Mrv1572004261615562D 80 80 0 0 1 0 999 V2000 8.3283 -1.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7046 -1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9618 -0.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9251 -1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -1.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3014 -2.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 -2.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 -1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0532 -2.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 -2.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8973 -3.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 -2.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 -3.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 -2.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -4.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -3.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 -3.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 -4.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 -5.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9628 -5.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -6.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 -5.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4941 -6.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 -6.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0541 -6.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -7.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 -7.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 -8.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5864 -8.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3768 -9.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9628 -8.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 -9.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 -9.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -11.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 -12.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 -11.4995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3123 -10.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 -10.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -11.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 -11.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6353 -12.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 -13.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 -12.7244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3653 -13.1922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6887 -10.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7155 -9.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3653 -11.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 -11.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -12.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 -14.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 -11.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9588 -12.7968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 -11.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8714 -14.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 -13.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 -10.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5596 -12.8498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -10.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 -12.8803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9054 -13.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 -12.2567 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7155 -13.6599 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.0541 -3.1282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9628 -1.2378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 -3.6682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9618 -4.4784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -3.6682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0532 -6.3687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5864 -4.4784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 -6.3687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8714 -10.6894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 -11.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -12.1008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 -13.0363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 -13.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8252 -12.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -13.9717 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 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 19 1 0 0 0 0 21 18 2 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 2 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 17 1 0 0 0 0 69 18 1 0 0 0 0 70 19 1 0 0 0 0 71 21 1 0 0 0 0 72 22 1 0 0 0 0 73 24 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 > CHEM039293 > chemdb > [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])(OP(O)(O)=O)C1([H])O)OC(=O)CCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC > InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13,17-19,21-22,24,39,42-47,50-53H,3-10,12,14-16,20,23,25-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11+,19-17+,21-18+,24-22+/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > JHBSQAGOZKRLNS-DVRZJYAZSA-N > C47H84O16P2 > 967.121 > 966.523460621 > 11 > 149 > 107.62856417993308 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-[(9E)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.74 > 10.090215222000001 > -5.31 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 253.51310000000012 > 42 > 0 > 4.75e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-[(9E)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(18:1(9Z)/20:3(8Z,11Z,14Z)) $$$$