Showing NP-Card for [(1s,5r,9r,10r,13s,17r,18s,22r,26r,27r,30s,34r)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontan-9-yl]acetic acid (NP0265110)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-09-08 08:58:33 UTC | |||||||||||||||
Updated at | 2022-09-08 08:58:33 UTC | |||||||||||||||
NP-MRD ID | NP0265110 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | [(1s,5r,9r,10r,13s,17r,18s,22r,26r,27r,30s,34r)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontan-9-yl]acetic acid | |||||||||||||||
Description | [(1s,5r,9r,10r,13s,17r,18s,22r,26r,27r,30s,34r)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontan-9-yl]acetic acid is found in Cryptoporus volvatus. | |||||||||||||||
Structure | MOL for NP0265110 ([(1s,5r,9r,10r,13s,17r,18s,22r,26r,27r,30s,34r)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontan-9-yl]acetic acid)Mrv1652309082210582D 58 62 0 0 1 0 999 V2000 10.1697 -0.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5755 0.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1563 1.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5620 1.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3870 1.8566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8062 1.1461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2254 0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6312 1.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0369 1.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6177 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7928 2.5750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2486 3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4788 3.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9625 3.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2859 4.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6568 5.1903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5037 4.7157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6520 5.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4290 5.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5773 6.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0577 5.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 4.7470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5929 5.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2603 6.0525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8392 5.9029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7528 6.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8795 4.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1690 4.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5650 3.3010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3900 3.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7957 4.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8091 2.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4034 1.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5784 1.8722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1592 2.5827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7400 3.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9285 1.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3477 1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1727 1.1538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7168 0.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4867 0.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0029 -0.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6795 -0.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 -1.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4617 -0.9869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3134 -1.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5365 -2.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3882 -2.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9078 -1.5416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2861 -1.0182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3725 -1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7051 -2.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1262 -2.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2126 -2.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0860 -0.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7964 -0.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4004 0.4278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 6 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 35 36 1 1 0 0 0 35 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 34 40 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 1 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 46 51 1 0 0 0 0 51 52 1 1 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 2 1 6 0 0 0 6 58 1 0 0 0 0 M END 3D MOL for NP0265110 ([(1s,5r,9r,10r,13s,17r,18s,22r,26r,27r,30s,34r)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontan-9-yl]acetic acid)RDKit 3D 122126 0 0 0 0 0 0 0 0999 V2000 6.9467 -0.2434 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -0.7826 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4512 -2.1206 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4271 -2.8330 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2034 -2.0235 -0.4293 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3240 -0.5574 -0.0488 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2688 -0.3034 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 0.1068 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9635 -0.2675 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 -1.7153 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9267 -2.6341 0.0262 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9642 -3.2866 1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 -3.7883 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 -4.2970 -0.8017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -4.9500 -0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -6.0341 0.1354 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -4.6921 -1.0642 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0171 -4.4812 -2.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2503 -4.2800 -3.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3971 -4.4342 -2.8277 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1295 -3.8970 -4.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6072 -3.5412 -0.2144 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5750 -4.0644 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 -4.3587 1.8067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 -4.2364 1.8669 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9105 -4.7151 3.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 -3.0235 -0.4323 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 -1.7858 -1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3176 -0.5916 -0.2862 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3292 -0.8116 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2659 -1.4655 1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1825 -0.2778 2.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 0.2981 1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 1.3430 0.2585 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7519 0.7055 -0.7682 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1090 0.4267 -2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 1.7935 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 2.9803 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 3.6476 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2331 2.5999 -0.1181 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7448 2.8647 -1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 2.9844 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 3.9703 0.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 3.9966 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 4.2194 -1.2083 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 3.7875 1.0100 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3168 5.1002 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 5.5919 2.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 6.2432 1.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 5.3149 3.7171 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 3.3632 0.4084 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7732 4.0812 -0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 3.4705 -1.9508 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 5.4636 -0.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 6.2525 -2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 2.0188 0.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 1.4709 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 0.0089 -0.5231 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1592 0.7436 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7264 -0.8160 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3826 -2.7247 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1714 -2.1389 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2698 -3.8124 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -3.0682 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 -1.9750 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -1.1285 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2638 0.0605 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 0.5185 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 -0.4462 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 1.1394 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1422 0.2295 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 0.1460 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 -1.9379 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 -1.9805 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 -3.4754 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2802 -2.7632 2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 -4.3241 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 -4.5186 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 -3.3166 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 -5.5346 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 -3.7321 -2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -5.4454 -2.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 -4.5476 -5.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 -2.7374 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 -5.4114 3.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0357 -3.8699 3.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 -5.2771 3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5927 -1.9733 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -1.6518 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4463 -0.5037 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7966 -1.3588 3.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0679 -2.0254 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 0.5375 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 -1.0473 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 -0.5342 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 0.6134 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 1.6770 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8018 -0.3242 -2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 0.0604 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1726 1.2532 -2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7413 2.1658 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7792 1.3207 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2695 2.8492 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 3.7632 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2138 4.5235 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 3.9725 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5603 3.3002 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 2.1485 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 3.7988 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4451 3.3023 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4336 2.0801 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 3.0454 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 5.8633 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 5.0146 2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 6.0140 4.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2578 3.7241 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 7.2723 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 6.4094 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6519 5.8855 -2.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3024 1.9757 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 1.4714 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 -0.0907 -1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 55 54 1 0 54 52 1 0 52 53 2 0 52 51 1 0 51 56 1 0 56 57 1 0 57 58 1 0 58 2 1 0 2 1 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 11 1 0 11 12 1 1 11 10 1 0 10 9 1 0 9 8 1 0 8 6 1 0 6 7 1 1 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 21 1 0 19 20 2 0 17 22 1 0 22 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 3 30 32 1 0 32 33 1 0 33 34 1 0 34 40 1 0 40 41 1 6 40 39 1 0 39 38 1 0 38 37 1 0 37 35 1 0 35 36 1 6 40 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 50 1 0 48 49 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 46 51 1 0 6 58 1 0 35 29 1 0 6 5 1 0 35 34 1 0 55117 1 0 55118 1 0 55119 1 0 51116 1 1 57120 1 0 57121 1 0 58122 1 6 1 59 1 0 1 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 6 12 75 1 0 12 76 1 0 12 77 1 0 10 73 1 0 10 74 1 0 9 71 1 0 9 72 1 0 8 69 1 0 8 70 1 0 7 66 1 0 7 67 1 0 7 68 1 0 13 78 1 0 13 79 1 0 17 80 1 6 18 81 1 0 18 82 1 0 21 83 1 0 22 84 1 1 28 88 1 0 28 89 1 0 29 90 1 6 31 91 1 0 31 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 1 41107 1 0 41108 1 0 41109 1 0 39105 1 0 39106 1 0 38103 1 0 38104 1 0 37101 1 0 37102 1 0 36 98 1 0 36 99 1 0 36100 1 0 42110 1 0 42111 1 0 46112 1 1 47113 1 0 47114 1 0 50115 1 0 26 85 1 0 26 86 1 0 26 87 1 0 M END 3D SDF for NP0265110 ([(1s,5r,9r,10r,13s,17r,18s,22r,26r,27r,30s,34r)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontan-9-yl]acetic acid)Mrv1652309082210582D 58 62 0 0 1 0 999 V2000 10.1697 -0.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5755 0.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1563 1.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5620 1.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3870 1.8566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8062 1.1461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2254 0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6312 1.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0369 1.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6177 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7928 2.5750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2486 3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4788 3.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9625 3.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2859 4.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6568 5.1903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5037 4.7157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6520 5.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4290 5.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5773 6.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0577 5.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 4.7470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5929 5.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2603 6.0525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8392 5.9029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7528 6.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8795 4.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1690 4.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5650 3.3010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3900 3.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7957 4.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8091 2.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4034 1.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5784 1.8722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1592 2.5827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7400 3.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9285 1.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3477 1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1727 1.1538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7168 0.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4867 0.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0029 -0.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6795 -0.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 -1.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4617 -0.9869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3134 -1.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5365 -2.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3882 -2.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9078 -1.5416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2861 -1.0182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3725 -1.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7051 -2.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1262 -2.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2126 -2.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0860 -0.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7964 -0.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4004 0.4278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 6 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 29 35 1 0 0 0 0 35 36 1 1 0 0 0 35 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 34 40 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 1 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 46 51 1 0 0 0 0 51 52 1 1 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 51 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 2 1 6 0 0 0 6 58 1 0 0 0 0 M END > <DATABASE_ID> NP0265110 > <DATABASE_NAME> NP-MRD > <SMILES> COC(=O)[C@@H]1OC[C@H]2C(=C)CC[C@H]3[C@@](C)(CCC[C@]23C)COC(=O)[C@H](CC(O)=O)[C@@H](OC[C@H]2C(=C)CC[C@H]3[C@@](C)(CCC[C@]23C)COC(=O)[C@@H]1CC(O)=O)C(=O)OC > <INCHI_IDENTIFIER> InChI=1S/C44H64O14/c1-25-11-13-31-41(3)15-9-17-43(31,5)29(25)21-55-35(39(51)53-7)27(19-33(45)46)37(49)58-24-42(4)16-10-18-44(6)30(26(2)12-14-32(42)44)22-56-36(40(52)54-8)28(20-34(47)48)38(50)57-23-41/h27-32,35-36H,1-2,9-24H2,3-8H3,(H,45,46)(H,47,48)/t27-,28-,29+,30+,31+,32+,35-,36-,41+,42+,43-,44-/m1/s1 > <INCHI_KEY> OXFMLGZWGZNFCM-ZHCQUXASSA-N > <FORMULA> C44H64O14 > <MOLECULAR_WEIGHT> 816.982 > <EXACT_MASS> 816.429606741 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 122 > <JCHEM_AVERAGE_POLARIZABILITY> 86.23075769306895 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(1S,5R,9R,10R,13S,17R,18S,22R,26R,27R,30S,34R)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0^{5,34}.0^{13,18}.0^{17,22}]tetratriacontan-9-yl]acetic acid > <JCHEM_LOGP> 5.333223576 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 4.460939153912462 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.858879166163839 > <JCHEM_PKA_STRONGEST_BASIC> -3.9240722879969376 > <JCHEM_POLAR_SURFACE_AREA> 198.26 > <JCHEM_REFRACTIVITY> 207.17160000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> [(1S,5R,9R,10R,13S,17R,18S,22R,26R,27R,30S,34R)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0^{5,34}.0^{13,18}.0^{17,22}]tetratriacontan-9-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0265110 ([(1s,5r,9r,10r,13s,17r,18s,22r,26r,27r,30s,34r)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontan-9-yl]acetic acid)PDB for NP0265110 ([(1s,5r,9r,10r,13s,17r,18s,22r,26r,27r,30s,34r)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontan-9-yl]acetic acid)HEADER PROTEIN 08-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 08-SEP-22 0 HETATM 1 C UNK 0 18.983 -0.557 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 19.741 0.784 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 18.958 2.110 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 19.716 3.451 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 21.256 3.466 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 22.038 2.139 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 22.821 0.813 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 23.578 2.154 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 24.336 3.495 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 23.553 4.821 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 22.013 4.807 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 22.864 6.090 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 21.427 6.231 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 20.463 7.432 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 19.200 8.313 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 19.893 9.689 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 17.740 8.803 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 18.017 10.318 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 19.467 10.835 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 19.744 12.350 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 20.641 9.838 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 16.201 8.861 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 16.040 10.393 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 17.286 11.298 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 14.633 11.019 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 14.472 12.550 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 14.708 8.483 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 13.382 7.701 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.255 6.162 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 13.795 6.176 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 14.552 7.517 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 14.577 4.850 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 13.820 3.509 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 12.280 3.495 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 11.497 4.821 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 10.715 6.147 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 9.957 4.807 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 9.200 3.466 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 9.982 2.139 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 11.522 2.154 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 10.671 0.870 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 12.108 0.730 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 13.072 -0.472 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 14.335 -1.353 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 13.643 -2.728 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 15.795 -1.842 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 15.518 -3.357 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 14.068 -3.875 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 13.791 -5.390 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 12.894 -2.878 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 17.334 -1.901 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 17.495 -3.432 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 16.250 -4.338 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 18.902 -4.058 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 19.063 -5.590 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 18.827 -1.523 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 20.153 -0.740 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 21.281 0.798 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 58 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 11 CONECT 6 5 7 8 58 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 5 12 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 CONECT 22 17 23 27 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 CONECT 27 22 28 CONECT 28 27 29 CONECT 29 28 30 35 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 CONECT 34 33 35 40 CONECT 35 34 29 36 37 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 34 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 51 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 CONECT 51 46 52 56 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 CONECT 55 54 CONECT 56 51 57 CONECT 57 56 58 CONECT 58 57 2 6 MASTER 0 0 0 0 0 0 0 0 58 0 124 0 END 3D PDB for NP0265110 ([(1s,5r,9r,10r,13s,17r,18s,22r,26r,27r,30s,34r)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontan-9-yl]acetic acid)SMILES for NP0265110 ([(1s,5r,9r,10r,13s,17r,18s,22r,26r,27r,30s,34r)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontan-9-yl]acetic acid)COC(=O)[C@@H]1OC[C@H]2C(=C)CC[C@H]3[C@@](C)(CCC[C@]23C)COC(=O)[C@H](CC(O)=O)[C@@H](OC[C@H]2C(=C)CC[C@H]3[C@@](C)(CCC[C@]23C)COC(=O)[C@@H]1CC(O)=O)C(=O)OC INCHI for NP0265110 ([(1s,5r,9r,10r,13s,17r,18s,22r,26r,27r,30s,34r)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontan-9-yl]acetic acid)InChI=1S/C44H64O14/c1-25-11-13-31-41(3)15-9-17-43(31,5)29(25)21-55-35(39(51)53-7)27(19-33(45)46)37(49)58-24-42(4)16-10-18-44(6)30(26(2)12-14-32(42)44)22-56-36(40(52)54-8)28(20-34(47)48)38(50)57-23-41/h27-32,35-36H,1-2,9-24H2,3-8H3,(H,45,46)(H,47,48)/t27-,28-,29+,30+,31+,32+,35-,36-,41+,42+,43-,44-/m1/s1 Structure for NP0265110 ([(1s,5r,9r,10r,13s,17r,18s,22r,26r,27r,30s,34r)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontan-9-yl]acetic acid)3D Structure for NP0265110 ([(1s,5r,9r,10r,13s,17r,18s,22r,26r,27r,30s,34r)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.0⁵,³⁴.0¹³,¹⁸.0¹⁷,²²]tetratriacontan-9-yl]acetic acid) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C44H64O14 | |||||||||||||||
Average Mass | 816.9820 Da | |||||||||||||||
Monoisotopic Mass | 816.42961 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | COC(=O)[C@@H]1OC[C@H]2C(=C)CC[C@H]3[C@@](C)(CCC[C@]23C)COC(=O)[C@H](CC(O)=O)[C@@H](OC[C@H]2C(=C)CC[C@H]3[C@@](C)(CCC[C@]23C)COC(=O)[C@@H]1CC(O)=O)C(=O)OC | |||||||||||||||
InChI Identifier | InChI=1S/C44H64O14/c1-25-11-13-31-41(3)15-9-17-43(31,5)29(25)21-55-35(39(51)53-7)27(19-33(45)46)37(49)58-24-42(4)16-10-18-44(6)30(26(2)12-14-32(42)44)22-56-36(40(52)54-8)28(20-34(47)48)38(50)57-23-41/h27-32,35-36H,1-2,9-24H2,3-8H3,(H,45,46)(H,47,48)/t27-,28-,29+,30+,31+,32+,35-,36-,41+,42+,43-,44-/m1/s1 | |||||||||||||||
InChI Key | OXFMLGZWGZNFCM-ZHCQUXASSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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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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