Mrv1652310031619562D 76 76 0 0 1 0 999 V2000 7.8597 13.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5938 10.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 13.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7773 10.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5328 12.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4711 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7163 12.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6545 9.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 11.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3483 8.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 12.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5318 8.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8791 11.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2256 7.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1853 10.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4090 7.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6749 10.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 10.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 10.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 11.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1028 6.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 10.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5315 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2863 6.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 8.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 6.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 8.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 5.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8574 5.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 6.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 5.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 6.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7346 4.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 3.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 2.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2047 3.3144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9191 5.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9181 4.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 -1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -1.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 -0.4991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0468 -1.3156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5772 0.0113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7357 5.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 4.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -1.4177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 -2.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9915 0.2154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8371 -0.1929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 -2.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 -2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3657 -3.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 0.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 4.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 1.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 3.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 -1.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 0.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -2.6425 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 1.1340 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 12.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 11.5644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9812 9.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 9.5019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 11.8001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 10.5036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 3.1965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 -1.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1647 -2.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 0.5216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 -1.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 -0.8053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 0.3175 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 18 1 0 0 0 0 20 19 1 0 0 0 0 21 16 1 0 0 0 0 22 20 2 0 0 0 0 23 22 1 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 37 35 1 0 0 0 0 37 36 1 0 0 0 0 38 33 1 0 0 0 0 39 34 1 0 0 0 0 41 40 1 0 0 0 0 42 40 1 0 0 0 0 44 41 1 0 0 0 0 44 43 1 0 0 0 0 45 42 1 0 0 0 0 45 43 1 0 0 0 0 46 38 2 0 0 0 0 47 39 2 0 0 0 0 48 40 1 0 0 0 0 49 41 1 0 0 0 0 50 42 1 0 0 0 0 43 51 1 6 0 0 0 57 35 1 0 0 0 0 57 38 1 0 0 0 0 58 36 1 0 0 0 0 37 59 1 1 0 0 0 59 39 1 0 0 0 0 44 60 1 1 0 0 0 45 61 1 6 0 0 0 62 52 1 0 0 0 0 62 53 1 0 0 0 0 62 54 2 0 0 0 0 62 60 1 0 0 0 0 63 55 1 0 0 0 0 63 56 2 0 0 0 0 63 58 1 0 0 0 0 63 61 1 0 0 0 0 64 11 1 0 0 0 0 65 13 1 0 0 0 0 66 17 1 0 0 0 0 67 18 1 0 0 0 0 68 20 1 0 0 0 0 69 22 1 0 0 0 0 37 70 1 1 0 0 0 71 40 1 0 0 0 0 72 41 1 0 0 0 0 73 42 1 0 0 0 0 43 74 1 1 0 0 0 44 75 1 1 0 0 0 45 76 1 1 0 0 0 M END > BMDB0010010 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCC(=O)OC[C@]([H])(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)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C45H82O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h11,13,17-18,20,22,37,40-45,48-51H,3-10,12,14-16,19,21,23-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b13-11-,18-17-,22-20-/t37-,40?,41?,42?,43-,44-,45+/m1/s1 > HWOFINSYICVUTB-HRCHSYOISA-N > C45H82O16P2 > 941.083 > 940.507810556 > 11 > 145 > 102.85478039708653 > 0 > 7 > 0 > 0 > {[(1R,2R,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.52 > 9.562999548666665 > -5.15 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 243.19450000000012 > 41 > 0 > 6.71e-03 g/l > [(1R,2R,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > BMDB0010010 > PIP(20:3(8Z,11Z,14Z)/16:0) $$$$