Mrv1572004261615522D 76 76 0 0 1 0 999 V2000 -4.9589 -1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8305 -2.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4087 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0606 -2.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5370 -2.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3070 -2.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 -3.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4353 -3.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 -4.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2052 -3.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -4.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 -4.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 -5.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1035 -4.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 -5.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2318 -5.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -6.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5902 -5.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 -7.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7185 -6.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 -7.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 -7.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 -8.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2052 -8.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 -9.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5636 -8.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -9.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6919 -9.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 -10.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 -9.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2272 -10.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1786 -10.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2538 -12.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 -13.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0237 -12.6660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3555 -11.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5370 -11.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0829 -12.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 -13.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 -13.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4902 -14.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 -13.7880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3052 -14.3012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7139 -11.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 -11.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 -12.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7494 -12.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 -13.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 -15.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 -12.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 -13.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8806 -12.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 -15.6295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4537 -14.6862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 -11.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5104 -13.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 -12.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1567 -13.9163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 -14.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 -13.2747 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -14.8145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.8468 -3.0347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 -4.3682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6919 -4.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7774 -6.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0017 -5.7759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8203 -5.7018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7937 -12.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 -12.2481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 -13.1463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 -14.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 -14.5579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -13.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 -15.0712 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 2 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 1 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 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 51 43 1 0 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 12 1 0 0 0 0 65 13 1 0 0 0 0 66 14 1 0 0 0 0 67 15 1 0 0 0 0 68 18 1 0 0 0 0 69 20 1 0 0 0 0 37 70 1 6 0 0 0 71 40 1 0 0 0 0 72 41 1 0 0 0 0 73 42 1 0 0 0 0 74 43 1 0 0 0 0 44 75 1 1 0 0 0 45 76 1 1 0 0 0 M END > CHEM039278 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=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)C1([H])O)OC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C45H82O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h12-15,18,20,37,40-45,48-51H,3-11,16-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b14-12+,15-13+,20-18+/t37-,40?,41?,42?,43?,44-,45+/m1/s1 > IITQMTJXKDKBMH-UYHWZGKCSA-N > C45H82O16P2 > 941.083 > 940.507810556 > 11 > 145 > 104.00340694458495 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(11E)-octadec-11-enoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.51 > 9.562999548666665 > -5.14 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 243.1945000000001 > 41 > 0 > 6.85e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(11E)-octadec-11-enoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(18:1(11Z)/18:2(9Z,12Z)) $$$$