Mrv1572004261616052D 80 80 0 0 1 0 999 V2000 1.1487 -7.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1408 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4263 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 -6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7118 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 -5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9974 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2829 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5684 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1395 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1395 -3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4250 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4250 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 -0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 -0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 3.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 4.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 3.5507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4237 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 2.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 3.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 3.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 4.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 4.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 4.1842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9007 4.8987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7092 2.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 1.9007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 2.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 2.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 4.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 5.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 3.0573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2888 3.8823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 2.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 6.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 5.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 2.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 4.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 3.1382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 4.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 5.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 3.4698 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 5.6132 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 -3.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 -4.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 -3.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 -2.6368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -1.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 -3.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -2.6368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -0.5743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 3.9632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 2.7553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 3.4698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 4.8987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 4.8987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 4.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 5.6132 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 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 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 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 > CHEM039327 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=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/h11,13,17-19,21-23,39,42-47,50-53H,3-10,12,14-16,20,24-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11+,19-17+,21-18+,23-22+/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > BZTUKUOZLDPEPU-CDIOUPFYSA-N > C47H84O16P2 > 967.121 > 966.523460621 > 11 > 149 > 107.10695556664764 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-[(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 > 4.74e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-[(9E)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(20:3(8Z,11Z,14Z)/18:1(9Z)) $$$$