Mrv1572004261615472D 72 72 0 0 1 0 999 V2000 -1.5653 -11.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9415 -8.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -12.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7611 -8.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4179 -12.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0889 -9.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 -13.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9084 -9.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 -13.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2363 -10.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 -14.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0558 -10.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 -14.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3836 -11.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 -15.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8919 -11.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0242 -15.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2197 -12.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 -15.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7280 -13.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -16.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0558 -13.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4994 -16.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5641 -14.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -16.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8919 -15.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6468 -17.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4002 -16.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4663 -17.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7280 -16.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 -18.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2363 -17.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6137 -18.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5641 -18.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0889 -20.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2363 -21.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9084 -20.2889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9415 -19.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0724 -18.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0850 -20.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 -21.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7475 -21.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8958 -22.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 -22.1376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6528 -22.3015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4498 -20.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2528 -18.7747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1797 -20.1707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6655 -20.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5045 -21.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8011 -23.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3056 -21.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3221 -22.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 -21.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4002 -23.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8294 -22.1376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7611 -19.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7445 -21.7084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4002 -19.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 -22.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3153 -22.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8138 -21.9737 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.0724 -22.4655 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.2032 -11.2040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0724 -11.6772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7280 -20.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4226 -20.4985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5709 -21.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4099 -21.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1387 -22.9572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9904 -21.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5582 -23.1211 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 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 1 0 0 0 0 20 18 1 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 51 43 1 0 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 14 1 0 0 0 0 65 16 1 0 0 0 0 37 66 1 6 0 0 0 67 40 1 0 0 0 0 68 41 1 0 0 0 0 69 42 1 0 0 0 0 70 43 1 0 0 0 0 44 71 1 1 0 0 0 45 72 1 1 0 0 0 M END > CHEM039264 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)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/C45H86O16P2/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/h14,16,37,40-45,48-51H,3-13,15,17-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b16-14+/t37-,40?,41?,42?,43?,44-,45+/m1/s1 > UZWGFITUPMCWTF-FWOWCETGSA-N > C45H86O16P2 > 945.115 > 944.539110685 > 11 > 149 > 107.3066097427037 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(11E)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.58 > 10.286842861999999 > -5.23 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 240.96130000000008 > 43 > 0 > 5.61e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-[(11E)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(18:0/18:1(11Z)) $$$$