Mrv1572004271600382D 78 77 0 0 1 0 999 V2000 11.9266 -3.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 -0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1966 -4.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6558 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0067 -4.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1158 -0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2768 -5.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 -0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0869 -5.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -0.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6270 -5.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 -0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4371 -5.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3146 -0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9772 -4.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7072 -3.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 -1.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2473 -3.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9772 -2.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1671 -2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8971 -1.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 -2.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0869 -1.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5468 -2.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7367 -1.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 -3.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1966 -2.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 -4.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3865 -2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 -4.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8464 -3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 -3.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0362 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3653 -3.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4962 -3.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9054 -3.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 -2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3358 -3.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 -4.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0658 -3.0138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8830 -5.1965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6860 -3.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7155 -3.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 -6.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2594 -4.6564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1459 -3.9493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9856 -4.2611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3507 -6.5468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 -6.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3358 -5.9761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8453 -4.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4160 -2.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7957 -4.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2862 -5.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2556 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0658 -5.1965 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.5468 -4.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3858 0.2603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7367 -6.2879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 -1.4547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3570 -4.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5847 0.4162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7072 -6.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 -1.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8971 -3.7933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 -2.5461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0574 -3.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6270 -3.0138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4371 -0.9870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 -1.4547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8169 -2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4667 -1.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1164 -1.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1164 -3.7933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8759 -3.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5067 -5.7366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 2 0 0 0 0 8 6 2 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 2 0 0 0 0 14 12 2 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 17 2 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 2 0 0 0 0 23 18 2 0 0 0 0 24 22 1 0 0 0 0 25 24 1 0 0 0 0 26 23 1 0 0 0 0 27 25 2 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 2 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 42 39 1 0 0 0 0 42 40 1 0 0 0 0 43 41 1 0 0 0 0 44 37 1 0 0 0 0 45 38 1 0 0 0 0 46 43 1 0 0 0 0 43 47 1 6 0 0 0 48 44 2 0 0 0 0 49 45 2 0 0 0 0 50 46 2 0 0 0 0 51 46 1 0 0 0 0 54 39 1 0 0 0 0 54 44 1 0 0 0 0 55 40 1 0 0 0 0 56 41 1 0 0 0 0 42 57 1 1 0 0 0 57 45 1 0 0 0 0 58 52 1 0 0 0 0 58 53 2 0 0 0 0 58 55 1 0 0 0 0 58 56 1 0 0 0 0 59 5 1 0 0 0 0 60 6 1 0 0 0 0 61 7 1 0 0 0 0 62 8 1 0 0 0 0 63 11 1 0 0 0 0 64 12 1 0 0 0 0 65 13 1 0 0 0 0 66 14 1 0 0 0 0 67 17 1 0 0 0 0 68 18 1 0 0 0 0 69 19 1 0 0 0 0 70 21 1 0 0 0 0 71 22 1 0 0 0 0 72 23 1 0 0 0 0 73 25 1 0 0 0 0 74 27 1 0 0 0 0 75 31 1 0 0 0 0 76 33 1 0 0 0 0 42 77 1 1 0 0 0 43 78 1 6 0 0 0 M END > CHEM040894 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC)COP(O)(=O)OC[C@]([H])(N)C(O)=O > InChI=1S/C46H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27,31,33,42-43H,3-4,9-10,15-16,20,24,26,28-30,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5+,8-6+,13-11+,14-12+,19-17+,22-21+,23-18+,27-25+,33-31+/t42-,43+/m1/s1 > QWJIMQQYHINMQE-SUMBQNOBSA-N > C46H72NO10P > 830.053 > 829.48938452 > 7 > 130 > 92.06589719278972 > 0 > 3 > 0 > 0 > (2S)-2-amino-3-({[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid > 4.80 > 9.792761175569048 > -6.95 > 0 > 0 > -1 > 2.178396015653344 > 1.468033999170201 > 9.376604467850063 > 171.67999999999998 > 243.69120000000012 > 39 > 0 > 9.42e-05 g/l > (2S)-2-amino-3-{[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid > 0 > PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)) $$$$