Showing metabocard for Larotaxel (HMDB0253984)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Detected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-11 12:53:59 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-26 23:07:39 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0253984 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Larotaxel | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Larotaxel belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review a significant number of articles have been published on Larotaxel. This compound has been identified in human blood as reported by (PMID: 31557052 ). Larotaxel is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Larotaxel is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0253984 (Larotaxel)Mrv1652309112114542D 60 66 0 0 0 0 999 V2000 6.5039 0.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7669 0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0665 0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 -0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6834 -0.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 -1.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -0.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 -0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 1.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6309 0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8174 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 2.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1999 1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2343 0.9113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8966 2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6276 1.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6620 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3930 0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4273 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7307 -0.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9996 -0.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9653 0.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3243 2.2370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0553 1.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0897 1.0303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7520 2.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4830 1.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2140 1.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8654 2.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1006 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8622 3.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 2.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 2.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 2.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 2.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 3.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 3.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 4.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 5.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 5.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 4.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 1.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 1.3082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 1.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 2.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 2.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8076 3.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 -1.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7635 -1.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1692 -0.3790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 -1.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 25 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 24 40 1 0 0 0 0 15 41 1 0 0 0 0 14 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 12 51 1 0 0 0 0 51 52 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 4 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 M END 3D MOL for HMDB0253984 (Larotaxel)HMDB0253984 RDKit 3D Larotaxel 113119 0 0 0 0 0 0 0 0999 V2000 -2.0123 -6.8123 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -5.7020 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -5.9791 1.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 -4.3862 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 -3.2776 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 -2.4738 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9055 -2.6987 -0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5206 -1.4835 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3191 -2.1009 2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9789 -1.6598 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8379 -0.4658 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3411 0.6859 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3668 1.9228 0.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0562 2.1134 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8747 0.6957 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6076 0.1990 -1.3573 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0339 0.6760 -2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6093 -0.0416 -3.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7555 1.6870 -2.5772 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 -0.0817 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6245 0.2271 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5524 1.6271 0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 2.2734 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 1.6135 -1.7686 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 3.7207 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 4.3483 -1.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 5.7466 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 6.5255 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4099 5.8986 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4478 4.5220 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5811 0.0578 1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7493 0.9651 2.7013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2358 0.3024 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 -0.7336 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 -0.8825 -0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 -0.5996 -1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -0.1526 -2.3588 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 -0.7902 -1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 -0.3101 -3.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 0.0043 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 -0.1026 -1.1622 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4126 1.1086 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8744 2.2318 -1.1812 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7501 1.0981 -1.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5485 2.2269 -1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6552 3.0901 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9349 1.9034 -2.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8872 3.1101 -2.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 -0.6579 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 0.0075 1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2297 -0.5718 2.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7613 -1.8115 3.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4597 -2.4813 2.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6329 -1.8896 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 -2.0510 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2799 -3.1528 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 -2.2580 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 -1.3161 2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 -1.6037 3.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 -1.4815 2.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 -7.3290 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 -7.6078 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 -6.4419 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8962 -3.7094 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2295 -3.1597 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3371 -1.4774 2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3463 -2.4788 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9197 -0.0981 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8816 -0.7563 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9290 0.7286 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 2.5702 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0493 2.8632 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8341 -1.1371 -3.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1124 0.3745 -4.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 0.0422 -3.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 0.3760 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 -0.2525 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 3.7495 -2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 6.2103 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 7.6231 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5963 6.5001 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 4.0463 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 1.8435 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 0.3537 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 1.3092 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 -0.3564 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 -1.8459 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -0.9322 -3.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9642 1.0423 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1399 -1.0286 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6631 3.3798 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1187 4.0550 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3430 2.6886 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9465 1.0626 -3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4240 2.8056 -2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5877 1.5822 -1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6900 3.7457 -3.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3981 2.4462 -3.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1879 3.7878 -2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 0.9841 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -0.0006 3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 -2.2282 3.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 -3.4510 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1826 -2.4317 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 -4.0876 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -3.2993 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6754 -2.8689 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1124 -0.8014 3.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8444 -2.5903 3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 -1.5889 4.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0842 -2.3492 3.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 -0.6342 3.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 -1.8078 2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 15 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 21 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 45 48 1 0 40 49 1 0 49 50 2 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 2 0 34 55 1 0 55 56 1 0 55 57 2 0 57 58 1 0 58 59 1 0 58 60 1 0 57 5 1 0 10 8 1 0 15 12 1 0 30 25 1 0 58 31 1 0 20 8 1 0 54 49 1 0 1 61 1 0 1 62 1 0 1 63 1 0 5 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 14 71 1 0 14 72 1 0 18 73 1 0 18 74 1 0 18 75 1 0 20 76 1 0 21 77 1 0 26 78 1 0 27 79 1 0 28 80 1 0 29 81 1 0 30 82 1 0 32 83 1 0 33 84 1 0 33 85 1 0 34 86 1 0 38 87 1 0 39 88 1 0 40 89 1 0 41 90 1 0 46 91 1 0 46 92 1 0 46 93 1 0 47 94 1 0 47 95 1 0 47 96 1 0 48 97 1 0 48 98 1 0 48 99 1 0 50100 1 0 51101 1 0 52102 1 0 53103 1 0 54104 1 0 56105 1 0 56106 1 0 56107 1 0 59108 1 0 59109 1 0 59110 1 0 60111 1 0 60112 1 0 60113 1 0 M END 3D SDF for HMDB0253984 (Larotaxel)Mrv1652309112114542D 60 66 0 0 0 0 999 V2000 6.5039 0.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7669 0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0665 0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 -0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6834 -0.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 -1.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -0.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 -0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 1.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6309 0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8174 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 1.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4689 2.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1999 1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2343 0.9113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8966 2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6276 1.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6620 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3930 0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4273 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7307 -0.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9996 -0.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9653 0.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3243 2.2370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0553 1.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0897 1.0303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7520 2.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4830 1.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2140 1.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8654 2.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1006 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8622 3.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 2.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 2.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 2.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 2.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 3.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 3.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 4.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 5.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 5.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 4.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 1.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 1.3082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 1.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 2.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 2.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8076 3.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 -1.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7635 -1.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1692 -0.3790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 -1.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 26 31 1 0 0 0 0 25 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 24 40 1 0 0 0 0 15 41 1 0 0 0 0 14 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 12 51 1 0 0 0 0 51 52 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 4 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 M END > <DATABASE_ID> HMDB0253984 > <DATABASE_NAME> hmdb > <SMILES> CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)C3=CC=CC=C3)C3C4(CC4CC4OCC34OC(C)=O)C1=O)C2(C)C)OC(=O)C(O)C(NC(=O)OC(C)(C)C)C1=CC=CC=C1 > <INCHI_IDENTIFIER> InChI=1S/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53) > <INCHI_KEY> DXOJIXGRFSHVKA-UHFFFAOYSA-N > <FORMULA> C45H53NO14 > <MOLECULAR_WEIGHT> 831.912 > <EXACT_MASS> 831.346605391 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 113 > <JCHEM_AVERAGE_POLARIZABILITY> 85.77956806980458 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 4,13-bis(acetyloxy)-16-[(3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl)oxy]-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.0^{3,11}.0^{4,7}.0^{9,11}]octadec-14-en-2-yl benzoate > <ALOGPS_LOGP> 3.42 > <JCHEM_LOGP> 4.0402459670000015 > <ALOGPS_LOGS> -5.17 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.05642729593161 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.261530931244168 > <JCHEM_PKA_STRONGEST_BASIC> -3.5548025479915273 > <JCHEM_POLAR_SURFACE_AREA> 210.28999999999996 > <JCHEM_REFRACTIVITY> 209.7267 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.67e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 4,13-bis(acetyloxy)-16-({3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.0^{3,11}.0^{4,7}.0^{9,11}]octadec-14-en-2-yl benzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0253984 (Larotaxel)HMDB0253984 RDKit 3D Larotaxel 113119 0 0 0 0 0 0 0 0999 V2000 -2.0123 -6.8123 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -5.7020 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -5.9791 1.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 -4.3862 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 -3.2776 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 -2.4738 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9055 -2.6987 -0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5206 -1.4835 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3191 -2.1009 2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9789 -1.6598 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8379 -0.4658 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3411 0.6859 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3668 1.9228 0.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0562 2.1134 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8747 0.6957 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6076 0.1990 -1.3573 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0339 0.6760 -2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6093 -0.0416 -3.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7555 1.6870 -2.5772 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 -0.0817 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6245 0.2271 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5524 1.6271 0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 2.2734 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 1.6135 -1.7686 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 3.7207 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 4.3483 -1.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 5.7466 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 6.5255 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4099 5.8986 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4478 4.5220 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5811 0.0578 1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7493 0.9651 2.7013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2358 0.3024 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 -0.7336 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 -0.8825 -0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 -0.5996 -1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -0.1526 -2.3588 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 -0.7902 -1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 -0.3101 -3.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 0.0043 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 -0.1026 -1.1622 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4126 1.1086 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8744 2.2318 -1.1812 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7501 1.0981 -1.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5485 2.2269 -1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6552 3.0901 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9349 1.9034 -2.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8872 3.1101 -2.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 -0.6579 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4112 0.0075 1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2297 -0.5718 2.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7613 -1.8115 3.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4597 -2.4813 2.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6329 -1.8896 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 -2.0510 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2799 -3.1528 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 -2.2580 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 -1.3161 2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 -1.6037 3.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 -1.4815 2.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 -7.3290 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 -7.6078 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 -6.4419 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8962 -3.7094 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2295 -3.1597 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3371 -1.4774 2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3463 -2.4788 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9197 -0.0981 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8816 -0.7563 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9290 0.7286 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 2.5702 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0493 2.8632 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8341 -1.1371 -3.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1124 0.3745 -4.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 0.0422 -3.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 0.3760 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 -0.2525 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 3.7495 -2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 6.2103 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 7.6231 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5963 6.5001 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 4.0463 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 1.8435 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 0.3537 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 1.3092 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 -0.3564 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 -1.8459 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 -0.9322 -3.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9642 1.0423 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1399 -1.0286 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6631 3.3798 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1187 4.0550 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3430 2.6886 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9465 1.0626 -3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4240 2.8056 -2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5877 1.5822 -1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6900 3.7457 -3.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3981 2.4462 -3.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1879 3.7878 -2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 0.9841 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -0.0006 3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 -2.2282 3.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 -3.4510 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1826 -2.4317 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 -4.0876 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -3.2993 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6754 -2.8689 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1124 -0.8014 3.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8444 -2.5903 3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 -1.5889 4.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0842 -2.3492 3.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 -0.6342 3.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 -1.8078 2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 15 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 21 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 45 48 1 0 40 49 1 0 49 50 2 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 2 0 34 55 1 0 55 56 1 0 55 57 2 0 57 58 1 0 58 59 1 0 58 60 1 0 57 5 1 0 10 8 1 0 15 12 1 0 30 25 1 0 58 31 1 0 20 8 1 0 54 49 1 0 1 61 1 0 1 62 1 0 1 63 1 0 5 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 14 71 1 0 14 72 1 0 18 73 1 0 18 74 1 0 18 75 1 0 20 76 1 0 21 77 1 0 26 78 1 0 27 79 1 0 28 80 1 0 29 81 1 0 30 82 1 0 32 83 1 0 33 84 1 0 33 85 1 0 34 86 1 0 38 87 1 0 39 88 1 0 40 89 1 0 41 90 1 0 46 91 1 0 46 92 1 0 46 93 1 0 47 94 1 0 47 95 1 0 47 96 1 0 48 97 1 0 48 98 1 0 48 99 1 0 50100 1 0 51101 1 0 52102 1 0 53103 1 0 54104 1 0 56105 1 0 56106 1 0 56107 1 0 59108 1 0 59109 1 0 59110 1 0 60111 1 0 60112 1 0 60113 1 0 M END PDB for HMDB0253984 (Larotaxel)HEADER PROTEIN 11-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-21 0 HETATM 1 C UNK 0 12.141 0.827 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 10.765 1.519 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.458 0.535 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.436 -0.736 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.876 -1.007 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 6.582 -2.519 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 5.503 -0.156 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.419 -1.750 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.135 -0.975 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.725 -0.355 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.622 1.187 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 3.877 2.080 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.349 1.462 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.399 2.692 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 7.985 2.937 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 8.644 1.652 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 7.126 1.396 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 7.731 0.412 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 9.338 3.795 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.775 3.129 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 12.075 3.954 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 13.440 3.240 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 13.504 1.701 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 14.740 4.065 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 16.105 3.351 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 16.169 1.812 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 17.534 1.098 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 17.598 -0.440 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 16.297 -1.265 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 14.933 -0.551 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 14.869 0.987 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 17.405 4.176 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 18.770 3.462 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 18.834 1.923 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 20.070 4.287 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 21.435 3.573 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 22.800 2.859 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 22.149 4.938 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 20.721 2.208 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 14.676 5.603 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 7.444 4.379 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 5.649 4.037 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 6.438 5.359 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 7.978 5.336 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 5.688 6.704 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 4.148 6.727 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 3.398 8.072 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 4.188 9.394 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 5.728 9.371 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 6.478 8.026 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 2.984 3.335 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 1.729 2.442 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 4.839 3.283 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 4.279 4.717 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 2.756 4.949 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 5.241 5.920 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 9.219 -2.063 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 10.758 -2.048 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 11.516 -0.707 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 11.541 -3.375 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 20 CONECT 3 2 4 16 CONECT 4 3 5 57 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 9 13 CONECT 8 7 9 CONECT 9 8 7 10 CONECT 10 9 11 CONECT 11 10 12 52 CONECT 12 11 13 51 53 CONECT 13 12 7 14 CONECT 14 13 15 42 CONECT 15 14 16 19 41 CONECT 16 15 3 17 18 CONECT 17 16 CONECT 18 16 CONECT 19 15 20 CONECT 20 19 2 21 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 40 CONECT 25 24 26 32 CONECT 26 25 27 31 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 26 CONECT 32 25 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 38 39 CONECT 37 36 CONECT 38 36 CONECT 39 36 CONECT 40 24 CONECT 41 15 CONECT 42 14 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 50 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 45 CONECT 51 12 52 CONECT 52 51 11 CONECT 53 12 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 CONECT 57 4 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 MASTER 0 0 0 0 0 0 0 0 60 0 132 0 END 3D PDB for HMDB0253984 (Larotaxel)COMPND HMDB0253984 HETATM 1 C1 UNL 1 -2.012 -6.812 -0.560 1.00 0.00 C HETATM 2 C2 UNL 1 -2.370 -5.702 0.348 1.00 0.00 C HETATM 3 O1 UNL 1 -2.871 -5.979 1.464 1.00 0.00 O HETATM 4 O2 UNL 1 -2.186 -4.386 0.041 1.00 0.00 O HETATM 5 C3 UNL 1 -2.459 -3.278 0.754 1.00 0.00 C HETATM 6 C4 UNL 1 -3.645 -2.474 0.206 1.00 0.00 C HETATM 7 O3 UNL 1 -3.905 -2.699 -0.947 1.00 0.00 O HETATM 8 C5 UNL 1 -4.521 -1.483 0.821 1.00 0.00 C HETATM 9 C6 UNL 1 -5.319 -2.101 2.020 1.00 0.00 C HETATM 10 C7 UNL 1 -5.979 -1.660 0.793 1.00 0.00 C HETATM 11 C8 UNL 1 -6.838 -0.466 0.957 1.00 0.00 C HETATM 12 C9 UNL 1 -6.341 0.686 0.152 1.00 0.00 C HETATM 13 O4 UNL 1 -6.367 1.923 0.724 1.00 0.00 O HETATM 14 C10 UNL 1 -5.056 2.113 0.199 1.00 0.00 C HETATM 15 C11 UNL 1 -4.875 0.696 -0.105 1.00 0.00 C HETATM 16 O5 UNL 1 -4.608 0.199 -1.357 1.00 0.00 O HETATM 17 C12 UNL 1 -5.034 0.676 -2.573 1.00 0.00 C HETATM 18 C13 UNL 1 -4.609 -0.042 -3.805 1.00 0.00 C HETATM 19 O6 UNL 1 -5.755 1.687 -2.577 1.00 0.00 O HETATM 20 C14 UNL 1 -4.037 -0.082 0.935 1.00 0.00 C HETATM 21 C15 UNL 1 -2.625 0.227 0.633 1.00 0.00 C HETATM 22 O7 UNL 1 -2.552 1.627 0.385 1.00 0.00 O HETATM 23 C16 UNL 1 -2.239 2.273 -0.752 1.00 0.00 C HETATM 24 O8 UNL 1 -1.969 1.614 -1.769 1.00 0.00 O HETATM 25 C17 UNL 1 -2.215 3.721 -0.802 1.00 0.00 C HETATM 26 C18 UNL 1 -1.935 4.348 -1.991 1.00 0.00 C HETATM 27 C19 UNL 1 -1.891 5.747 -2.081 1.00 0.00 C HETATM 28 C20 UNL 1 -2.129 6.526 -0.969 1.00 0.00 C HETATM 29 C21 UNL 1 -2.410 5.899 0.223 1.00 0.00 C HETATM 30 C22 UNL 1 -2.448 4.522 0.288 1.00 0.00 C HETATM 31 C23 UNL 1 -1.581 0.058 1.685 1.00 0.00 C HETATM 32 O9 UNL 1 -1.749 0.965 2.701 1.00 0.00 O HETATM 33 C24 UNL 1 -0.236 0.302 1.036 1.00 0.00 C HETATM 34 C25 UNL 1 0.085 -0.734 0.042 1.00 0.00 C HETATM 35 O10 UNL 1 1.449 -0.883 -0.298 1.00 0.00 O HETATM 36 C26 UNL 1 2.032 -0.600 -1.491 1.00 0.00 C HETATM 37 O11 UNL 1 1.230 -0.153 -2.359 1.00 0.00 O HETATM 38 C27 UNL 1 3.472 -0.790 -1.770 1.00 0.00 C HETATM 39 O12 UNL 1 3.700 -0.310 -3.092 1.00 0.00 O HETATM 40 C28 UNL 1 4.278 0.004 -0.793 1.00 0.00 C HETATM 41 N1 UNL 1 5.696 -0.103 -1.162 1.00 0.00 N HETATM 42 C29 UNL 1 6.413 1.109 -1.335 1.00 0.00 C HETATM 43 O13 UNL 1 5.874 2.232 -1.181 1.00 0.00 O HETATM 44 O14 UNL 1 7.750 1.098 -1.684 1.00 0.00 O HETATM 45 C30 UNL 1 8.548 2.227 -1.873 1.00 0.00 C HETATM 46 C31 UNL 1 8.655 3.090 -0.633 1.00 0.00 C HETATM 47 C32 UNL 1 9.935 1.903 -2.340 1.00 0.00 C HETATM 48 C33 UNL 1 7.887 3.110 -2.932 1.00 0.00 C HETATM 49 C34 UNL 1 4.105 -0.658 0.542 1.00 0.00 C HETATM 50 C35 UNL 1 3.411 0.008 1.515 1.00 0.00 C HETATM 51 C36 UNL 1 3.230 -0.572 2.776 1.00 0.00 C HETATM 52 C37 UNL 1 3.761 -1.812 3.006 1.00 0.00 C HETATM 53 C38 UNL 1 4.460 -2.481 2.027 1.00 0.00 C HETATM 54 C39 UNL 1 4.633 -1.890 0.772 1.00 0.00 C HETATM 55 C40 UNL 1 -0.604 -2.051 0.199 1.00 0.00 C HETATM 56 C41 UNL 1 -0.280 -3.153 -0.703 1.00 0.00 C HETATM 57 C42 UNL 1 -1.532 -2.258 1.121 1.00 0.00 C HETATM 58 C43 UNL 1 -1.456 -1.316 2.293 1.00 0.00 C HETATM 59 C44 UNL 1 -2.352 -1.604 3.427 1.00 0.00 C HETATM 60 C45 UNL 1 -0.066 -1.481 2.862 1.00 0.00 C HETATM 61 H1 UNL 1 -2.987 -7.329 -0.803 1.00 0.00 H HETATM 62 H2 UNL 1 -1.420 -7.608 -0.028 1.00 0.00 H HETATM 63 H3 UNL 1 -1.517 -6.442 -1.467 1.00 0.00 H HETATM 64 H4 UNL 1 -2.896 -3.709 1.720 1.00 0.00 H HETATM 65 H5 UNL 1 -5.230 -3.160 2.224 1.00 0.00 H HETATM 66 H6 UNL 1 -5.337 -1.477 2.956 1.00 0.00 H HETATM 67 H7 UNL 1 -6.346 -2.479 0.108 1.00 0.00 H HETATM 68 H8 UNL 1 -6.920 -0.098 2.023 1.00 0.00 H HETATM 69 H9 UNL 1 -7.882 -0.756 0.694 1.00 0.00 H HETATM 70 H10 UNL 1 -6.929 0.729 -0.808 1.00 0.00 H HETATM 71 H11 UNL 1 -4.507 2.570 1.065 1.00 0.00 H HETATM 72 H12 UNL 1 -5.049 2.863 -0.626 1.00 0.00 H HETATM 73 H13 UNL 1 -4.834 -1.137 -3.750 1.00 0.00 H HETATM 74 H14 UNL 1 -5.112 0.375 -4.687 1.00 0.00 H HETATM 75 H15 UNL 1 -3.510 0.042 -3.970 1.00 0.00 H HETATM 76 H16 UNL 1 -4.393 0.376 1.907 1.00 0.00 H HETATM 77 H17 UNL 1 -2.373 -0.252 -0.333 1.00 0.00 H HETATM 78 H18 UNL 1 -1.746 3.749 -2.873 1.00 0.00 H HETATM 79 H19 UNL 1 -1.667 6.210 -3.036 1.00 0.00 H HETATM 80 H20 UNL 1 -2.092 7.623 -1.048 1.00 0.00 H HETATM 81 H21 UNL 1 -2.596 6.500 1.091 1.00 0.00 H HETATM 82 H22 UNL 1 -2.669 4.046 1.258 1.00 0.00 H HETATM 83 H23 UNL 1 -1.327 1.843 2.513 1.00 0.00 H HETATM 84 H24 UNL 1 0.582 0.354 1.793 1.00 0.00 H HETATM 85 H25 UNL 1 -0.190 1.309 0.558 1.00 0.00 H HETATM 86 H26 UNL 1 -0.327 -0.356 -0.949 1.00 0.00 H HETATM 87 H27 UNL 1 3.793 -1.846 -1.778 1.00 0.00 H HETATM 88 H28 UNL 1 3.325 -0.932 -3.757 1.00 0.00 H HETATM 89 H29 UNL 1 3.964 1.042 -0.776 1.00 0.00 H HETATM 90 H30 UNL 1 6.140 -1.029 -1.288 1.00 0.00 H HETATM 91 H31 UNL 1 7.663 3.380 -0.220 1.00 0.00 H HETATM 92 H32 UNL 1 9.119 4.055 -0.985 1.00 0.00 H HETATM 93 H33 UNL 1 9.343 2.689 0.128 1.00 0.00 H HETATM 94 H34 UNL 1 9.947 1.063 -3.063 1.00 0.00 H HETATM 95 H35 UNL 1 10.424 2.806 -2.765 1.00 0.00 H HETATM 96 H36 UNL 1 10.588 1.582 -1.482 1.00 0.00 H HETATM 97 H37 UNL 1 8.690 3.746 -3.388 1.00 0.00 H HETATM 98 H38 UNL 1 7.398 2.446 -3.663 1.00 0.00 H HETATM 99 H39 UNL 1 7.188 3.788 -2.420 1.00 0.00 H HETATM 100 H40 UNL 1 3.013 0.984 1.281 1.00 0.00 H HETATM 101 H41 UNL 1 2.679 -0.001 3.492 1.00 0.00 H HETATM 102 H42 UNL 1 3.599 -2.228 3.997 1.00 0.00 H HETATM 103 H43 UNL 1 4.855 -3.451 2.262 1.00 0.00 H HETATM 104 H44 UNL 1 5.183 -2.432 0.020 1.00 0.00 H HETATM 105 H45 UNL 1 0.069 -4.088 -0.204 1.00 0.00 H HETATM 106 H46 UNL 1 -0.960 -3.299 -1.562 1.00 0.00 H HETATM 107 H47 UNL 1 0.675 -2.869 -1.239 1.00 0.00 H HETATM 108 H48 UNL 1 -3.112 -0.801 3.519 1.00 0.00 H HETATM 109 H49 UNL 1 -2.844 -2.590 3.417 1.00 0.00 H HETATM 110 H50 UNL 1 -1.854 -1.589 4.446 1.00 0.00 H HETATM 111 H51 UNL 1 -0.084 -2.349 3.603 1.00 0.00 H HETATM 112 H52 UNL 1 0.235 -0.634 3.513 1.00 0.00 H HETATM 113 H53 UNL 1 0.691 -1.808 2.142 1.00 0.00 H CONECT 1 2 61 62 63 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 57 64 CONECT 6 7 7 8 CONECT 8 9 10 20 CONECT 9 10 65 66 CONECT 10 11 67 CONECT 11 12 68 69 CONECT 12 13 15 70 CONECT 13 14 CONECT 14 15 71 72 CONECT 15 16 20 CONECT 16 17 CONECT 17 18 19 19 CONECT 18 73 74 75 CONECT 20 21 76 CONECT 21 22 31 77 CONECT 22 23 CONECT 23 24 24 25 CONECT 25 26 26 30 CONECT 26 27 78 CONECT 27 28 28 79 CONECT 28 29 80 CONECT 29 30 30 81 CONECT 30 82 CONECT 31 32 33 58 CONECT 32 83 CONECT 33 34 84 85 CONECT 34 35 55 86 CONECT 35 36 CONECT 36 37 37 38 CONECT 38 39 40 87 CONECT 39 88 CONECT 40 41 49 89 CONECT 41 42 90 CONECT 42 43 43 44 CONECT 44 45 CONECT 45 46 47 48 CONECT 46 91 92 93 CONECT 47 94 95 96 CONECT 48 97 98 99 CONECT 49 50 50 54 CONECT 50 51 100 CONECT 51 52 52 101 CONECT 52 53 102 CONECT 53 54 54 103 CONECT 54 104 CONECT 55 56 57 57 CONECT 56 105 106 107 CONECT 57 58 CONECT 58 59 60 CONECT 59 108 109 110 CONECT 60 111 112 113 END SMILES for HMDB0253984 (Larotaxel)CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)C3=CC=CC=C3)C3C4(CC4CC4OCC34OC(C)=O)C1=O)C2(C)C)OC(=O)C(O)C(NC(=O)OC(C)(C)C)C1=CC=CC=C1 INCHI for HMDB0253984 (Larotaxel)InChI=1S/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53) 3D Structure for HMDB0253984 (Larotaxel) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C45H53NO14 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 831.912 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 831.346605391 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 4,13-bis(acetyloxy)-16-[(3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl)oxy]-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.0^{3,11}.0^{4,7}.0^{9,11}]octadec-14-en-2-yl benzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 4,13-bis(acetyloxy)-16-({3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.0^{3,11}.0^{4,7}.0^{9,11}]octadec-14-en-2-yl benzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)C3=CC=CC=C3)C3C4(CC4CC4OCC34OC(C)=O)C1=O)C2(C)C)OC(=O)C(O)C(NC(=O)OC(C)(C)C)C1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DXOJIXGRFSHVKA-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Tetracarboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Tetracarboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesUnderivatized
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations |
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Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways | Not Available
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 19645096 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Larotaxel | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 20807011 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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