)=O)C2=NC1CC1=C(C)C(CCC(O)=O)=C(N1)\C=C1/N=C(/C=C3\N\C(=C/2)C(CCC(O)=O)=C3CC(O)=O)C(CCC(O)=O)=C1C > InChI=1S/C37H40N4O10/c1-17-20(4-8-33(42)43)28-14-27-19(3)22(6-10-35(46)47)30(40-27)16-32-24(12-37(50)51)23(7-11-36(48)49)31(41-32)15-29-21(5-9-34(44)45)18(2)26(39-29)13-25(17)38-28/h14-16,26,38,41H,4-13H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/b27-14-,31-15-,32-16- > QDDLLFZOMVJQEQ-XJTMSCLRSA-N > C37H40N4O10 > 700.7343 > 700.27444352 > 13 > 77.35830216343453 > 0 > 7 > 0 > 0 > 3-[(12Z,17Z)-10,15,20-tris(2-carboxyethyl)-19-(carboxymethyl)-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,8,10,12,14,16(22),17,19-decaen-4-yl]propanoic acid > 1.65 > -2.460506301261826 > -4.32 > 1 > 5 > -3 > 3.441219970307766 > 3.1209355637655847 > 8.973699442365834 > 239.03999999999996 > 189.6744000000002 > 14 > 0 > 3.37e-02 g/l > 3-[(12Z,17Z)-10,15,20-tris(2-carboxyethyl)-19-(carboxymethyl)-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,8,10,12,14,16(22),17,19-decaen-4-yl]propanoic acid > 0 > BMDB0001957 > Pentacarboxyl porphyrinogen III > Pentacarboxylporphyrinogen III; Pentacarboxyporphyrinogen III $$$$