Mrv1652310031619542D 72 72 0 0 1 0 999 V2000 12.3374 -4.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 0.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6230 -4.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9085 -4.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1940 -4.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4796 -4.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7651 -4.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -2.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0506 -4.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3362 -4.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -4.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -4.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -4.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -4.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -5.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -5.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -5.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -5.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -6.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -6.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 -9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -11.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -10.7467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9059 -9.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -9.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -10.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 -10.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 -11.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 -12.0947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8546 -11.3802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3829 -12.0947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1914 -9.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -9.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 -9.9513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 -9.9513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -11.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 -12.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 -10.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 -11.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 -9.9513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -13.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -12.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -9.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -11.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -10.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -11.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 -12.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -10.6658 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 -12.8092 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -2.9092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -4.5592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -3.3217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -4.1467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -9.9217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -9.9513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 -10.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -12.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 -12.0947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -11.3802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -12.8092 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 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 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 > BMDB0009942 > bmdb > [H]\C(CCCCCC)=C(/[H])CCCCCCCC(=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)CCCCCCC\C([H])=C(\[H])CCCCCCCC > 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/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 > KWQCEQBHSHTFHQ-CMCXLXFMSA-N > C43H80O16P2 > 915.045 > 914.492160492 > 11 > 141 > 100.59476058631533 > 0 > 7 > 0 > 0 > {[(1R,2R,3S)-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(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)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > BMDB0009942 > PIP(16:1(9Z)/18:1(9Z)) $$$$