Mrv1572004271600332D 70 69 0 0 1 0 999 V2000 22.6780 -7.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5492 1.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9254 -7.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8803 0.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8417 -6.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9639 0.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0891 -6.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2949 -0.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0055 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3785 -1.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2529 -5.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7095 -1.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1693 -4.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9569 -1.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4167 -3.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2880 -1.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7477 -4.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 -1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9951 -4.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3261 -4.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8664 -2.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5735 -4.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4899 -3.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1589 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7026 -3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0753 -2.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3716 -2.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3227 -1.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1242 -3.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6537 -2.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 -2.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9011 -1.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 -2.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2321 -2.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2147 -2.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0579 -2.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4726 -3.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5837 -4.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3889 -2.6165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7629 -4.2390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4795 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9674 -2.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4249 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2801 -3.5701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3959 -1.1681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0510 -3.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9077 -5.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -5.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9708 -5.5615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7079 -4.6572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8105 -2.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8036 -3.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0664 -4.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6363 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8872 -4.7408 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.7165 -0.2991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5423 -0.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5839 -5.5133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4621 -2.0854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8383 -3.7269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8733 -0.5887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8313 -5.1753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4517 -0.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9115 -3.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1138 -1.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9045 -4.6442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7373 -3.0027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1415 -2.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2457 -4.9080 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 1 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 18 2 0 0 0 0 22 20 1 0 0 0 0 23 22 2 0 0 0 0 24 21 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 1 0 0 0 0 40 37 1 0 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 42 35 1 0 0 0 0 43 36 1 0 0 0 0 44 41 1 0 0 0 0 41 45 1 6 0 0 0 46 42 2 0 0 0 0 47 43 2 0 0 0 0 48 44 2 0 0 0 0 49 44 1 0 0 0 0 52 37 1 0 0 0 0 52 42 1 0 0 0 0 53 38 1 0 0 0 0 54 39 1 0 0 0 0 40 55 1 1 0 0 0 55 43 1 0 0 0 0 56 50 1 0 0 0 0 56 51 2 0 0 0 0 56 53 1 0 0 0 0 56 54 1 0 0 0 0 57 6 1 0 0 0 0 58 8 1 0 0 0 0 59 11 1 0 0 0 0 60 12 1 0 0 0 0 61 13 1 0 0 0 0 62 14 1 0 0 0 0 63 17 1 0 0 0 0 64 18 1 0 0 0 0 65 19 1 0 0 0 0 66 21 1 0 0 0 0 67 22 1 0 0 0 0 68 23 1 0 0 0 0 40 69 1 1 0 0 0 41 70 1 6 0 0 0 M END > CHEM040872 > chemdb > [H]\C(CC)=C(\[H])CC([H])=C([H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCC\C([H])=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COP(O)(=O)OC[C@]([H])(N)C(O)=O > InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,40-41H,3-5,7,9-10,15-16,20,24-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6+,13-11+,14-12+,19-17+,21-18-,23-22-/t40-,41+/m1/s1 > QRNALORMYKHPSS-HAWWFFHOSA-N > C44H74NO10P > 808.047 > 807.505034585 > 7 > 130 > 91.09442998695434 > 0 > 3 > 0 > 0 > (2S)-2-amino-3-({hydroxy[(2R)-3-[(8Z,11E,14E)-icosa-8,11,14-trienoyloxy]-2-[(9Z,12E,15E)-octadeca-9,12,15-trienoyloxy]propoxy]phosphoryl}oxy)propanoic acid > 4.89 > 9.98938881556594 > -7.01 > 0 > 0 > -1 > 2.178396015655448 > 1.4680339991787523 > 9.376604467850063 > 171.67999999999998 > 231.1394000000001 > 40 > 0 > 7.92e-05 g/l > (2S)-2-amino-3-{[hydroxy((2R)-3-[(8Z,11E,14E)-icosa-8,11,14-trienoyloxy]-2-[(9Z,12E,15E)-octadeca-9,12,15-trienoyloxy]propoxy)phosphoryl]oxy}propanoic acid > 0 > PS(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z)) $$$$