Showing NP-Card for crocin (NP0024939)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:11:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:49:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0024939 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | crocin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | crocin is found in Crocus sativa, Gardenia jasminoides , Gardenia spp. , Gardenia Yellow, Safran naturalis and Verbascum phlomoides . It was first documented in 2007 (Uekura, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0024939 (crocin)Mrv1652306192119113D 132135 0 0 0 0 999 V2000 2.3585 -0.0120 -1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 -0.1316 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 -0.8639 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 -1.4476 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7929 -2.1541 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7972 -2.7515 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9885 -2.7847 -2.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8371 -3.4193 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9788 -3.2354 1.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5663 -4.2703 -0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6585 -4.9037 0.1051 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7762 -4.0171 0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0821 -4.5937 0.2705 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9080 -4.4049 -1.0144 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5007 -5.3374 -2.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3733 -5.3736 -3.1353 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2215 -4.1853 -3.9074 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0478 -4.1886 -5.0792 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9043 -2.8401 -5.7982 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8497 -2.6947 -6.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6554 -5.3531 -6.0045 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4845 -5.3929 -7.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7805 -6.6720 -5.2416 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3179 -7.7424 -6.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9731 -6.6197 -3.9478 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2095 -7.8319 -3.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0782 -6.0451 0.7893 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7541 -6.0263 2.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0650 -6.9714 0.0899 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7117 -7.8586 -0.8445 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9561 -6.2086 -0.6395 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8000 -7.0620 -0.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 0.3872 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 1.1413 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 1.6139 1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 2.3682 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3428 2.8877 2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 2.7690 3.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 3.6200 1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4651 4.2050 2.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5961 4.9099 1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5942 5.5183 2.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7645 5.5858 3.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6377 6.1766 1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6996 6.1166 0.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5009 6.8763 2.3739 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6137 7.4728 1.6853 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6142 7.7110 2.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8197 8.2862 2.1563 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8648 8.3733 3.2818 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.2572 7.0585 3.7028 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5549 6.6147 4.8708 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.9672 7.3548 6.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2972 6.9377 7.2191 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7801 7.8276 8.3751 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.1637 7.6124 8.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5357 5.4478 7.5152 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7249 5.0143 8.6153 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1812 4.6017 6.2909 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.5406 3.2321 6.5378 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8941 5.1258 5.0505 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.4801 4.3493 3.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5119 9.6711 1.5783 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.6754 10.2636 1.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4359 9.5413 0.5014 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0771 10.8553 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1959 8.8048 1.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3118 8.6750 -0.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 0.5445 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 0.5080 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 -1.0045 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 -0.9285 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -1.4045 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7981 -2.1962 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8227 -3.7970 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3149 -2.1138 -2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0065 -2.4754 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3623 -5.1380 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5607 -3.9611 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7714 -3.3896 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9675 -4.5608 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4088 -5.4726 -2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1004 -4.2950 -4.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0561 -2.0173 -5.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8958 -2.7201 -6.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8644 -3.5452 -7.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6209 -5.2324 -6.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3057 -6.2684 -7.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8344 -6.8948 -5.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2587 -8.5199 -5.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9004 -6.6008 -4.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7633 -7.7173 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0871 -6.4675 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2819 -5.2011 2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6147 -7.6316 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0129 -8.4953 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2335 -6.0000 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0903 -6.5176 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 0.2401 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 1.3277 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 1.4275 2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 2.5148 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 3.7618 4.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0124 2.2496 4.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 2.2125 3.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6229 3.6839 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3938 4.1613 3.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6079 4.9352 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0182 5.0092 4.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6915 6.6227 4.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7436 5.1895 4.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0143 6.7595 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2160 7.6159 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4892 8.9610 4.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7723 8.8602 2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4770 6.7340 4.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2224 7.1260 7.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6598 8.8827 8.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2116 7.6250 9.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4150 8.2467 9.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5822 5.2628 7.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8665 4.0466 8.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0949 4.5935 6.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4973 2.7978 5.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9772 4.9819 5.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8661 4.8159 3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1582 10.3469 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3489 11.0439 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8450 9.0273 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2713 10.7222 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6660 9.4320 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0261 7.7399 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 0 0 0 0 61 62 1 0 0 0 0 14 15 1 0 0 0 0 65 67 1 0 0 0 0 8 6 1 0 0 0 0 67 47 1 0 0 0 0 6 5 2 0 0 0 0 47 48 1 0 0 0 0 5 4 1 0 0 0 0 48 49 1 0 0 0 0 4 3 2 0 0 0 0 49 63 1 0 0 0 0 3 2 1 0 0 0 0 63 65 1 0 0 0 0 2 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 47 46 1 0 0 0 0 35 36 1 0 0 0 0 67 68 1 0 0 0 0 36 37 2 0 0 0 0 37 39 1 0 0 0 0 50 51 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 55 56 1 0 0 0 0 41 42 2 0 0 0 0 59 61 1 0 0 0 0 42 44 1 0 0 0 0 44 46 1 0 0 0 0 8 10 1 0 0 0 0 61 52 1 0 0 0 0 8 9 2 0 0 0 0 52 53 1 0 0 0 0 6 7 1 0 0 0 0 53 54 1 0 0 0 0 2 1 1 0 0 0 0 54 57 1 0 0 0 0 37 38 1 0 0 0 0 57 59 1 0 0 0 0 42 43 1 0 0 0 0 44 45 2 0 0 0 0 52 51 1 0 0 0 0 29 31 1 0 0 0 0 31 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 27 1 0 0 0 0 27 29 1 0 0 0 0 23 25 1 0 0 0 0 25 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 16 15 1 0 0 0 0 25 26 1 0 0 0 0 11 10 1 0 0 0 0 19 20 1 0 0 0 0 59 60 1 0 0 0 0 57 58 1 0 0 0 0 54 55 1 0 0 0 0 65 66 1 0 0 0 0 63 64 1 0 0 0 0 49 50 1 0 0 0 0 29 30 1 0 0 0 0 27 28 1 0 0 0 0 13 14 1 0 0 0 0 23 24 1 0 0 0 0 21 22 1 0 0 0 0 18 19 1 0 0 0 0 60124 1 0 0 0 0 59123 1 6 0 0 0 58122 1 0 0 0 0 57121 1 1 0 0 0 52116 1 6 0 0 0 61125 1 1 0 0 0 62126 1 0 0 0 0 55118 1 0 0 0 0 55119 1 0 0 0 0 54117 1 6 0 0 0 56120 1 0 0 0 0 66130 1 0 0 0 0 65129 1 6 0 0 0 64128 1 0 0 0 0 63127 1 1 0 0 0 47112 1 6 0 0 0 67131 1 1 0 0 0 68132 1 0 0 0 0 50114 1 0 0 0 0 50115 1 0 0 0 0 49113 1 6 0 0 0 30 96 1 0 0 0 0 29 95 1 1 0 0 0 28 94 1 0 0 0 0 27 93 1 1 0 0 0 11 78 1 1 0 0 0 31 97 1 6 0 0 0 32 98 1 0 0 0 0 14 80 1 0 0 0 0 14 81 1 0 0 0 0 13 79 1 1 0 0 0 5 74 1 0 0 0 0 4 73 1 0 0 0 0 3 72 1 0 0 0 0 33 99 1 0 0 0 0 34100 1 0 0 0 0 35101 1 0 0 0 0 36102 1 0 0 0 0 39106 1 0 0 0 0 40107 1 0 0 0 0 41108 1 0 0 0 0 7 75 1 0 0 0 0 7 76 1 0 0 0 0 7 77 1 0 0 0 0 1 69 1 0 0 0 0 1 70 1 0 0 0 0 1 71 1 0 0 0 0 38103 1 0 0 0 0 38104 1 0 0 0 0 38105 1 0 0 0 0 43109 1 0 0 0 0 43110 1 0 0 0 0 43111 1 0 0 0 0 24 90 1 0 0 0 0 23 89 1 1 0 0 0 22 88 1 0 0 0 0 21 87 1 6 0 0 0 16 82 1 1 0 0 0 25 91 1 6 0 0 0 26 92 1 0 0 0 0 19 84 1 0 0 0 0 19 85 1 0 0 0 0 18 83 1 1 0 0 0 20 86 1 0 0 0 0 M END 3D MOL for NP0024939 (crocin)RDKit 3D 132135 0 0 0 0 0 0 0 0999 V2000 2.3585 -0.0120 -1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 -0.1316 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 -0.8639 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 -1.4476 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7929 -2.1541 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7972 -2.7515 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9885 -2.7847 -2.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8371 -3.4193 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9788 -3.2354 1.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5663 -4.2703 -0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6585 -4.9037 0.1051 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7762 -4.0171 0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0821 -4.5937 0.2705 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9080 -4.4049 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5007 -5.3374 -2.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3733 -5.3736 -3.1353 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2215 -4.1853 -3.9074 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0478 -4.1886 -5.0792 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9043 -2.8401 -5.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8497 -2.6947 -6.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6554 -5.3531 -6.0045 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4845 -5.3929 -7.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7805 -6.6720 -5.2416 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3179 -7.7424 -6.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9731 -6.6197 -3.9478 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2095 -7.8319 -3.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0782 -6.0451 0.7893 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7541 -6.0263 2.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0650 -6.9714 0.0899 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7117 -7.8586 -0.8445 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9561 -6.2086 -0.6395 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8000 -7.0620 -0.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 0.3872 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 1.1413 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 1.6139 1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 2.3682 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3428 2.8877 2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 2.7690 3.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 3.6200 1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4651 4.2050 2.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5961 4.9099 1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5942 5.5183 2.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7645 5.5858 3.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6377 6.1766 1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6996 6.1166 0.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5009 6.8763 2.3739 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6137 7.4728 1.6853 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6142 7.7110 2.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8197 8.2862 2.1563 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8648 8.3733 3.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2572 7.0585 3.7028 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5549 6.6147 4.8708 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.9672 7.3548 6.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2972 6.9377 7.2191 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7801 7.8276 8.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1637 7.6124 8.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5357 5.4478 7.5152 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7249 5.0143 8.6153 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1812 4.6017 6.2909 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.5406 3.2321 6.5378 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8941 5.1258 5.0505 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.4801 4.3493 3.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5119 9.6711 1.5783 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.6754 10.2636 1.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4359 9.5413 0.5014 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0771 10.8553 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1959 8.8048 1.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3118 8.6750 -0.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 0.5445 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 0.5080 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 -1.0045 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 -0.9285 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -1.4045 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7981 -2.1962 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8227 -3.7970 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3149 -2.1138 -2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0065 -2.4754 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3623 -5.1380 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5607 -3.9611 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7714 -3.3896 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9675 -4.5608 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4088 -5.4726 -2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1004 -4.2950 -4.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0561 -2.0173 -5.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8958 -2.7201 -6.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8644 -3.5452 -7.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6209 -5.2324 -6.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3057 -6.2684 -7.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8344 -6.8948 -5.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2587 -8.5199 -5.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9004 -6.6008 -4.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7633 -7.7173 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0871 -6.4675 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2819 -5.2011 2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6147 -7.6316 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0129 -8.4953 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2335 -6.0000 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0903 -6.5176 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 0.2401 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 1.3277 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 1.4275 2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 2.5148 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 3.7618 4.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0124 2.2496 4.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 2.2125 3.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6229 3.6839 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3938 4.1613 3.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6079 4.9352 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0182 5.0092 4.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6915 6.6227 4.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7436 5.1895 4.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0143 6.7595 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2160 7.6159 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4892 8.9610 4.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7723 8.8602 2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4770 6.7340 4.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2224 7.1260 7.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6598 8.8827 8.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2116 7.6250 9.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4150 8.2467 9.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5822 5.2628 7.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8665 4.0466 8.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0949 4.5935 6.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4973 2.7978 5.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9772 4.9819 5.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8661 4.8159 3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1582 10.3469 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3489 11.0439 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8450 9.0273 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2713 10.7222 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6660 9.4320 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0261 7.7399 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 0 61 62 1 0 14 15 1 0 65 67 1 0 8 6 1 0 67 47 1 0 6 5 2 0 47 48 1 0 5 4 1 0 48 49 1 0 4 3 2 0 49 63 1 0 3 2 1 0 63 65 1 0 2 33 2 0 33 34 1 0 34 35 2 0 47 46 1 0 35 36 1 0 67 68 1 0 36 37 2 0 37 39 1 0 50 51 1 0 39 40 2 0 40 41 1 0 55 56 1 0 41 42 2 0 59 61 1 0 42 44 1 0 44 46 1 0 8 10 1 0 61 52 1 0 8 9 2 0 52 53 1 0 6 7 1 0 53 54 1 0 2 1 1 0 54 57 1 0 37 38 1 0 57 59 1 0 42 43 1 0 44 45 2 0 52 51 1 0 29 31 1 0 31 11 1 0 11 12 1 0 12 13 1 0 13 27 1 0 27 29 1 0 23 25 1 0 25 16 1 0 16 17 1 0 17 18 1 0 18 21 1 0 21 23 1 0 16 15 1 0 25 26 1 0 11 10 1 0 19 20 1 0 59 60 1 0 57 58 1 0 54 55 1 0 65 66 1 0 63 64 1 0 49 50 1 0 29 30 1 0 27 28 1 0 13 14 1 0 23 24 1 0 21 22 1 0 18 19 1 0 60124 1 0 59123 1 6 58122 1 0 57121 1 1 52116 1 6 61125 1 1 62126 1 0 55118 1 0 55119 1 0 54117 1 6 56120 1 0 66130 1 0 65129 1 6 64128 1 0 63127 1 1 47112 1 6 67131 1 1 68132 1 0 50114 1 0 50115 1 0 49113 1 6 30 96 1 0 29 95 1 1 28 94 1 0 27 93 1 1 11 78 1 1 31 97 1 6 32 98 1 0 14 80 1 0 14 81 1 0 13 79 1 1 5 74 1 0 4 73 1 0 3 72 1 0 33 99 1 0 34100 1 0 35101 1 0 36102 1 0 39106 1 0 40107 1 0 41108 1 0 7 75 1 0 7 76 1 0 7 77 1 0 1 69 1 0 1 70 1 0 1 71 1 0 38103 1 0 38104 1 0 38105 1 0 43109 1 0 43110 1 0 43111 1 0 24 90 1 0 23 89 1 1 22 88 1 0 21 87 1 6 16 82 1 1 25 91 1 6 26 92 1 0 19 84 1 0 19 85 1 0 18 83 1 1 20 86 1 0 M END 3D SDF for NP0024939 (crocin)Mrv1652306192119113D 132135 0 0 0 0 999 V2000 2.3585 -0.0120 -1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 -0.1316 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 -0.8639 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 -1.4476 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7929 -2.1541 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7972 -2.7515 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9885 -2.7847 -2.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8371 -3.4193 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9788 -3.2354 1.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5663 -4.2703 -0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6585 -4.9037 0.1051 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7762 -4.0171 0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0821 -4.5937 0.2705 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9080 -4.4049 -1.0144 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5007 -5.3374 -2.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3733 -5.3736 -3.1353 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2215 -4.1853 -3.9074 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0478 -4.1886 -5.0792 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9043 -2.8401 -5.7982 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8497 -2.6947 -6.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6554 -5.3531 -6.0045 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4845 -5.3929 -7.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7805 -6.6720 -5.2416 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3179 -7.7424 -6.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9731 -6.6197 -3.9478 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2095 -7.8319 -3.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0782 -6.0451 0.7893 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7541 -6.0263 2.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0650 -6.9714 0.0899 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7117 -7.8586 -0.8445 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9561 -6.2086 -0.6395 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8000 -7.0620 -0.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 0.3872 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 1.1413 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 1.6139 1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 2.3682 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3428 2.8877 2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 2.7690 3.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 3.6200 1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4651 4.2050 2.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5961 4.9099 1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5942 5.5183 2.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7645 5.5858 3.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6377 6.1766 1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6996 6.1166 0.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5009 6.8763 2.3739 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6137 7.4728 1.6853 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6142 7.7110 2.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8197 8.2862 2.1563 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8648 8.3733 3.2818 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.2572 7.0585 3.7028 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5549 6.6147 4.8708 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.9672 7.3548 6.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2972 6.9377 7.2191 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7801 7.8276 8.3751 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.1637 7.6124 8.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5357 5.4478 7.5152 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7249 5.0143 8.6153 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1812 4.6017 6.2909 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.5406 3.2321 6.5378 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8941 5.1258 5.0505 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.4801 4.3493 3.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5119 9.6711 1.5783 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.6754 10.2636 1.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4359 9.5413 0.5014 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0771 10.8553 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1959 8.8048 1.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3118 8.6750 -0.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 0.5445 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 0.5080 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 -1.0045 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 -0.9285 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -1.4045 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7981 -2.1962 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8227 -3.7970 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3149 -2.1138 -2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0065 -2.4754 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3623 -5.1380 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5607 -3.9611 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7714 -3.3896 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9675 -4.5608 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4088 -5.4726 -2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1004 -4.2950 -4.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0561 -2.0173 -5.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8958 -2.7201 -6.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8644 -3.5452 -7.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6209 -5.2324 -6.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3057 -6.2684 -7.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8344 -6.8948 -5.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2587 -8.5199 -5.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9004 -6.6008 -4.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7633 -7.7173 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0871 -6.4675 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2819 -5.2011 2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6147 -7.6316 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0129 -8.4953 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2335 -6.0000 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0903 -6.5176 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 0.2401 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 1.3277 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 1.4275 2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 2.5148 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 3.7618 4.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0124 2.2496 4.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 2.2125 3.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6229 3.6839 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3938 4.1613 3.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6079 4.9352 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0182 5.0092 4.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6915 6.6227 4.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7436 5.1895 4.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0143 6.7595 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2160 7.6159 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4892 8.9610 4.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7723 8.8602 2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4770 6.7340 4.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2224 7.1260 7.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6598 8.8827 8.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2116 7.6250 9.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4150 8.2467 9.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5822 5.2628 7.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8665 4.0466 8.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0949 4.5935 6.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4973 2.7978 5.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9772 4.9819 5.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8661 4.8159 3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1582 10.3469 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3489 11.0439 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8450 9.0273 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2713 10.7222 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6660 9.4320 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0261 7.7399 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 0 0 0 0 61 62 1 0 0 0 0 14 15 1 0 0 0 0 65 67 1 0 0 0 0 8 6 1 0 0 0 0 67 47 1 0 0 0 0 6 5 2 0 0 0 0 47 48 1 0 0 0 0 5 4 1 0 0 0 0 48 49 1 0 0 0 0 4 3 2 0 0 0 0 49 63 1 0 0 0 0 3 2 1 0 0 0 0 63 65 1 0 0 0 0 2 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 47 46 1 0 0 0 0 35 36 1 0 0 0 0 67 68 1 0 0 0 0 36 37 2 0 0 0 0 37 39 1 0 0 0 0 50 51 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 55 56 1 0 0 0 0 41 42 2 0 0 0 0 59 61 1 0 0 0 0 42 44 1 0 0 0 0 44 46 1 0 0 0 0 8 10 1 0 0 0 0 61 52 1 0 0 0 0 8 9 2 0 0 0 0 52 53 1 0 0 0 0 6 7 1 0 0 0 0 53 54 1 0 0 0 0 2 1 1 0 0 0 0 54 57 1 0 0 0 0 37 38 1 0 0 0 0 57 59 1 0 0 0 0 42 43 1 0 0 0 0 44 45 2 0 0 0 0 52 51 1 0 0 0 0 29 31 1 0 0 0 0 31 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 27 1 0 0 0 0 27 29 1 0 0 0 0 23 25 1 0 0 0 0 25 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 16 15 1 0 0 0 0 25 26 1 0 0 0 0 11 10 1 0 0 0 0 19 20 1 0 0 0 0 59 60 1 0 0 0 0 57 58 1 0 0 0 0 54 55 1 0 0 0 0 65 66 1 0 0 0 0 63 64 1 0 0 0 0 49 50 1 0 0 0 0 29 30 1 0 0 0 0 27 28 1 0 0 0 0 13 14 1 0 0 0 0 23 24 1 0 0 0 0 21 22 1 0 0 0 0 18 19 1 0 0 0 0 60124 1 0 0 0 0 59123 1 6 0 0 0 58122 1 0 0 0 0 57121 1 1 0 0 0 52116 1 6 0 0 0 61125 1 1 0 0 0 62126 1 0 0 0 0 55118 1 0 0 0 0 55119 1 0 0 0 0 54117 1 6 0 0 0 56120 1 0 0 0 0 66130 1 0 0 0 0 65129 1 6 0 0 0 64128 1 0 0 0 0 63127 1 1 0 0 0 47112 1 6 0 0 0 67131 1 1 0 0 0 68132 1 0 0 0 0 50114 1 0 0 0 0 50115 1 0 0 0 0 49113 1 6 0 0 0 30 96 1 0 0 0 0 29 95 1 1 0 0 0 28 94 1 0 0 0 0 27 93 1 1 0 0 0 11 78 1 1 0 0 0 31 97 1 6 0 0 0 32 98 1 0 0 0 0 14 80 1 0 0 0 0 14 81 1 0 0 0 0 13 79 1 1 0 0 0 5 74 1 0 0 0 0 4 73 1 0 0 0 0 3 72 1 0 0 0 0 33 99 1 0 0 0 0 34100 1 0 0 0 0 35101 1 0 0 0 0 36102 1 0 0 0 0 39106 1 0 0 0 0 40107 1 0 0 0 0 41108 1 0 0 0 0 7 75 1 0 0 0 0 7 76 1 0 0 0 0 7 77 1 0 0 0 0 1 69 1 0 0 0 0 1 70 1 0 0 0 0 1 71 1 0 0 0 0 38103 1 0 0 0 0 38104 1 0 0 0 0 38105 1 0 0 0 0 43109 1 0 0 0 0 43110 1 0 0 0 0 43111 1 0 0 0 0 24 90 1 0 0 0 0 23 89 1 1 0 0 0 22 88 1 0 0 0 0 21 87 1 6 0 0 0 16 82 1 1 0 0 0 25 91 1 6 0 0 0 26 92 1 0 0 0 0 19 84 1 0 0 0 0 19 85 1 0 0 0 0 18 83 1 1 0 0 0 20 86 1 0 0 0 0 M END > <DATABASE_ID> NP0024939 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(OC(=O)C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33+,34-,35-,36+,37-,38+,41-,42+,43+,44- > <INCHI_KEY> SEBIKDIMAPSUBY-NUEBZELJSA-N > <FORMULA> C44H64O24 > <MOLECULAR_WEIGHT> 976.972 > <EXACT_MASS> 976.378752941 > <JCHEM_ACCEPTOR_COUNT> 22 > <JCHEM_ATOM_COUNT> 132 > <JCHEM_AVERAGE_POLARIZABILITY> 102.48725576548357 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (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 (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate > <ALOGPS_LOGP> -0.02 > <JCHEM_LOGP> -3.210937580666667 > <ALOGPS_LOGS> -3.24 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.088030392139236 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.668685014311508 > <JCHEM_PKA_STRONGEST_BASIC> -3.678613072130494 > <JCHEM_POLAR_SURFACE_AREA> 391.20000000000005 > <JCHEM_REFRACTIVITY> 233.48580000000018 > <JCHEM_ROTATABLE_BOND_COUNT> 20 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.67e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (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 (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0024939 (crocin)RDKit 3D 132135 0 0 0 0 0 0 0 0999 V2000 2.3585 -0.0120 -1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 -0.1316 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 -0.8639 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 -1.4476 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7929 -2.1541 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7972 -2.7515 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9885 -2.7847 -2.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8371 -3.4193 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9788 -3.2354 1.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5663 -4.2703 -0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6585 -4.9037 0.1051 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7762 -4.0171 0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0821 -4.5937 0.2705 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9080 -4.4049 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5007 -5.3374 -2.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3733 -5.3736 -3.1353 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2215 -4.1853 -3.9074 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0478 -4.1886 -5.0792 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9043 -2.8401 -5.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8497 -2.6947 -6.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6554 -5.3531 -6.0045 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4845 -5.3929 -7.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7805 -6.6720 -5.2416 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3179 -7.7424 -6.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9731 -6.6197 -3.9478 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2095 -7.8319 -3.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0782 -6.0451 0.7893 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7541 -6.0263 2.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0650 -6.9714 0.0899 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7117 -7.8586 -0.8445 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9561 -6.2086 -0.6395 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8000 -7.0620 -0.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 0.3872 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 1.1413 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 1.6139 1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 2.3682 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3428 2.8877 2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 2.7690 3.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 3.6200 1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4651 4.2050 2.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5961 4.9099 1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5942 5.5183 2.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7645 5.5858 3.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6377 6.1766 1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6996 6.1166 0.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5009 6.8763 2.3739 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6137 7.4728 1.6853 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6142 7.7110 2.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8197 8.2862 2.1563 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8648 8.3733 3.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2572 7.0585 3.7028 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5549 6.6147 4.8708 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.9672 7.3548 6.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2972 6.9377 7.2191 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7801 7.8276 8.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1637 7.6124 8.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5357 5.4478 7.5152 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7249 5.0143 8.6153 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1812 4.6017 6.2909 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.5406 3.2321 6.5378 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8941 5.1258 5.0505 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.4801 4.3493 3.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5119 9.6711 1.5783 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.6754 10.2636 1.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4359 9.5413 0.5014 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0771 10.8553 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1959 8.8048 1.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3118 8.6750 -0.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 0.5445 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 0.5080 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 -1.0045 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 -0.9285 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -1.4045 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7981 -2.1962 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8227 -3.7970 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3149 -2.1138 -2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0065 -2.4754 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3623 -5.1380 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5607 -3.9611 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7714 -3.3896 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9675 -4.5608 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4088 -5.4726 -2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1004 -4.2950 -4.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0561 -2.0173 -5.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8958 -2.7201 -6.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8644 -3.5452 -7.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6209 -5.2324 -6.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3057 -6.2684 -7.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8344 -6.8948 -5.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2587 -8.5199 -5.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9004 -6.6008 -4.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7633 -7.7173 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0871 -6.4675 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2819 -5.2011 2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6147 -7.6316 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0129 -8.4953 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2335 -6.0000 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0903 -6.5176 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 0.2401 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 1.3277 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 1.4275 2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 2.5148 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 3.7618 4.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0124 2.2496 4.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 2.2125 3.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6229 3.6839 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3938 4.1613 3.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6079 4.9352 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0182 5.0092 4.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6915 6.6227 4.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7436 5.1895 4.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0143 6.7595 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2160 7.6159 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4892 8.9610 4.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7723 8.8602 2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4770 6.7340 4.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2224 7.1260 7.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6598 8.8827 8.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2116 7.6250 9.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4150 8.2467 9.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5822 5.2628 7.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8665 4.0466 8.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0949 4.5935 6.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4973 2.7978 5.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9772 4.9819 5.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8661 4.8159 3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1582 10.3469 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3489 11.0439 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8450 9.0273 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2713 10.7222 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6660 9.4320 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0261 7.7399 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 0 61 62 1 0 14 15 1 0 65 67 1 0 8 6 1 0 67 47 1 0 6 5 2 0 47 48 1 0 5 4 1 0 48 49 1 0 4 3 2 0 49 63 1 0 3 2 1 0 63 65 1 0 2 33 2 0 33 34 1 0 34 35 2 0 47 46 1 0 35 36 1 0 67 68 1 0 36 37 2 0 37 39 1 0 50 51 1 0 39 40 2 0 40 41 1 0 55 56 1 0 41 42 2 0 59 61 1 0 42 44 1 0 44 46 1 0 8 10 1 0 61 52 1 0 8 9 2 0 52 53 1 0 6 7 1 0 53 54 1 0 2 1 1 0 54 57 1 0 37 38 1 0 57 59 1 0 42 43 1 0 44 45 2 0 52 51 1 0 29 31 1 0 31 11 1 0 11 12 1 0 12 13 1 0 13 27 1 0 27 29 1 0 23 25 1 0 25 16 1 0 16 17 1 0 17 18 1 0 18 21 1 0 21 23 1 0 16 15 1 0 25 26 1 0 11 10 1 0 19 20 1 0 59 60 1 0 57 58 1 0 54 55 1 0 65 66 1 0 63 64 1 0 49 50 1 0 29 30 1 0 27 28 1 0 13 14 1 0 23 24 1 0 21 22 1 0 18 19 1 0 60124 1 0 59123 1 6 58122 1 0 57121 1 1 52116 1 6 61125 1 1 62126 1 0 55118 1 0 55119 1 0 54117 1 6 56120 1 0 66130 1 0 65129 1 6 64128 1 0 63127 1 1 47112 1 6 67131 1 1 68132 1 0 50114 1 0 50115 1 0 49113 1 6 30 96 1 0 29 95 1 1 28 94 1 0 27 93 1 1 11 78 1 1 31 97 1 6 32 98 1 0 14 80 1 0 14 81 1 0 13 79 1 1 5 74 1 0 4 73 1 0 3 72 1 0 33 99 1 0 34100 1 0 35101 1 0 36102 1 0 39106 1 0 40107 1 0 41108 1 0 7 75 1 0 7 76 1 0 7 77 1 0 1 69 1 0 1 70 1 0 1 71 1 0 38103 1 0 38104 1 0 38105 1 0 43109 1 0 43110 1 0 43111 1 0 24 90 1 0 23 89 1 1 22 88 1 0 21 87 1 6 16 82 1 1 25 91 1 6 26 92 1 0 19 84 1 0 19 85 1 0 18 83 1 1 20 86 1 0 M END PDB for NP0024939 (crocin)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 2.358 -0.012 -1.781 0.00 0.00 C+0 HETATM 2 C UNK 0 2.540 -0.132 -0.288 0.00 0.00 C+0 HETATM 3 C UNK 0 3.719 -0.864 0.191 0.00 0.00 C+0 HETATM 4 C UNK 0 4.664 -1.448 -0.566 0.00 0.00 C+0 HETATM 5 C UNK 0 5.793 -2.154 0.009 0.00 0.00 C+0 HETATM 6 C UNK 0 6.797 -2.752 -0.664 0.00 0.00 C+0 HETATM 7 C UNK 0 6.989 -2.785 -2.151 0.00 0.00 C+0 HETATM 8 C UNK 0 7.837 -3.419 0.179 0.00 0.00 C+0 HETATM 9 O UNK 0 7.979 -3.235 1.378 0.00 0.00 O+0 HETATM 10 O UNK 0 8.566 -4.270 -0.583 0.00 0.00 O+0 HETATM 11 C UNK 0 9.659 -4.904 0.105 0.00 0.00 C+0 HETATM 12 O UNK 0 10.776 -4.017 0.110 0.00 0.00 O+0 HETATM 13 C UNK 0 12.082 -4.594 0.271 0.00 0.00 C+0 HETATM 14 C UNK 0 12.908 -4.405 -1.014 0.00 0.00 C+0 HETATM 15 O UNK 0 12.501 -5.337 -2.006 0.00 0.00 O+0 HETATM 16 C UNK 0 13.373 -5.374 -3.135 0.00 0.00 C+0 HETATM 17 O UNK 0 13.222 -4.185 -3.907 0.00 0.00 O+0 HETATM 18 C UNK 0 14.048 -4.189 -5.079 0.00 0.00 C+0 HETATM 19 C UNK 0 13.904 -2.840 -5.798 0.00 0.00 C+0 HETATM 20 O UNK 0 14.850 -2.695 -6.852 0.00 0.00 O+0 HETATM 21 C UNK 0 13.655 -5.353 -6.005 0.00 0.00 C+0 HETATM 22 O UNK 0 14.485 -5.393 -7.172 0.00 0.00 O+0 HETATM 23 C UNK 0 13.781 -6.672 -5.242 0.00 0.00 C+0 HETATM 24 O UNK 0 13.318 -7.742 -6.080 0.00 0.00 O+0 HETATM 25 C UNK 0 12.973 -6.620 -3.948 0.00 0.00 C+0 HETATM 26 O UNK 0 13.210 -7.832 -3.214 0.00 0.00 O+0 HETATM 27 C UNK 0 12.078 -6.045 0.789 0.00 0.00 C+0 HETATM 28 O UNK 0 11.754 -6.026 2.198 0.00 0.00 O+0 HETATM 29 C UNK 0 11.065 -6.971 0.090 0.00 0.00 C+0 HETATM 30 O UNK 0 11.712 -7.859 -0.845 0.00 0.00 O+0 HETATM 31 C UNK 0 9.956 -6.209 -0.640 0.00 0.00 C+0 HETATM 32 O UNK 0 8.800 -7.062 -0.728 0.00 0.00 O+0 HETATM 33 C UNK 0 1.697 0.387 0.631 0.00 0.00 C+0 HETATM 34 C UNK 0 0.482 1.141 0.392 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.285 1.614 1.388 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.500 2.368 1.149 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.343 2.888 2.068 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.159 2.769 3.562 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.521 3.620 1.590 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.465 4.205 2.348 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.596 4.910 1.775 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.594 5.518 2.447 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.765 5.586 3.937 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.638 6.177 1.605 0.00 0.00 C+0 HETATM 45 O UNK 0 -7.700 6.117 0.385 0.00 0.00 O+0 HETATM 46 O UNK 0 -8.501 6.876 2.374 0.00 0.00 O+0 HETATM 47 C UNK 0 -9.614 7.473 1.685 0.00 0.00 C+0 HETATM 48 O UNK 0 -10.614 7.711 2.683 0.00 0.00 O+0 HETATM 49 C UNK 0 -11.820 8.286 2.156 0.00 0.00 C+0 HETATM 50 C UNK 0 -12.865 8.373 3.282 0.00 0.00 C+0 HETATM 51 O UNK 0 -13.257 7.059 3.703 0.00 0.00 O+0 HETATM 52 C UNK 0 -12.555 6.615 4.871 0.00 0.00 C+0 HETATM 53 O UNK 0 -12.967 7.355 6.016 0.00 0.00 O+0 HETATM 54 C UNK 0 -12.297 6.938 7.219 0.00 0.00 C+0 HETATM 55 C UNK 0 -12.780 7.828 8.375 0.00 0.00 C+0 HETATM 56 O UNK 0 -14.164 7.612 8.653 0.00 0.00 O+0 HETATM 57 C UNK 0 -12.536 5.448 7.515 0.00 0.00 C+0 HETATM 58 O UNK 0 -11.725 5.014 8.615 0.00 0.00 O+0 HETATM 59 C UNK 0 -12.181 4.602 6.291 0.00 0.00 C+0 HETATM 60 O UNK 0 -12.541 3.232 6.538 0.00 0.00 O+0 HETATM 61 C UNK 0 -12.894 5.126 5.051 0.00 0.00 C+0 HETATM 62 O UNK 0 -12.480 4.349 3.913 0.00 0.00 O+0 HETATM 63 C UNK 0 -11.512 9.671 1.578 0.00 0.00 C+0 HETATM 64 O UNK 0 -12.675 10.264 1.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -10.436 9.541 0.501 0.00 0.00 C+0 HETATM 66 O UNK 0 -10.077 10.855 0.042 0.00 0.00 O+0 HETATM 67 C UNK 0 -9.196 8.805 1.014 0.00 0.00 C+0 HETATM 68 O UNK 0 -8.312 8.675 -0.114 0.00 0.00 O+0 HETATM 69 H UNK 0 1.466 0.545 -2.074 0.00 0.00 H+0 HETATM 70 H UNK 0 3.212 0.508 -2.230 0.00 0.00 H+0 HETATM 71 H UNK 0 2.271 -1.004 -2.237 0.00 0.00 H+0 HETATM 72 H UNK 0 3.820 -0.929 1.275 0.00 0.00 H+0 HETATM 73 H UNK 0 4.595 -1.405 -1.647 0.00 0.00 H+0 HETATM 74 H UNK 0 5.798 -2.196 1.100 0.00 0.00 H+0 HETATM 75 H UNK 0 6.823 -3.797 -2.535 0.00 0.00 H+0 HETATM 76 H UNK 0 6.315 -2.114 -2.689 0.00 0.00 H+0 HETATM 77 H UNK 0 8.007 -2.475 -2.413 0.00 0.00 H+0 HETATM 78 H UNK 0 9.362 -5.138 1.136 0.00 0.00 H+0 HETATM 79 H UNK 0 12.561 -3.961 1.029 0.00 0.00 H+0 HETATM 80 H UNK 0 12.771 -3.390 -1.403 0.00 0.00 H+0 HETATM 81 H UNK 0 13.967 -4.561 -0.780 0.00 0.00 H+0 HETATM 82 H UNK 0 14.409 -5.473 -2.783 0.00 0.00 H+0 HETATM 83 H UNK 0 15.100 -4.295 -4.782 0.00 0.00 H+0 HETATM 84 H UNK 0 14.056 -2.017 -5.091 0.00 0.00 H+0 HETATM 85 H UNK 0 12.896 -2.720 -6.209 0.00 0.00 H+0 HETATM 86 H UNK 0 14.864 -3.545 -7.343 0.00 0.00 H+0 HETATM 87 H UNK 0 12.621 -5.232 -6.350 0.00 0.00 H+0 HETATM 88 H UNK 0 14.306 -6.268 -7.577 0.00 0.00 H+0 HETATM 89 H UNK 0 14.834 -6.895 -5.033 0.00 0.00 H+0 HETATM 90 H UNK 0 13.259 -8.520 -5.487 0.00 0.00 H+0 HETATM 91 H UNK 0 11.900 -6.601 -4.178 0.00 0.00 H+0 HETATM 92 H UNK 0 12.763 -7.717 -2.342 0.00 0.00 H+0 HETATM 93 H UNK 0 13.087 -6.468 0.725 0.00 0.00 H+0 HETATM 94 H UNK 0 11.282 -5.201 2.413 0.00 0.00 H+0 HETATM 95 H UNK 0 10.615 -7.632 0.843 0.00 0.00 H+0 HETATM 96 H UNK 0 11.013 -8.495 -1.100 0.00 0.00 H+0 HETATM 97 H UNK 0 10.233 -6.000 -1.677 0.00 0.00 H+0 HETATM 98 H UNK 0 8.090 -6.518 -1.119 0.00 0.00 H+0 HETATM 99 H UNK 0 1.928 0.240 1.688 0.00 0.00 H+0 HETATM 100 H UNK 0 0.187 1.328 -0.636 0.00 0.00 H+0 HETATM 101 H UNK 0 0.010 1.428 2.416 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.732 2.515 0.093 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.071 3.762 4.017 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.012 2.250 4.013 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.267 2.212 3.855 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.623 3.684 0.506 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.394 4.161 3.429 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.608 4.935 0.683 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.018 5.009 4.487 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.691 6.623 4.282 0.00 0.00 H+0 HETATM 111 H UNK 0 -7.744 5.189 4.228 0.00 0.00 H+0 HETATM 112 H UNK 0 -10.014 6.760 0.953 0.00 0.00 H+0 HETATM 113 H UNK 0 -12.216 7.616 1.382 0.00 0.00 H+0 HETATM 114 H UNK 0 -12.489 8.961 4.128 0.00 0.00 H+0 HETATM 115 H UNK 0 -13.772 8.860 2.911 0.00 0.00 H+0 HETATM 116 H UNK 0 -11.477 6.734 4.715 0.00 0.00 H+0 HETATM 117 H UNK 0 -11.222 7.126 7.094 0.00 0.00 H+0 HETATM 118 H UNK 0 -12.660 8.883 8.108 0.00 0.00 H+0 HETATM 119 H UNK 0 -12.212 7.625 9.288 0.00 0.00 H+0 HETATM 120 H UNK 0 -14.415 8.247 9.345 0.00 0.00 H+0 HETATM 121 H UNK 0 -13.582 5.263 7.786 0.00 0.00 H+0 HETATM 122 H UNK 0 -11.867 4.047 8.661 0.00 0.00 H+0 HETATM 123 H UNK 0 -11.095 4.593 6.135 0.00 0.00 H+0 HETATM 124 H UNK 0 -12.497 2.798 5.662 0.00 0.00 H+0 HETATM 125 H UNK 0 -13.977 4.982 5.148 0.00 0.00 H+0 HETATM 126 H UNK 0 -12.866 4.816 3.144 0.00 0.00 H+0 HETATM 127 H UNK 0 -11.158 10.347 2.367 0.00 0.00 H+0 HETATM 128 H UNK 0 -12.349 11.044 0.506 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.845 9.027 -0.378 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.271 10.722 -0.500 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.666 9.432 1.741 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.026 7.740 -0.197 0.00 0.00 H+0 CONECT 1 2 69 70 71 CONECT 2 3 33 1 CONECT 3 4 2 72 CONECT 4 5 3 73 CONECT 5 6 4 74 CONECT 6 8 5 7 CONECT 7 6 75 76 77 CONECT 8 6 10 9 CONECT 9 8 CONECT 10 8 11 CONECT 11 31 12 10 78 CONECT 12 11 13 CONECT 13 12 27 14 79 CONECT 14 15 13 80 81 CONECT 15 14 16 CONECT 16 25 17 15 82 CONECT 17 16 18 CONECT 18 17 21 19 83 CONECT 19 20 18 84 85 CONECT 20 19 86 CONECT 21 18 23 22 87 CONECT 22 21 88 CONECT 23 25 21 24 89 CONECT 24 23 90 CONECT 25 23 16 26 91 CONECT 26 25 92 CONECT 27 13 29 28 93 CONECT 28 27 94 CONECT 29 31 27 30 95 CONECT 30 29 96 CONECT 31 32 29 11 97 CONECT 32 31 98 CONECT 33 2 34 99 CONECT 34 33 35 100 CONECT 35 34 36 101 CONECT 36 35 37 102 CONECT 37 36 39 38 CONECT 38 37 103 104 105 CONECT 39 37 40 106 CONECT 40 39 41 107 CONECT 41 40 42 108 CONECT 42 41 44 43 CONECT 43 42 109 110 111 CONECT 44 42 46 45 CONECT 45 44 CONECT 46 47 44 CONECT 47 67 48 46 112 CONECT 48 47 49 CONECT 49 48 63 50 113 CONECT 50 51 49 114 115 CONECT 51 50 52 CONECT 52 61 53 51 116 CONECT 53 52 54 CONECT 54 53 57 55 117 CONECT 55 56 54 118 119 CONECT 56 55 120 CONECT 57 54 59 58 121 CONECT 58 57 122 CONECT 59 61 57 60 123 CONECT 60 59 124 CONECT 61 62 59 52 125 CONECT 62 61 126 CONECT 63 49 65 64 127 CONECT 64 63 128 CONECT 65 67 63 66 129 CONECT 66 65 130 CONECT 67 65 47 68 131 CONECT 68 67 132 CONECT 69 1 CONECT 70 1 CONECT 71 1 CONECT 72 3 CONECT 73 4 CONECT 74 5 CONECT 75 7 CONECT 76 7 CONECT 77 7 CONECT 78 11 CONECT 79 13 CONECT 80 14 CONECT 81 14 CONECT 82 16 CONECT 83 18 CONECT 84 19 CONECT 85 19 CONECT 86 20 CONECT 87 21 CONECT 88 22 CONECT 89 23 CONECT 90 24 CONECT 91 25 CONECT 92 26 CONECT 93 27 CONECT 94 28 CONECT 95 29 CONECT 96 30 CONECT 97 31 CONECT 98 32 CONECT 99 33 CONECT 100 34 CONECT 101 35 CONECT 102 36 CONECT 103 38 CONECT 104 38 CONECT 105 38 CONECT 106 39 CONECT 107 40 CONECT 108 41 CONECT 109 43 CONECT 110 43 CONECT 111 43 CONECT 112 47 CONECT 113 49 CONECT 114 50 CONECT 115 50 CONECT 116 52 CONECT 117 54 CONECT 118 55 CONECT 119 55 CONECT 120 56 CONECT 121 57 CONECT 122 58 CONECT 123 59 CONECT 124 60 CONECT 125 61 CONECT 126 62 CONECT 127 63 CONECT 128 64 CONECT 129 65 CONECT 130 66 CONECT 131 67 CONECT 132 68 MASTER 0 0 0 0 0 0 0 0 132 0 270 0 END SMILES for NP0024939 (crocin)[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(OC(=O)C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0024939 (crocin)InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33+,34-,35-,36+,37-,38+,41-,42+,43+,44- 3D Structure for NP0024939 (crocin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C44H64O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 976.9720 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 976.37875 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (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 (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (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 (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(OC(=O)C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33+,34-,35-,36+,37-,38+,41-,42+,43+,44- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SEBIKDIMAPSUBY-NUEBZELJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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