Mrv1652310031619512D 74 74 0 0 1 0 999 V2000 0.0809 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6309 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6309 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6309 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 4.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 5.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6309 7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2184 7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3934 7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9809 7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 10.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 11.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 10.6362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6809 9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0618 14.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3474 14.5401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0618 13.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6329 14.1276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3474 12.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6329 13.3026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2684 10.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 9.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7763 14.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3474 15.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7763 12.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 14.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3474 12.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0934 12.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 11.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 9.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 12.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1559 9.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 12.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 12.0651 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 3.4914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6934 4.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 4.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6934 6.3493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 6.3493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 7.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6309 8.4927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9809 8.4927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 11.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0618 14.9526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6329 14.9526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0618 12.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3474 13.7151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6329 12.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 13.7151 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 2 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 16 1 0 0 0 0 19 17 2 0 0 0 0 20 18 2 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 2 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 43 41 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 0 0 0 0 45 44 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 41 49 1 6 0 0 0 50 42 1 0 0 0 0 43 51 1 1 0 0 0 52 44 1 0 0 0 0 55 35 1 0 0 0 0 55 38 1 0 0 0 0 56 36 1 0 0 0 0 37 57 1 1 0 0 0 57 39 1 0 0 0 0 45 58 1 6 0 0 0 59 53 1 0 0 0 0 59 54 2 0 0 0 0 59 56 1 0 0 0 0 59 58 1 0 0 0 0 60 12 1 0 0 0 0 61 14 1 0 0 0 0 62 17 1 0 0 0 0 63 18 1 0 0 0 0 64 19 1 0 0 0 0 65 20 1 0 0 0 0 66 24 1 0 0 0 0 67 26 1 0 0 0 0 37 68 1 1 0 0 0 69 40 1 0 0 0 0 41 70 1 1 0 0 0 71 42 1 0 0 0 0 43 72 1 1 0 0 0 73 44 1 0 0 0 0 45 74 1 1 0 0 0 M END > BMDB0009839 > bmdb > [H]\C(CCCCCCCC)=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])(O)[C@@]1([H])O)OC(=O)CCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,37,40-45,48-52H,3-11,13,15-16,21-23,25,27-36H2,1-2H3,(H,53,54)/b14-12-,19-17-,20-18-,26-24-/t37-,40?,41-,42?,43-,44?,45-/m1/s1 > QQQIZZJWFPGZFU-SYEOWCGUSA-N > C45H79O13P > 859.088 > 858.525829602 > 9 > 138 > 97.6216177041476 > 0 > 6 > 0 > 0 > [(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 6.96 > 9.324643923333337 > -6.09 > 0 > 1 > -1 > 12.360530531715522 > 1.833255246203283 > -3.6458130204247565 > 209.50999999999996 > 233.43820000000008 > 38 > 0 > 7.00e-04 g/l > (2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > BMDB0009839 > PI(18:1(9Z)/18:3(6Z,9Z,12Z)) $$$$