Mrv1652310031619552D 72 72 0 0 1 0 999 V2000 -0.9872 -8.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9010 -4.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 -7.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2773 -3.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 -6.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4978 -4.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 -6.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8741 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 -5.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0946 -3.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 -4.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4709 -3.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 -4.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6914 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 -3.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0677 -3.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 -2.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 -2.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2236 -2.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 -1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6000 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9872 -0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7559 -1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1323 -0.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9227 0.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2882 0.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0786 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6645 0.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 1.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8204 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9495 3.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8850 4.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7291 3.5891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0141 2.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1968 2.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 3.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 4.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3371 4.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 5.4376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7168 4.8140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0670 5.2817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3904 2.7789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4173 1.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 3.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 3.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1472 4.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 6.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9902 3.8061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2571 4.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 3.7226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5732 6.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2274 5.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 2.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2613 4.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3527 3.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 4.9699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6071 5.9053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 4.3462 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.4173 5.7494 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.5355 -4.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2882 -3.4321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 -3.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3514 -1.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5086 3.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 3.2549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 4.1903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8772 5.1258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 5.5935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 4.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 6.0612 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 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 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 20 1 0 0 0 0 22 19 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 14 1 0 0 0 0 63 16 1 0 0 0 0 64 17 1 0 0 0 0 65 18 1 0 0 0 0 35 66 1 6 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 > BMDB0009971 > bmdb > [H]\C(CCCCCC)=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC)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/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)55-33-35(57-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h14,16-18,35,38-43,46-49H,3-13,15,19-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b16-14-,18-17-/t35-,38?,39?,40?,41-,42-,43+/m1/s1 > ZWEJBLOUKBVSNN-CMCXLXFMSA-N > C43H80O16P2 > 915.045 > 914.492160492 > 11 > 141 > 99.23724067919359 > 0 > 7 > 0 > 0 > {[(1R,2R,3S)-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.17 > 9.035783875333333 > -4.90 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 232.8759000000001 > 40 > 0 > 1.15e-02 g/l > [(1R,2R,3S)-3-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > BMDB0009971 > PIP(18:1(9Z)/16:1(9Z)) $$$$