Showing NP-Card for (3e,5e,7r,8r,9s,11e,13e,15s)-16-[(2s,3r,4s)-4-[(2s,4s,5r,6s)-2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (NP0254520)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-09-07 18:43:00 UTC | |||||||||||||||
Updated at | 2022-09-07 18:43:01 UTC | |||||||||||||||
NP-MRD ID | NP0254520 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | (3e,5e,7r,8r,9s,11e,13e,15s)-16-[(2s,3r,4s)-4-[(2s,4s,5r,6s)-2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0254520 ((3e,5e,7r,8r,9s,11e,13e,15s)-16-[(2s,3r,4s)-4-[(2s,4s,5r,6s)-2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)Mrv1652309072220432D 44 45 0 0 1 0 999 V2000 9.9922 8.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4619 7.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7441 6.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5565 6.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8387 5.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3084 5.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6512 5.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9333 5.0181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7458 4.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4030 4.3862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2155 4.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6852 3.6109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4977 3.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1549 2.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3424 3.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8121 2.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0603 3.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2478 4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9656 4.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1532 4.9592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6229 4.3272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 3.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8710 5.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0585 5.8777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7764 6.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 5.2457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8104 4.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 5.3890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4336 6.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 4.7570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6552 5.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8999 4.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8999 3.5195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6144 3.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 3.1070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1855 2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 3.5195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7565 3.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 3.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 4.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4013 6.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2138 6.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4959 5.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 28 29 1 1 0 0 0 30 28 1 6 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 6 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 37 41 1 0 0 0 0 30 41 1 0 0 0 0 23 42 1 0 0 0 0 42 43 1 0 0 0 0 3 43 1 0 0 0 0 43 44 2 0 0 0 0 M END 3D MOL for NP0254520 ((3e,5e,7r,8r,9s,11e,13e,15s)-16-[(2s,3r,4s)-4-[(2s,4s,5r,6s)-2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)RDKit 3D 102103 0 0 0 0 0 0 0 0999 V2000 -0.2059 3.5102 -4.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 2.8187 -3.4977 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 2.2076 -2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 2.9827 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 2.8809 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1815 3.4968 0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3357 2.3523 1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6071 1.6946 0.7471 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7804 2.3700 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 1.3330 -0.6720 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0996 2.5207 -1.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1945 0.5585 -0.8333 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2892 1.4768 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9652 -0.4639 -1.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1512 -1.8586 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 -2.0822 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3590 -2.8775 -1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0784 -2.9982 -2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8742 -2.7261 -1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 -2.1891 -0.5264 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6577 -1.6592 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1938 -2.1572 1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 -1.2274 -0.7572 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4801 -0.8957 0.3967 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3067 -0.3081 1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 -1.8921 0.8968 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7748 -3.0723 1.3187 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6218 -2.2829 0.1426 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3044 -3.3469 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 -1.2095 -0.0666 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1653 -0.1046 -0.7879 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8651 -1.7989 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1589 -1.5874 -0.0181 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3885 -2.7073 0.8169 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2746 -0.3551 0.8225 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3646 0.5435 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9574 0.3161 0.9081 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8549 1.4911 1.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3866 1.9489 1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1640 1.1865 3.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.6469 1.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 -0.2502 -1.6242 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 0.8789 -2.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 0.8926 -3.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 4.3215 -3.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 4.0429 -4.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 2.8750 -4.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 4.0409 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 3.6499 2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 2.8552 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 4.4829 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 2.4002 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 0.6945 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6366 1.6848 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0450 3.3452 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5144 2.3594 2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 0.7407 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3251 3.2315 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4470 0.1013 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2148 1.6976 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2746 2.4592 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2562 1.0002 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9926 -0.2896 -2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7250 -0.2264 -2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7114 -3.1458 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2703 -1.4734 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2830 -1.9811 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7531 -3.8723 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 -3.4245 -3.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 -2.8655 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 -3.0502 0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1433 -1.6151 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 -3.2483 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 -2.0120 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 -1.9498 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 0.0118 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -0.9960 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 -0.1494 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 0.6990 1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 -1.4861 1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4574 -3.0457 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 -2.8509 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 -4.0162 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 -2.8567 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 -4.0007 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 -0.2460 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 -2.8540 -0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9737 -1.2731 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0324 -1.5947 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3161 -2.9771 0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5787 -0.6539 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7650 0.0648 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2187 0.6288 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9143 1.4903 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7227 0.7273 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4463 2.3144 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 0.9948 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 2.5856 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2979 2.3606 0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 0.1326 3.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0529 1.8049 3.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3256 1.5935 3.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 22 21 1 0 21 20 1 0 20 19 1 0 19 18 2 0 18 17 1 0 17 15 2 0 15 16 1 0 15 14 1 0 14 12 1 0 12 13 1 0 12 10 1 0 10 11 1 0 10 8 1 0 8 9 1 0 8 7 1 0 7 5 2 0 5 6 1 0 5 4 1 0 4 3 2 0 3 2 1 0 2 1 1 0 3 43 1 0 43 44 2 0 43 42 1 0 42 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 6 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 41 1 0 37 38 1 0 38 39 1 0 38 40 1 0 23 20 1 0 41 30 1 0 22 72 1 0 22 73 1 0 22 74 1 0 20 71 1 1 19 70 1 0 18 69 1 0 17 68 1 0 16 65 1 0 16 66 1 0 16 67 1 0 14 63 1 0 14 64 1 0 12 59 1 1 13 60 1 0 13 61 1 0 13 62 1 0 10 57 1 6 11 58 1 0 8 53 1 1 9 54 1 0 9 55 1 0 9 56 1 0 7 52 1 0 6 49 1 0 6 50 1 0 6 51 1 0 4 48 1 0 1 45 1 0 1 46 1 0 1 47 1 0 23 75 1 6 24 76 1 6 25 77 1 0 25 78 1 0 25 79 1 0 26 80 1 1 27 81 1 0 28 82 1 6 29 83 1 0 29 84 1 0 29 85 1 0 31 86 1 0 32 87 1 0 32 88 1 0 33 89 1 6 34 90 1 0 35 91 1 1 36 92 1 0 36 93 1 0 36 94 1 0 37 95 1 6 38 96 1 0 39 97 1 0 39 98 1 0 39 99 1 0 40100 1 0 40101 1 0 40102 1 0 M END 3D SDF for NP0254520 ((3e,5e,7r,8r,9s,11e,13e,15s)-16-[(2s,3r,4s)-4-[(2s,4s,5r,6s)-2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)Mrv1652309072220432D 44 45 0 0 1 0 999 V2000 9.9922 8.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4619 7.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7441 6.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5565 6.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8387 5.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3084 5.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6512 5.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9333 5.0181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7458 4.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4030 4.3862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2155 4.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6852 3.6109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4977 3.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1549 2.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3424 3.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8121 2.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0603 3.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2478 4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9656 4.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1532 4.9592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6229 4.3272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 3.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8710 5.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0585 5.8777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7764 6.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 5.2457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8104 4.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 5.3890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4336 6.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 4.7570 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6552 5.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8999 4.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8999 3.5195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6144 3.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 3.1070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1855 2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 3.5195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7565 3.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 3.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 4.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4013 6.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2138 6.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4959 5.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 28 29 1 1 0 0 0 30 28 1 6 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 6 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 37 41 1 0 0 0 0 30 41 1 0 0 0 0 23 42 1 0 0 0 0 42 43 1 0 0 0 0 3 43 1 0 0 0 0 43 44 2 0 0 0 0 M END > <DATABASE_ID> NP0254520 > <DATABASE_NAME> NP-MRD > <SMILES> CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@@H](O)[C@H](C)\C=C(/C)\C=C(OC)/C(=O)OC1[C@@H](C)[C@@H](O)[C@H](C)[C@]1(O)C[C@H](O)[C@@H](C)[C@@H](O1)C(C)C > <INCHI_IDENTIFIER> InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17+/t22-,23+,24+,25-,26-,27-,28-,30+,31+,32-,33?,35-/m0/s1 > <INCHI_KEY> XDHNQDDQEHDUTM-AEHNRLAESA-N > <FORMULA> C35H58O9 > <MOLECULAR_WEIGHT> 622.84 > <EXACT_MASS> 622.408083448 > <ALOGPS_LOGP> 3.89 > <ALOGPS_LOGS> -4.60 > <ALOGPS_SOLUBILITY> 1.55e-02 g/l $$$$ 3D-SDF for NP0254520 ((3e,5e,7r,8r,9s,11e,13e,15s)-16-[(2s,3r,4s)-4-[(2s,4s,5r,6s)-2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)PDB for NP0254520 ((3e,5e,7r,8r,9s,11e,13e,15s)-16-[(2s,3r,4s)-4-[(2s,4s,5r,6s)-2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)HEADER PROTEIN 07-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-SEP-22 0 HETATM 1 C UNK 0 18.652 15.423 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 17.662 14.243 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 18.189 12.796 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 19.706 12.529 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 20.232 11.082 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 19.242 9.902 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 21.749 10.814 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 22.276 9.367 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 23.792 9.100 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 21.286 8.187 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 22.802 7.920 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 21.812 6.740 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 23.329 6.473 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 20.822 5.561 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 19.306 5.828 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 18.316 4.648 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 18.779 7.275 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 17.263 7.543 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 16.736 8.990 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 15.219 9.257 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 14.229 8.077 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 14.756 6.630 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 14.693 10.704 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 13.176 10.972 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 12.649 12.419 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 12.186 9.792 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 12.713 8.345 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 10.669 10.059 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 10.143 11.507 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 9.680 8.880 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 8.690 10.059 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 11.013 8.110 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 11.013 6.570 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 12.347 5.800 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 9.680 5.800 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 9.680 4.260 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 8.346 6.570 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 7.012 5.800 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 5.679 6.570 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 7.012 4.260 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 8.346 8.110 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 15.682 11.884 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 17.199 11.617 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 17.726 10.169 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 43 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 12 CONECT 11 10 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 23 CONECT 21 20 22 CONECT 22 21 CONECT 23 20 24 42 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 32 41 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 37 CONECT 36 35 CONECT 37 35 38 41 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 CONECT 41 37 30 CONECT 42 23 43 CONECT 43 42 3 44 CONECT 44 43 MASTER 0 0 0 0 0 0 0 0 44 0 90 0 END 3D PDB for NP0254520 ((3e,5e,7r,8r,9s,11e,13e,15s)-16-[(2s,3r,4s)-4-[(2s,4s,5r,6s)-2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)SMILES for NP0254520 ((3e,5e,7r,8r,9s,11e,13e,15s)-16-[(2s,3r,4s)-4-[(2s,4s,5r,6s)-2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@@H](O)[C@H](C)\C=C(/C)\C=C(OC)/C(=O)OC1[C@@H](C)[C@@H](O)[C@H](C)[C@]1(O)C[C@H](O)[C@@H](C)[C@@H](O1)C(C)C INCHI for NP0254520 ((3e,5e,7r,8r,9s,11e,13e,15s)-16-[(2s,3r,4s)-4-[(2s,4s,5r,6s)-2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17+/t22-,23+,24+,25-,26-,27-,28-,30+,31+,32-,33?,35-/m0/s1 Structure for NP0254520 ((3e,5e,7r,8r,9s,11e,13e,15s)-16-[(2s,3r,4s)-4-[(2s,4s,5r,6s)-2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)3D Structure for NP0254520 ((3e,5e,7r,8r,9s,11e,13e,15s)-16-[(2s,3r,4s)-4-[(2s,4s,5r,6s)-2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C35H58O9 | |||||||||||||||
Average Mass | 622.8400 Da | |||||||||||||||
Monoisotopic Mass | 622.40808 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@@H](O)[C@H](C)\C=C(/C)\C=C(OC)/C(=O)OC1[C@@H](C)[C@@H](O)[C@H](C)[C@]1(O)C[C@H](O)[C@@H](C)[C@@H](O1)C(C)C | |||||||||||||||
InChI Identifier | InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17+/t22-,23+,24+,25-,26-,27-,28-,30+,31+,32-,33?,35-/m0/s1 | |||||||||||||||
InChI Key | XDHNQDDQEHDUTM-AEHNRLAESA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
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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