Mrv1572004261616042D 80 80 0 0 1 0 999 V2000 -4.6845 -0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0209 -7.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4544 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6625 -7.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5828 -1.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5342 -6.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9411 -1.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1758 -5.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0695 -2.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0475 -4.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4278 -3.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6891 -4.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5562 -4.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5608 -3.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9146 -4.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7908 -3.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1446 -4.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6625 -2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 -4.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 -4.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8926 -2.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 -3.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8348 -3.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7642 -1.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 -2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9943 -1.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 -2.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8660 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 -1.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0960 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 -0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9677 0.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1978 1.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3747 0.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0695 1.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7597 2.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 4.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4013 3.3266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2464 1.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2995 2.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 2.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 3.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 4.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1521 3.4563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2634 4.3546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4764 1.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 1.6967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 2.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3743 2.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5969 3.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 4.8679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 2.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 2.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 1.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 6.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 5.3812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 1.9930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 4.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1712 3.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 3.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 5.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 2.5581 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3747 5.2529 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 -2.8967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3261 -4.3044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2024 -3.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1492 -3.8599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 -3.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 -5.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 -3.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 -3.8599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0429 3.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 2.1731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 2.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 4.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 4.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 3.5847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 4.9962 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 2 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 2 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 46 43 1 0 0 0 0 46 45 1 0 0 0 0 47 44 1 0 0 0 0 47 45 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 51 43 1 0 0 0 0 52 44 1 0 0 0 0 53 45 1 0 0 0 0 59 37 1 0 0 0 0 59 40 1 0 0 0 0 60 38 1 0 0 0 0 39 61 1 1 0 0 0 61 41 1 0 0 0 0 46 62 1 1 0 0 0 47 63 1 6 0 0 0 64 54 1 0 0 0 0 64 55 1 0 0 0 0 64 56 2 0 0 0 0 64 62 1 0 0 0 0 65 57 1 0 0 0 0 65 58 2 0 0 0 0 65 60 1 0 0 0 0 65 63 1 0 0 0 0 66 11 1 0 0 0 0 67 13 1 0 0 0 0 68 14 1 0 0 0 0 69 16 1 0 0 0 0 70 17 1 0 0 0 0 71 19 1 0 0 0 0 72 22 1 0 0 0 0 73 23 1 0 0 0 0 39 74 1 6 0 0 0 75 42 1 0 0 0 0 76 43 1 0 0 0 0 77 44 1 0 0 0 0 78 45 1 0 0 0 0 46 79 1 1 0 0 0 47 80 1 1 0 0 0 M END > CHEM039326 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)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 > InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13-14,16-17,19,22-23,39,42-47,50-53H,3-10,12,15,18,20-21,24-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11+,16-14+,19-17+,23-22+/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > MVWNLYZFHGCHBQ-LEIDQULUSA-N > C47H84O16P2 > 967.121 > 966.523460621 > 11 > 149 > 106.86950568574392 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.73 > 10.090215222000001 > -5.31 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 253.5131000000001 > 42 > 0 > 4.77e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-[(11E)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(20:3(8Z,11Z,14Z)/18:1(11Z)) $$$$