Showing metabocard for Erythromycin ethyl succinate (HMDB0251936)
Jump To Section:
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Detected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-11 09:35:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-26 23:04:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0251936 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Erythromycin ethyl succinate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Erythromycin ethyl succinate belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review a small amount of articles have been published on Erythromycin ethyl succinate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Erythromycin ethyl succinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Erythromycin ethyl succinate 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 HMDB0251936 (Erythromycin ethyl succinate)Mrv1652309112111352D 60 62 0 0 0 0 999 V2000 6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 4.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 5.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 5.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6298 2.9120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4719 6.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2465 6.9159 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 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 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 3 18 1 0 0 0 0 15 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 30 31 1 0 0 0 0 13 32 1 0 0 0 0 12 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 34 39 1 0 0 0 0 38 40 1 0 0 0 0 36 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 35 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 9 56 1 0 0 0 0 6 57 1 0 0 0 0 5 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 M END 3D MOL for HMDB0251936 (Erythromycin ethyl succinate)HMDB0251936 RDKit 3D Erythromycin ethyl succinate 135137 0 0 0 0 0 0 0 0999 V2000 3.2117 0.3121 6.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4362 -0.5827 6.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -0.3202 5.6476 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 -0.5173 4.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7722 -0.9210 4.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 -0.2263 3.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3065 -0.4086 1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 0.4812 1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 1.0952 2.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 0.6232 0.2812 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 1.4351 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 0.7487 -1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0046 -0.0960 -1.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 0.0502 -1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4146 0.1695 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 1.2509 -2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 0.4419 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 1.7101 0.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4518 2.6332 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0595 3.8969 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 5.1202 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 5.0848 2.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 6.2510 0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 6.4479 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 5.1362 1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4308 5.4455 -0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4466 3.7526 1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 3.1602 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4318 2.9685 2.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 -0.5947 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 -1.5637 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3874 -1.2525 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1238 -0.3239 -0.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4505 -2.5568 -0.3811 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1863 -3.6758 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4481 -4.0436 1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 -2.8769 1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5232 -4.8682 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2653 -6.0972 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8418 -4.6673 -2.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 -4.8696 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 -5.6484 0.5409 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 -5.3614 -1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -6.7218 -2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8582 -4.4239 -2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6712 -4.2968 -3.6645 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3788 -3.6367 -2.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 -4.4525 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 -2.3266 -2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -1.1331 -2.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 -1.2079 -3.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 -0.8694 -3.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -0.0043 -1.9451 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 0.8696 -2.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8789 0.7033 -4.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 2.3272 -2.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 2.6388 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 3.8889 -0.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 4.1355 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6913 4.9147 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 -0.2302 6.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 1.1984 5.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 0.6516 7.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1445 -1.6641 6.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 -0.4168 7.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2107 0.8425 3.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8122 -0.8818 3.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0093 -1.4850 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1141 -0.2240 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 1.8245 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 1.4450 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 0.9174 -2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0398 -0.7464 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9273 0.8431 -2.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 1.7970 -2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 2.0252 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5735 0.3237 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5545 2.4134 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 3.9185 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 3.9924 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1485 4.2447 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 6.0171 2.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6869 4.9294 3.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 5.6631 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 7.3952 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 6.5981 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2625 5.9418 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0185 6.2309 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 3.9700 2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4003 3.6499 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1371 3.3987 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4612 2.0613 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0926 -0.1145 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 -1.6247 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 -2.5563 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 -1.1663 2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 -3.7011 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 -4.3691 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1716 -4.8857 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1178 -3.2066 2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5531 -2.2971 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5722 -2.1668 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3793 -5.9093 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1684 -6.9664 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9598 -6.3609 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7708 -4.9129 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 -3.8139 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 -5.1548 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1676 -5.5987 -1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8206 -7.3190 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -6.6954 -2.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -7.2183 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 -3.4396 -3.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5344 -5.4998 -2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4780 -3.9797 -2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 -4.3441 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -2.1475 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 -2.2904 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0683 -1.6319 -3.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 -0.1743 -4.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 -1.7892 -4.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -1.6031 -4.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 0.6678 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 -0.3747 -4.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 1.1730 -4.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7091 1.1730 -4.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 2.7786 -2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 2.8543 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4808 2.6948 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 3.6648 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0377 5.2473 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9844 3.8946 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7416 4.6295 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 5.9195 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6301 4.8222 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 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 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 21 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 17 30 1 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 35 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 43 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 12 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 57 11 1 0 50 14 1 0 29 19 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 6 66 1 0 6 67 1 0 7 68 1 0 7 69 1 0 11 70 1 0 12 71 1 0 14 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 16 76 1 0 17 77 1 0 19 78 1 0 20 79 1 0 20 80 1 0 22 81 1 0 22 82 1 0 22 83 1 0 24 84 1 0 24 85 1 0 24 86 1 0 25 87 1 0 26 88 1 0 27 89 1 0 28 90 1 0 28 91 1 0 28 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 31 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 37102 1 0 39103 1 0 39104 1 0 39105 1 0 40106 1 0 41107 1 0 42108 1 0 43109 1 0 44110 1 0 44111 1 0 44112 1 0 47113 1 0 48114 1 0 48115 1 0 48116 1 0 49117 1 0 49118 1 0 51119 1 0 51120 1 0 51121 1 0 52122 1 0 54123 1 0 55124 1 0 55125 1 0 55126 1 0 56127 1 0 56128 1 0 57129 1 0 59130 1 0 59131 1 0 59132 1 0 60133 1 0 60134 1 0 60135 1 0 M END 3D SDF for HMDB0251936 (Erythromycin ethyl succinate)Mrv1652309112111352D 60 62 0 0 0 0 999 V2000 6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 4.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 5.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 5.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2307 2.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6298 2.9120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4719 6.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2465 6.9159 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 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 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 3 18 1 0 0 0 0 15 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 30 31 1 0 0 0 0 13 32 1 0 0 0 0 12 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 34 39 1 0 0 0 0 38 40 1 0 0 0 0 36 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 35 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 9 56 1 0 0 0 0 6 57 1 0 0 0 0 5 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 M END > <DATABASE_ID> HMDB0251936 > <DATABASE_NAME> hmdb > <SMILES> CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C > <INCHI_IDENTIFIER> InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3 > <INCHI_KEY> NSYZCCDSJNWWJL-UHFFFAOYSA-N > <FORMULA> C43H75NO16 > <MOLECULAR_WEIGHT> 862.064 > <EXACT_MASS> 861.508585339 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 135 > <JCHEM_AVERAGE_POLARIZABILITY> 90.53414102174008 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 4-(dimethylamino)-2-({14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-6-yl}oxy)-6-methyloxan-3-yl 1-ethyl butanedioate > <ALOGPS_LOGP> 2.94 > <JCHEM_LOGP> 3.3650790153333325 > <ALOGPS_LOGS> -3.76 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 13.221898721874872 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.66394087671058 > <JCHEM_PKA_STRONGEST_BASIC> 7.86700888399289 > <JCHEM_POLAR_SURFACE_AREA> 226.27999999999997 > <JCHEM_REFRACTIVITY> 215.59960000000012 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.49e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> erythromycin ethylsuccinate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0251936 (Erythromycin ethyl succinate)HMDB0251936 RDKit 3D Erythromycin ethyl succinate 135137 0 0 0 0 0 0 0 0999 V2000 3.2117 0.3121 6.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4362 -0.5827 6.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -0.3202 5.6476 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 -0.5173 4.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7722 -0.9210 4.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 -0.2263 3.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3065 -0.4086 1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 0.4812 1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 1.0952 2.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 0.6232 0.2812 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 1.4351 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 0.7487 -1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0046 -0.0960 -1.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 0.0502 -1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4146 0.1695 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 1.2509 -2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 0.4419 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 1.7101 0.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4518 2.6332 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0595 3.8969 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 5.1202 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 5.0848 2.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 6.2510 0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 6.4479 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 5.1362 1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4308 5.4455 -0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4466 3.7526 1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 3.1602 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4318 2.9685 2.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 -0.5947 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 -1.5637 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3874 -1.2525 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1238 -0.3239 -0.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4505 -2.5568 -0.3811 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1863 -3.6758 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4481 -4.0436 1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 -2.8769 1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5232 -4.8682 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2653 -6.0972 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8418 -4.6673 -2.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 -4.8696 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 -5.6484 0.5409 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 -5.3614 -1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -6.7218 -2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8582 -4.4239 -2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6712 -4.2968 -3.6645 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3788 -3.6367 -2.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 -4.4525 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 -2.3266 -2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -1.1331 -2.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 -1.2079 -3.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 -0.8694 -3.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -0.0043 -1.9451 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 0.8696 -2.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8789 0.7033 -4.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 2.3272 -2.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 2.6388 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 3.8889 -0.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 4.1355 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6913 4.9147 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 -0.2302 6.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 1.1984 5.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 0.6516 7.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1445 -1.6641 6.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 -0.4168 7.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2107 0.8425 3.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8122 -0.8818 3.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0093 -1.4850 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1141 -0.2240 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 1.8245 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 1.4450 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 0.9174 -2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0398 -0.7464 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9273 0.8431 -2.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 1.7970 -2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 2.0252 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5735 0.3237 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5545 2.4134 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 3.9185 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 3.9924 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1485 4.2447 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 6.0171 2.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6869 4.9294 3.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 5.6631 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 7.3952 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 6.5981 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2625 5.9418 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0185 6.2309 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 3.9700 2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4003 3.6499 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1371 3.3987 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4612 2.0613 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0926 -0.1145 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 -1.6247 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 -2.5563 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 -1.1663 2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 -3.7011 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 -4.3691 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1716 -4.8857 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1178 -3.2066 2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5531 -2.2971 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5722 -2.1668 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3793 -5.9093 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1684 -6.9664 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9598 -6.3609 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7708 -4.9129 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 -3.8139 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 -5.1548 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1676 -5.5987 -1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8206 -7.3190 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -6.6954 -2.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -7.2183 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 -3.4396 -3.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5344 -5.4998 -2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4780 -3.9797 -2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 -4.3441 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -2.1475 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 -2.2904 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0683 -1.6319 -3.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 -0.1743 -4.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 -1.7892 -4.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -1.6031 -4.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 0.6678 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 -0.3747 -4.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 1.1730 -4.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7091 1.1730 -4.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 2.7786 -2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 2.8543 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4808 2.6948 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 3.6648 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0377 5.2473 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9844 3.8946 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7416 4.6295 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 5.9195 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6301 4.8222 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 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 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 21 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 17 30 1 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 35 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 43 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 12 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 57 11 1 0 50 14 1 0 29 19 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 6 66 1 0 6 67 1 0 7 68 1 0 7 69 1 0 11 70 1 0 12 71 1 0 14 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 16 76 1 0 17 77 1 0 19 78 1 0 20 79 1 0 20 80 1 0 22 81 1 0 22 82 1 0 22 83 1 0 24 84 1 0 24 85 1 0 24 86 1 0 25 87 1 0 26 88 1 0 27 89 1 0 28 90 1 0 28 91 1 0 28 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 31 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 37102 1 0 39103 1 0 39104 1 0 39105 1 0 40106 1 0 41107 1 0 42108 1 0 43109 1 0 44110 1 0 44111 1 0 44112 1 0 47113 1 0 48114 1 0 48115 1 0 48116 1 0 49117 1 0 49118 1 0 51119 1 0 51120 1 0 51121 1 0 52122 1 0 54123 1 0 55124 1 0 55125 1 0 55126 1 0 56127 1 0 56128 1 0 57129 1 0 59130 1 0 59131 1 0 59132 1 0 60133 1 0 60134 1 0 60135 1 0 M END PDB for HMDB0251936 (Erythromycin ethyl succinate)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 12.003 13.090 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 13.337 12.320 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.337 10.780 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 14.670 11.550 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 16.004 10.780 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 16.004 9.240 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 14.670 8.470 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 13.337 9.240 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 14.670 6.930 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 13.337 6.160 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 12.003 6.930 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 10.669 6.160 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.336 6.930 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 9.336 8.470 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 10.669 9.240 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 10.669 10.780 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 9.336 11.550 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 12.003 11.550 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 12.003 8.470 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 8.002 9.240 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 6.668 8.470 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.335 9.240 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.001 8.470 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.001 6.930 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.335 6.160 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 6.668 6.930 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 5.335 4.620 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 2.667 6.160 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 2.462 8.524 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 3.185 9.776 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 3.908 11.136 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.002 6.160 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 10.669 4.620 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 9.336 3.850 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 9.336 2.310 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 6.668 3.850 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 8.002 4.620 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 5.137 3.689 0.000 0.00 0.00 C+0 HETATM 41 N UNK 0 8.002 -0.000 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 10.669 1.540 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 12.003 2.310 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 12.003 3.850 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 13.337 1.540 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 14.670 2.310 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 16.004 1.540 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 16.004 -0.000 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 17.338 2.310 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 18.672 1.540 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 20.005 2.310 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 11.631 5.436 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 12.376 5.436 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 16.004 6.160 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 17.338 8.470 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 17.338 11.550 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 13.947 12.910 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 15.393 12.910 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 18 CONECT 4 3 5 59 60 CONECT 5 4 6 58 CONECT 6 5 7 57 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 56 CONECT 10 9 11 CONECT 11 10 12 54 55 CONECT 12 11 13 33 CONECT 13 12 14 32 CONECT 14 13 15 20 CONECT 15 14 16 19 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 3 CONECT 19 15 CONECT 20 14 21 CONECT 21 20 22 26 CONECT 22 21 23 CONECT 23 22 24 29 30 CONECT 24 23 25 28 CONECT 25 24 26 27 CONECT 26 25 21 CONECT 27 25 CONECT 28 24 CONECT 29 23 CONECT 30 23 31 CONECT 31 30 CONECT 32 13 CONECT 33 12 34 CONECT 34 33 35 39 CONECT 35 34 36 44 CONECT 36 35 37 41 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 34 CONECT 40 38 CONECT 41 36 42 43 CONECT 42 41 CONECT 43 41 CONECT 44 35 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 CONECT 53 52 CONECT 54 11 CONECT 55 11 CONECT 56 9 CONECT 57 6 CONECT 58 5 CONECT 59 4 CONECT 60 4 MASTER 0 0 0 0 0 0 0 0 60 0 124 0 END 3D PDB for HMDB0251936 (Erythromycin ethyl succinate)COMPND HMDB0251937 HETATM 1 C1 UNL 1 6.022 1.968 7.125 1.00 0.00 C HETATM 2 C2 UNL 1 6.602 2.221 5.775 1.00 0.00 C HETATM 3 O1 UNL 1 6.309 1.265 4.808 1.00 0.00 O HETATM 4 C3 UNL 1 5.086 0.879 4.344 1.00 0.00 C HETATM 5 O2 UNL 1 4.065 1.425 4.819 1.00 0.00 O HETATM 6 C4 UNL 1 4.902 -0.174 3.284 1.00 0.00 C HETATM 7 C5 UNL 1 4.586 0.576 2.015 1.00 0.00 C HETATM 8 C6 UNL 1 4.412 -0.273 0.847 1.00 0.00 C HETATM 9 O3 UNL 1 4.545 -1.522 0.988 1.00 0.00 O HETATM 10 O4 UNL 1 4.115 0.097 -0.448 1.00 0.00 O HETATM 11 C7 UNL 1 3.961 -0.725 -1.562 1.00 0.00 C HETATM 12 C8 UNL 1 2.647 -0.752 -2.230 1.00 0.00 C HETATM 13 O5 UNL 1 1.776 0.274 -1.933 1.00 0.00 O HETATM 14 C9 UNL 1 0.478 -0.195 -1.478 1.00 0.00 C HETATM 15 C10 UNL 1 0.229 0.172 -0.110 1.00 0.00 C HETATM 16 C11 UNL 1 0.992 1.338 0.471 1.00 0.00 C HETATM 17 C12 UNL 1 -1.227 0.491 0.322 1.00 0.00 C HETATM 18 O6 UNL 1 -1.306 1.668 0.847 1.00 0.00 O HETATM 19 C13 UNL 1 -1.480 2.897 0.855 1.00 0.00 C HETATM 20 C14 UNL 1 -2.943 3.196 1.410 1.00 0.00 C HETATM 21 C15 UNL 1 -3.306 4.607 1.140 1.00 0.00 C HETATM 22 C16 UNL 1 -4.131 5.082 2.347 1.00 0.00 C HETATM 23 O7 UNL 1 -4.143 4.788 0.048 1.00 0.00 O HETATM 24 C17 UNL 1 -5.370 4.195 0.111 1.00 0.00 C HETATM 25 C18 UNL 1 -2.127 5.535 0.915 1.00 0.00 C HETATM 26 O8 UNL 1 -2.023 5.752 -0.488 1.00 0.00 O HETATM 27 C19 UNL 1 -0.823 5.039 1.420 1.00 0.00 C HETATM 28 C20 UNL 1 -0.487 5.778 2.735 1.00 0.00 C HETATM 29 O9 UNL 1 -0.717 3.718 1.691 1.00 0.00 O HETATM 30 C21 UNL 1 -1.903 -0.630 1.034 1.00 0.00 C HETATM 31 C22 UNL 1 -1.157 -1.791 1.480 1.00 0.00 C HETATM 32 C23 UNL 1 -3.220 -1.025 0.413 1.00 0.00 C HETATM 33 O10 UNL 1 -3.763 0.003 -0.143 1.00 0.00 O HETATM 34 O11 UNL 1 -3.637 -2.274 0.495 1.00 0.00 O HETATM 35 C24 UNL 1 -4.610 -3.099 0.938 1.00 0.00 C HETATM 36 C25 UNL 1 -4.524 -3.367 2.447 1.00 0.00 C HETATM 37 C26 UNL 1 -4.652 -2.054 3.168 1.00 0.00 C HETATM 38 C27 UNL 1 -4.414 -4.476 0.265 1.00 0.00 C HETATM 39 C28 UNL 1 -5.763 -4.801 -0.369 1.00 0.00 C HETATM 40 O12 UNL 1 -4.164 -5.452 1.217 1.00 0.00 O HETATM 41 C29 UNL 1 -3.298 -4.400 -0.759 1.00 0.00 C HETATM 42 O13 UNL 1 -2.830 -5.712 -1.009 1.00 0.00 O HETATM 43 C30 UNL 1 -3.701 -3.736 -2.044 1.00 0.00 C HETATM 44 C31 UNL 1 -4.333 -4.797 -2.928 1.00 0.00 C HETATM 45 C32 UNL 1 -2.645 -3.102 -2.808 1.00 0.00 C HETATM 46 O14 UNL 1 -2.745 -3.077 -4.060 1.00 0.00 O HETATM 47 C33 UNL 1 -1.392 -2.437 -2.346 1.00 0.00 C HETATM 48 C34 UNL 1 -0.274 -3.289 -2.858 1.00 0.00 C HETATM 49 C35 UNL 1 -1.493 -1.066 -2.861 1.00 0.00 C HETATM 50 C36 UNL 1 -0.464 -0.027 -2.619 1.00 0.00 C HETATM 51 C37 UNL 1 -1.021 1.328 -2.897 1.00 0.00 C HETATM 52 O15 UNL 1 0.376 -0.211 -3.787 1.00 0.00 O HETATM 53 O16 UNL 1 2.896 -0.740 -3.631 1.00 0.00 O HETATM 54 C38 UNL 1 3.377 0.569 -3.910 1.00 0.00 C HETATM 55 C39 UNL 1 3.144 0.843 -5.354 1.00 0.00 C HETATM 56 C40 UNL 1 4.847 0.602 -3.496 1.00 0.00 C HETATM 57 C41 UNL 1 5.069 -0.579 -2.579 1.00 0.00 C HETATM 58 N1 UNL 1 6.389 -0.795 -2.193 1.00 0.00 N HETATM 59 C42 UNL 1 6.843 0.075 -1.157 1.00 0.00 C HETATM 60 C43 UNL 1 6.677 -2.165 -1.848 1.00 0.00 C HETATM 61 H1 UNL 1 6.473 1.036 7.572 1.00 0.00 H HETATM 62 H2 UNL 1 4.937 1.833 7.128 1.00 0.00 H HETATM 63 H3 UNL 1 6.253 2.835 7.799 1.00 0.00 H HETATM 64 H4 UNL 1 7.727 2.289 5.858 1.00 0.00 H HETATM 65 H5 UNL 1 6.296 3.262 5.453 1.00 0.00 H HETATM 66 H6 UNL 1 5.857 -0.704 3.181 1.00 0.00 H HETATM 67 H7 UNL 1 4.041 -0.820 3.590 1.00 0.00 H HETATM 68 H8 UNL 1 5.281 1.420 1.914 1.00 0.00 H HETATM 69 H9 UNL 1 3.583 1.073 2.213 1.00 0.00 H HETATM 70 H10 UNL 1 4.125 -1.766 -1.111 1.00 0.00 H HETATM 71 H11 UNL 1 2.195 -1.762 -2.053 1.00 0.00 H HETATM 72 H12 UNL 1 0.664 -1.294 -1.487 1.00 0.00 H HETATM 73 H13 UNL 1 0.491 -0.673 0.554 1.00 0.00 H HETATM 74 H14 UNL 1 2.053 1.289 0.482 1.00 0.00 H HETATM 75 H15 UNL 1 0.730 2.294 -0.081 1.00 0.00 H HETATM 76 H16 UNL 1 0.706 1.555 1.520 1.00 0.00 H HETATM 77 H17 UNL 1 -1.681 0.532 -0.699 1.00 0.00 H HETATM 78 H18 UNL 1 -1.593 3.481 -0.120 1.00 0.00 H HETATM 79 H19 UNL 1 -3.585 2.499 0.872 1.00 0.00 H HETATM 80 H20 UNL 1 -2.903 2.934 2.466 1.00 0.00 H HETATM 81 H21 UNL 1 -4.771 5.923 2.009 1.00 0.00 H HETATM 82 H22 UNL 1 -3.537 5.296 3.226 1.00 0.00 H HETATM 83 H23 UNL 1 -4.820 4.240 2.611 1.00 0.00 H HETATM 84 H24 UNL 1 -5.957 4.476 -0.824 1.00 0.00 H HETATM 85 H25 UNL 1 -5.243 3.087 -0.029 1.00 0.00 H HETATM 86 H26 UNL 1 -6.005 4.453 0.958 1.00 0.00 H HETATM 87 H27 UNL 1 -2.401 6.524 1.339 1.00 0.00 H HETATM 88 H28 UNL 1 -1.569 6.634 -0.596 1.00 0.00 H HETATM 89 H29 UNL 1 -0.018 5.379 0.695 1.00 0.00 H HETATM 90 H30 UNL 1 0.507 5.427 3.104 1.00 0.00 H HETATM 91 H31 UNL 1 -0.488 6.867 2.605 1.00 0.00 H HETATM 92 H32 UNL 1 -1.210 5.414 3.484 1.00 0.00 H HETATM 93 H33 UNL 1 -2.301 -0.125 1.989 1.00 0.00 H HETATM 94 H34 UNL 1 -0.470 -1.541 2.359 1.00 0.00 H HETATM 95 H35 UNL 1 -1.835 -2.553 1.963 1.00 0.00 H HETATM 96 H36 UNL 1 -0.520 -2.355 0.817 1.00 0.00 H HETATM 97 H37 UNL 1 -5.674 -2.797 0.787 1.00 0.00 H HETATM 98 H38 UNL 1 -5.441 -3.980 2.667 1.00 0.00 H HETATM 99 H39 UNL 1 -3.615 -3.920 2.728 1.00 0.00 H HETATM 100 H40 UNL 1 -5.461 -2.068 3.957 1.00 0.00 H HETATM 101 H41 UNL 1 -3.667 -1.834 3.625 1.00 0.00 H HETATM 102 H42 UNL 1 -4.889 -1.201 2.503 1.00 0.00 H HETATM 103 H43 UNL 1 -6.484 -4.892 0.503 1.00 0.00 H HETATM 104 H44 UNL 1 -5.797 -5.739 -0.905 1.00 0.00 H HETATM 105 H45 UNL 1 -6.167 -3.911 -0.919 1.00 0.00 H HETATM 106 H46 UNL 1 -4.827 -6.181 1.124 1.00 0.00 H HETATM 107 H47 UNL 1 -2.458 -3.874 -0.324 1.00 0.00 H HETATM 108 H48 UNL 1 -2.007 -5.583 -1.563 1.00 0.00 H HETATM 109 H49 UNL 1 -4.504 -2.990 -1.828 1.00 0.00 H HETATM 110 H50 UNL 1 -5.427 -4.674 -3.007 1.00 0.00 H HETATM 111 H51 UNL 1 -4.134 -5.830 -2.585 1.00 0.00 H HETATM 112 H52 UNL 1 -3.926 -4.759 -3.965 1.00 0.00 H HETATM 113 H53 UNL 1 -1.470 -2.428 -1.251 1.00 0.00 H HETATM 114 H54 UNL 1 -0.581 -4.200 -3.412 1.00 0.00 H HETATM 115 H55 UNL 1 0.253 -3.682 -1.932 1.00 0.00 H HETATM 116 H56 UNL 1 0.497 -2.797 -3.442 1.00 0.00 H HETATM 117 H57 UNL 1 -1.678 -1.210 -3.992 1.00 0.00 H HETATM 118 H58 UNL 1 -2.497 -0.679 -2.553 1.00 0.00 H HETATM 119 H59 UNL 1 -2.142 1.268 -2.902 1.00 0.00 H HETATM 120 H60 UNL 1 -0.786 2.123 -2.172 1.00 0.00 H HETATM 121 H61 UNL 1 -0.839 1.709 -3.958 1.00 0.00 H HETATM 122 H62 UNL 1 -0.164 -0.104 -4.594 1.00 0.00 H HETATM 123 H63 UNL 1 2.775 1.245 -3.294 1.00 0.00 H HETATM 124 H64 UNL 1 3.203 -0.069 -5.984 1.00 0.00 H HETATM 125 H65 UNL 1 3.836 1.601 -5.789 1.00 0.00 H HETATM 126 H66 UNL 1 2.125 1.317 -5.503 1.00 0.00 H HETATM 127 H67 UNL 1 5.423 0.581 -4.419 1.00 0.00 H HETATM 128 H68 UNL 1 5.036 1.543 -2.973 1.00 0.00 H HETATM 129 H69 UNL 1 4.850 -1.467 -3.300 1.00 0.00 H HETATM 130 H70 UNL 1 6.210 0.958 -1.003 1.00 0.00 H HETATM 131 H71 UNL 1 7.879 0.497 -1.320 1.00 0.00 H HETATM 132 H72 UNL 1 6.984 -0.484 -0.177 1.00 0.00 H HETATM 133 H73 UNL 1 6.073 -2.548 -1.010 1.00 0.00 H HETATM 134 H74 UNL 1 7.766 -2.233 -1.690 1.00 0.00 H HETATM 135 H75 UNL 1 6.460 -2.806 -2.754 1.00 0.00 H CONECT 1 2 61 62 63 CONECT 2 3 64 65 CONECT 3 4 CONECT 4 5 5 6 CONECT 6 7 66 67 CONECT 7 8 68 69 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 57 70 CONECT 12 13 53 71 CONECT 13 14 CONECT 14 15 50 72 CONECT 15 16 17 73 CONECT 16 74 75 76 CONECT 17 18 30 77 CONECT 18 19 CONECT 19 20 29 78 CONECT 20 21 79 80 CONECT 21 22 23 25 CONECT 22 81 82 83 CONECT 23 24 CONECT 24 84 85 86 CONECT 25 26 27 87 CONECT 26 88 CONECT 27 28 29 89 CONECT 28 90 91 92 CONECT 30 31 32 93 CONECT 31 94 95 96 CONECT 32 33 33 34 CONECT 34 35 CONECT 35 36 38 97 CONECT 36 37 98 99 CONECT 37 100 101 102 CONECT 38 39 40 41 CONECT 39 103 104 105 CONECT 40 106 CONECT 41 42 43 107 CONECT 42 108 CONECT 43 44 45 109 CONECT 44 110 111 112 CONECT 45 46 46 47 CONECT 47 48 49 113 CONECT 48 114 115 116 CONECT 49 50 117 118 CONECT 50 51 52 CONECT 51 119 120 121 CONECT 52 122 CONECT 53 54 CONECT 54 55 56 123 CONECT 55 124 125 126 CONECT 56 57 127 128 CONECT 57 58 129 CONECT 58 59 60 CONECT 59 130 131 132 CONECT 60 133 134 135 END SMILES for HMDB0251936 (Erythromycin ethyl succinate)CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C INCHI for HMDB0251936 (Erythromycin ethyl succinate)InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3 3D Structure for HMDB0251936 (Erythromycin ethyl succinate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C43H75NO16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 862.064 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 861.508585339 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 4-(dimethylamino)-2-({14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-6-yl}oxy)-6-methyloxan-3-yl 1-ethyl butanedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | erythromycin ethylsuccinate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NSYZCCDSJNWWJL-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Aminoglycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aliphatic heteromonocyclic 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
| Show more...|||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | Show more...|||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways | Not Available
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 3141 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 3256 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | 94382 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |
|