Mrv1652310031619552D 76 76 0 0 1 0 999 V2000 -4.6675 -4.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9075 -3.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0439 -3.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 -3.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2643 -3.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 -4.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6407 -3.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2194 -4.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 -3.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 -4.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -4.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 -5.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 -4.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 -6.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -5.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 -6.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 -6.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9075 -7.0832 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 4.6871 -7.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -7.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3107 -6.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -7.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0903 -7.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4775 -8.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 -7.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 -8.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6226 -8.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 -9.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 -9.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 -10.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1548 -9.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 -10.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3107 -10.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 -12.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3753 -13.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2194 -12.4841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5043 -11.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 -11.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 -12.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 -12.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8274 -13.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 -14.3326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2071 -13.7090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5573 -14.1767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8807 -11.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9075 -10.8638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 -11.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9371 -12.3058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -13.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 -15.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4805 -12.7011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 -13.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 -12.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 -15.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 -14.4885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 -11.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 -13.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 -11.9440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 -13.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 -14.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1431 -13.2412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9075 -14.6444 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 -4.9228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 -4.6528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 -6.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7966 -6.2730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 -7.6233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 -8.1633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9989 -12.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 -12.1499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 -13.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 -14.0208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9371 -14.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 -13.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 -14.9562 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 43 51 1 6 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 43 74 1 1 0 0 0 44 75 1 1 0 0 0 45 76 1 1 0 0 0 M END > BMDB0009963 > bmdb > [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)[C@@]1([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-OLZFWANXSA-N > C45H82O16P2 > 941.083 > 940.507810556 > 11 > 145 > 103.19980664529274 > 0 > 7 > 0 > 0 > {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z,12Z)-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,6R)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > BMDB0009963 > PIP(18:1(11Z)/18:2(9Z,12Z)) $$$$