Mrv1572004261615282D 72 72 0 0 1 0 999 V2000 6.3407 0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5667 1.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2124 1.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3367 1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4425 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4650 2.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3141 2.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2349 2.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3632 3.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 3.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1332 3.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6459 4.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2615 4.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6199 5.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 5.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7482 5.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6194 6.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1066 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7211 7.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 7.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2349 7.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8228 8.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5933 7.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 8.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7216 8.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 9.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0800 9.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 9.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2083 9.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9737 10.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5667 10.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 10.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6950 11.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 12.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 13.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5401 13.0172 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8719 11.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0534 11.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 13.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 14.1391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5993 13.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0066 14.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1179 13.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 14.6524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2303 12.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 11.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2658 12.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 14.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 12.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 15.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9329 13.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 15.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9701 15.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6419 11.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 14.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1817 12.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3402 15.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1552 15.1657 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.0314 4.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8499 4.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1061 4.7194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 6.5716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3101 13.3135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 13.4975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 14.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4143 13.1125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 14.0108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 14.5241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5252 15.4223 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 16 1 0 0 0 0 19 17 2 0 0 0 0 20 19 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 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 35 33 1 0 0 0 0 36 34 1 0 0 0 0 39 37 1 0 0 0 0 39 38 1 0 0 0 0 40 35 1 0 0 0 0 41 36 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 45 43 1 0 0 0 0 46 44 1 0 0 0 0 47 45 1 0 0 0 0 47 46 1 0 0 0 0 48 40 2 0 0 0 0 49 41 2 0 0 0 0 50 42 1 0 0 0 0 43 51 1 6 0 0 0 52 44 1 0 0 0 0 53 45 1 0 0 0 0 54 46 1 0 0 0 0 57 37 1 0 0 0 0 57 40 1 0 0 0 0 58 38 1 0 0 0 0 39 59 1 1 0 0 0 59 41 1 0 0 0 0 47 60 1 6 0 0 0 61 55 1 0 0 0 0 61 56 2 0 0 0 0 61 58 1 0 0 0 0 61 60 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 19 1 0 0 0 0 39 66 1 6 0 0 0 67 42 1 0 0 0 0 43 68 1 1 0 0 0 69 44 1 0 0 0 0 70 45 1 0 0 0 0 71 46 1 0 0 0 0 47 72 1 1 0 0 0 M END > CHEM039188 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C([H])=C(/[H])CCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)C1([H])O > InChI=1S/C47H87O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h14,16-17,19,39,42-47,50-54H,3-13,15,18,20-38H2,1-2H3,(H,55,56)/b16-14+,19-17+/t39-,42?,43-,44?,45?,46?,47-/m1/s1 > BCEPMUBKNUCNJJ-GHCLPJKLSA-N > C47H87O13P > 891.174 > 890.588429859 > 9 > 148 > 105.83647254854299 > 0 > 6 > 0 > 0 > [(2R)-3-[(11E)-icos-11-enoyloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 7.93 > 10.937624566666667 > -6.42 > 0 > 1 > -1 > 12.360530531715522 > 1.8332552462032856 > -3.6458130204247565 > 209.50999999999996 > 240.40700000000007 > 42 > 0 > 3.39e-04 g/l > (2R)-3-[(11E)-icos-11-enoyloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > PI(20:1(11Z)/18:1(11Z)) $$$$