PGP(18:1(9Z)/18:1(9Z)) Mrv1652303302020132D 59 58 0 0 1 0 999 V2000 2.7849 0.9634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3818 0.3608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0919 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8021 0.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9713 -0.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 -0.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6715 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 0.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7968 0.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 -0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2174 0.3437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9275 -0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0493 0.6481 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 0.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0493 1.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 0.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 0.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 0.5557 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 1.3758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 0.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0199 -0.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2263 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9404 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6545 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3686 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0828 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7969 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5110 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2251 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0501 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7642 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4783 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1924 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9066 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6207 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3348 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0490 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7631 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5361 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5361 -1.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2503 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9644 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6785 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3926 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1067 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8208 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5350 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2491 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0741 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7882 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5023 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2165 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9306 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6447 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3588 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0730 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7871 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 5 1 1 0 0 0 3 4 1 0 0 0 0 4 22 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 11 16 1 0 0 0 0 11 1 1 6 0 0 0 12 11 1 0 0 0 0 12 17 1 0 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 8 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 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 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 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 41 6 1 0 0 0 0 41 42 2 0 0 0 0 41 43 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 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 M END > YMDB14519 > YMDB > [H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC > InChI=1S/C42H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43H,3-16,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b19-17-,20-18-/t39-,40+/m0/s1 > FRKGQUQUVYQCIV-SQYFZQSCSA-N > C42H80O13P2 > 855.037 > 854.507416632 > 8 > 137 > 96.6768861710915 > 0 > 4 > 0 > 0 > [(2S)-3-({[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid > 7.48 > 11.867916834666666 > -6.16 > 0 > 0 > -3 > 2.0402061436989327 > 1.354879296415124 > -3.410499386302644 > 195.35 > 226.81900000000007 > 44 > 0 > 5.98e-04 g/l > (2S)-3-{[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid > 0 > YMDB14519 > PGP(18:1(9Z)/18:1(9Z)) $$$$