Mrv1652310031619542D 72 72 0 0 1 0 999 V2000 3.7125 11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 14.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 12.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 14.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 12.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 13.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 13.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 16.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 13.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 16.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 14.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 16.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 16.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 14.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 17.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 14.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 17.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 15.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 18.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 16.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 18.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 16.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 18.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 17.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 18.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 18.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 20.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 21.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 20.3368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4250 19.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 18.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8059 23.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8059 23.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0914 22.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3770 23.8282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0914 24.2407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3770 23.0032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0125 20.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 18.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 22.5907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 24.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0914 21.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 24.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 24.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3934 26.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 25.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 21.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 20.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 19.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 21.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 19.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0914 25.0657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 22.5907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8059 25.4782 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 21.7657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 12.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 13.9065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 16.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 16.0499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0750 21.0512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5204 23.4157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8059 24.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3770 22.1782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3770 24.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0914 23.4157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 23.4157 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 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 2 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 17 2 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 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 35 33 1 0 0 0 0 35 34 1 0 0 0 0 36 31 1 0 0 0 0 37 32 1 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 42 39 1 0 0 0 0 42 41 1 0 0 0 0 43 40 1 0 0 0 0 43 41 1 0 0 0 0 44 36 2 0 0 0 0 45 37 2 0 0 0 0 46 38 1 0 0 0 0 47 39 1 0 0 0 0 48 40 1 0 0 0 0 41 49 1 6 0 0 0 55 33 1 0 0 0 0 55 36 1 0 0 0 0 56 34 1 0 0 0 0 35 57 1 1 0 0 0 57 37 1 0 0 0 0 42 58 1 1 0 0 0 43 59 1 6 0 0 0 60 50 1 0 0 0 0 60 51 1 0 0 0 0 60 52 2 0 0 0 0 60 58 1 0 0 0 0 61 53 1 0 0 0 0 61 54 2 0 0 0 0 61 56 1 0 0 0 0 61 59 1 0 0 0 0 62 11 1 0 0 0 0 63 13 1 0 0 0 0 64 17 1 0 0 0 0 65 18 1 0 0 0 0 35 66 1 1 0 0 0 67 38 1 0 0 0 0 68 39 1 0 0 0 0 69 40 1 0 0 0 0 41 70 1 1 0 0 0 42 71 1 1 0 0 0 43 72 1 1 0 0 0 M END > BMDB0009926 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O > InChI=1S/C43H80O16P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)57-35(33-55-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h11,13,17-18,35,38-43,46-49H,3-10,12,14-16,19-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b13-11-,18-17-/t35-,38?,39?,40?,41-,42-,43+/m1/s1 > GGTCSXOVHHAZTG-MABQEUMZSA-N > C43H80O16P2 > 915.045 > 914.492160492 > 11 > 141 > 99.85290495379306 > 0 > 7 > 0 > 0 > {[(1R,2R,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.18 > 9.035783875333333 > -4.91 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 232.87590000000012 > 40 > 0 > 1.14e-02 g/l > [(1R,2R,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > BMDB0009926 > PIP(16:0/18:2(9Z,12Z)) $$$$