Mrv0541 02241200302D 68 68 0 0 1 0 999 V2000 35.0422 -6.0289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.9136 -4.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0801 -5.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3631 -4.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4525 -6.1043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.2983 -5.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8991 -5.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1320 -5.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.5464 -5.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.1358 -5.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4777 -4.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3045 -4.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9355 -5.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0778 -5.6961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.2200 -5.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7932 -5.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3624 -5.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8456 -5.2621 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.4274 -6.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8489 -4.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3543 -6.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8651 -6.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.4487 -6.6684 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 40.4487 -7.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.7756 -5.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.4165 -6.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.0674 -4.6069 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 41.0635 -3.7819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.9070 -4.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.3796 -5.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.1561 -3.4498 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 39.1411 -2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.0392 -3.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.4977 -4.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9309 -5.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6454 -5.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3598 -5.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0743 -5.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7888 -5.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5032 -5.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2177 -5.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9322 -5.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6466 -5.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3611 -5.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0756 -5.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7900 -5.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5045 -5.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2190 -5.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9335 -5.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6479 -5.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6479 -4.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9228 -6.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6373 -7.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3518 -6.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0662 -7.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7807 -6.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4952 -7.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2096 -6.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9241 -7.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6386 -6.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3530 -7.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0675 -6.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7820 -7.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4964 -6.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2109 -7.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9254 -6.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6399 -7.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6399 -7.9371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 1 0 0 0 1 6 1 1 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 7 1 0 0 0 0 14 21 1 6 0 0 0 14 22 1 1 0 0 0 23 9 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 10 27 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 11 31 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 17 1 0 0 0 0 50 51 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 21 1 0 0 0 0 67 68 2 0 0 0 0 M END > FDB027330 > foodb > [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)O[C@H]1C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)[C@@H](OP(O)(O)=O)C1O)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C41H82O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)57-31-33(59-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h33,36-41,44-45H,3-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/t33-,36?,37?,38-,39+,40?,41?/m1/s1 > ZSZXYWFCIKKZBT-LBWXJXETSA-N > C41H82O22P4 > 1050.9716 > 1050.424820356 > 15 > 108.43512213175046 > 0 > 9 > 0 > 0 > {[(3s,5S)-3-({[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 4.07 > 8.623357796000002 > -3.22 > 0 > 1 > -7 > 0.8765603748764539 > 0.3812215552389957 > -3.689092099062057 > 349.09999999999997 > 243.18650000000005 > 44 > 0 > 6.30e-01 g/l > [(3s,5S)-3-{[(2R)-2,3-bis(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > FDB027330 > PIP3(16:0/16:0) $$$$