Mrv0541 02241221142D 110117 0 0 1 0 999 V2000 10.6454 2.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3186 3.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3186 4.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0331 4.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7475 4.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7475 3.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0331 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3794 2.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2136 2.0215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8305 1.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6647 0.6657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8819 0.4053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2650 0.9529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4308 1.7611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8139 2.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4822 0.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7161 -0.4029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2816 0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1157 -0.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6220 5.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2217 4.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5778 4.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3567 5.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0800 6.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9632 5.8944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5151 6.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3221 6.3360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5770 5.5514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0250 4.9384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2181 5.1098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0516 4.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8070 4.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4492 5.6068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8316 7.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7808 7.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4687 8.3368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4184 9.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1064 9.6154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8446 9.2474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8949 8.4239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2070 7.9686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2573 7.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6332 8.0558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5326 9.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0560 10.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7439 10.8941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4804 5.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2569 6.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7815 7.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8034 7.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4770 8.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2115 9.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7975 9.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5294 10.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6756 10.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4555 11.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6327 11.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3275 12.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4965 12.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3364 13.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5312 13.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9026 13.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 13.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 13.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0204 14.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 13.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7233 12.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5303 12.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8293 11.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5484 11.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 13.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 13.1016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3644 12.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 11.7039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0055 11.8755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7506 12.6600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3026 13.2731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9621 14.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0994 12.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 11.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9790 10.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 10.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 14.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2226 14.3883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7382 15.0393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5452 14.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0971 15.4807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8423 16.2653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0353 16.4369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4834 15.8238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7074 16.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7124 17.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3236 16.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9421 15.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4681 15.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2630 15.7508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8150 16.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6219 16.1923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8769 15.4077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3248 14.7947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5180 14.9662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0426 14.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6869 14.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7104 15.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1091 16.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0354 17.7820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 11.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0416 12.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3232 8.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4084 6.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 9 8 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 1 0 0 0 13 16 1 6 0 0 0 12 17 1 1 0 0 0 11 18 1 6 0 0 0 18 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 3 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 25 24 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 1 0 0 0 29 32 1 6 0 0 0 28 33 1 1 0 0 0 27 34 1 6 0 0 0 34 35 1 0 0 0 0 36 35 1 6 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 36 41 1 0 0 0 0 41 42 1 1 0 0 0 40 43 1 6 0 0 0 39 44 1 1 0 0 0 38 45 1 6 0 0 0 45 46 1 0 0 0 0 23 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 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 68 1 0 0 0 0 63 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 66 71 1 0 0 0 0 72 71 1 1 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 72 77 1 0 0 0 0 77 78 1 6 0 0 0 76 79 1 1 0 0 0 75 80 1 6 0 0 0 74 81 1 1 0 0 0 81 82 1 0 0 0 0 64 83 1 0 0 0 0 61 84 1 0 0 0 0 85 84 1 6 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 85 90 1 0 0 0 0 90 91 1 1 0 0 0 89 92 1 6 0 0 0 88 93 1 1 0 0 0 87 94 1 6 0 0 0 94 95 1 0 0 0 0 96 95 1 1 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 96101 1 0 0 0 0 101102 1 6 0 0 0 100103 1 1 0 0 0 99104 1 6 0 0 0 98105 1 1 0 0 0 105106 1 0 0 0 0 59107 1 0 0 0 0 56108 1 0 0 0 0 51109 1 0 0 0 0 48110 1 0 0 0 0 M END > CHEM025814 > chemdb > C/C(/C=C/C(/C)=C\C(\O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C1=C(C)CC(CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C/C=C(\C)/C=C/C(/C)=C/C(/O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)=C/C1=C(C)CC(CC1(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O > InChI=1S/C76H116O34/c1-33(15-17-35(3)19-39(23-43-37(5)21-41(25-75(43,7)8)103-73-65(95)59(89)53(83)47(29-79)107-73)101-71-67(97)61(91)55(85)49(109-71)31-99-69-63(93)57(87)51(81)45(27-77)105-69)13-11-12-14-34(2)16-18-36(4)20-40(24-44-38(6)22-42(26-76(44,9)10)104-74-66(96)60(90)54(84)48(30-80)108-74)102-72-68(98)62(92)56(86)50(110-72)32-100-70-64(94)58(88)52(82)46(28-78)106-70/h11-20,23-24,41-42,45-74,77-98H,21-22,25-32H2,1-10H3/b12-11-,17-15+,18-16+,33-13+,34-14+,35-19-,36-20+,39-23-,40-24-/t41?,42?,45-,46+,47-,48+,49-,50+,51-,52+,53-,54+,55-,56+,57+,58-,59+,60-,61+,62-,63-,64+,65-,66+,67-,68+,69-,70+,71-,72+,73-,74+/m1/s1 > GNMYUWZJQKELSW-LNKLRUIQSA-N > C76H116O34 > 1573.7138 > 1572.73480086 > 34 > 163.30154520944734 > 0 > 22 > 0 > 0 > (2S,3R,4S,5S,6R)-2-{[(1Z,3Z,5E,7E,9Z,11E,13E,15E,17Z)-4,7,12,15-tetramethyl-17-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1-(2,6,6-trimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)-18-(2,6,6-trimethyl-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol > 0.13 > -4.6766618546666665 > -3.88 > 1 > 8 > 0 > 11.936826738928621 > 11.55719257280247 > -3.678953709265426 > 555.8200000000003 > 393.21519999999964 > 28 > 0 > 2.06e-01 g/l > (2S,3R,4S,5S,6R)-2-{[(1Z,3Z,5E,7E,9Z,11E,13E,15E,17Z)-4,7,12,15-tetramethyl-17-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1-(2,6,6-trimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)-18-(2,6,6-trimethyl-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol > 0 > Protocrocin $$$$