Showing metabocard for Ceramide 1 (HMDB0259475)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-11 22:03:52 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-26 23:17:02 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0259475 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ceramide 1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ceramide 1 belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. Based on a literature review a significant number of articles have been published on Ceramide 1. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ceramide 1 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ceramide 1 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 HMDB0259475 (Ceramide 1)Mrv1652309122100042D 70 69 0 0 0 0 999 V2000 35.6961 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4105 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1250 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8395 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5539 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2684 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9829 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6974 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4118 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1263 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8408 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5552 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2697 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.9842 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6987 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4131 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1276 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8421 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8421 22.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.5565 21.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.2710 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9855 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6999 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4144 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.1289 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8434 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.5578 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.2723 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.9868 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7012 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.4157 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.1302 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.8447 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.5591 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.2736 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.9881 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.7025 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4170 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.1315 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.8460 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.5604 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.2749 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.9894 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.7038 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.4183 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.1328 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.8473 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.8473 22.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.5617 21.4341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69.2762 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.2762 22.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.9907 23.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.9907 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.7051 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.4196 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.1341 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.8485 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.5630 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.2775 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.9920 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.7064 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.4209 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.1354 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.8498 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.5643 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.2788 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.9933 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.7077 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.7051 22.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.9907 20.6091 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 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 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 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 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 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 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 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 54 69 1 0 0 0 0 53 70 1 0 0 0 0 M END 3D MOL for HMDB0259475 (Ceramide 1)HMDB0259475
RDKit 3D
Ceramide 1
195194 0 0 0 0 0 0 0 0999 V2000
-25.2599 3.1446 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.8533 3.1787 -1.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
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-22.7655 3.2937 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.3907 1.9155 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.0965 1.3332 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.8698 1.2395 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.5970 0.6489 -1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.3245 -0.7632 -1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.3558 -1.3735 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.8866 -2.8433 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.4773 -2.9664 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5770 -2.1737 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1016 -2.2620 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3401 -1.4055 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8556 -1.3812 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2241 -2.7283 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7429 -2.5904 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1807 -3.2616 -0.2241 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0353 -1.7360 1.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6324 -1.6409 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1002 -0.5984 2.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6439 0.7699 2.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1290 1.2059 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6001 1.3161 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1637 2.3548 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7041 2.5488 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0581 2.9081 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6167 3.2001 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7104 2.2352 1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3069 0.9603 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3637 -0.0022 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9536 -1.3518 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3289 -2.2310 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1100 -1.9359 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 -1.7336 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2573 -1.4166 1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5794 -1.1251 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3058 -2.1478 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8686 -2.4777 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5084 -3.6340 -1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9120 -3.8194 -2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8780 -3.8552 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2677 -4.2718 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8937 -3.4260 -2.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3016 -2.0386 -2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3438 -1.9370 -1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5578 -2.9209 -0.3743 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0779 -0.7566 -0.9499 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1226 -0.4577 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8206 0.7551 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6550 1.8394 -0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3568 -0.0367 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8586 1.0315 -1.6347 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6851 -1.1661 -1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5328 -0.7129 -2.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1233 -2.3880 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3102 -2.4695 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6799 -2.4135 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3053 -1.2797 -1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3743 0.0235 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0502 1.0226 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2631 2.3755 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1404 2.4023 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4745 1.8206 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3934 1.8288 1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6479 3.2177 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2870 4.0465 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5434 5.4562 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2225 6.0610 1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-25.4124 3.9900 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-25.9696 3.3170 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-25.5529 2.1654 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.8504 3.7782 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.4979 2.1787 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.9749 4.1313 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.3517 4.9278 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.7841 3.4501 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.0588 3.9650 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.2011 1.1798 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.4193 1.7564 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
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-18.2423 -0.9329 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
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-18.9100 -3.2419 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
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-17.2114 -4.0562 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6624 -2.5545 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8743 -1.1084 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9896 -1.9195 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8371 -3.3256 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6037 -1.6419 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6899 -0.3407 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5870 -0.9665 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4331 -0.7026 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5775 -3.4514 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3807 -3.0676 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3428 -1.4096 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1907 -2.6145 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0017 -0.6595 2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4460 -0.8931 3.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7480 0.6723 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4144 1.5112 2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5182 2.2274 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4762 0.5665 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1212 0.3578 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5269 2.0056 2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6698 3.3377 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2613 1.6253 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7647 2.8301 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4748 0.5538 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0807 -0.1190 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0123 0.4133 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8641 -1.9072 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3239 -1.2542 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 -3.3120 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1454 -2.3888 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1779 -2.9271 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1537 -1.2465 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9883 -0.9888 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 -2.7539 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3578 -2.3178 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9054 -0.6149 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4897 -0.2135 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2592 -0.6818 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 -3.0980 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3887 -1.7388 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7777 -2.5907 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1335 -1.5469 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9160 -3.8782 -2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1114 -4.5459 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1998 -3.0105 -2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0605 -4.7563 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9660 -2.9200 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5708 -4.6489 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8498 -4.4904 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0865 -5.2895 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8137 -3.9745 -2.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2083 -3.3712 -3.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4387 -1.3582 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7612 -1.6168 -3.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8358 0.0518 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3870 -1.2961 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7664 0.9708 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9633 0.5991 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9130 2.4181 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1277 0.2371 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5790 1.6801 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7175 -1.4257 -2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5840 0.2802 -2.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2133 -2.8336 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2721 -3.1696 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2058 -3.4754 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2382 -1.7331 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9272 -3.3263 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4132 -2.6703 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
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17.3041 2.9062 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3079 3.4855 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6889 1.9262 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8488 2.3919 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3707 0.7676 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8852 1.2445 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
22.3390 1.3269 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7486 3.7388 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
22.4310 3.1692 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
23.2684 3.6304 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
21.5953 4.1803 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
23.0278 6.0261 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
23.2303 5.4802 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2714 7.1706 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9849 5.8344 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
20.4226 5.7294 0.6425 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 1 0
5 6 1 0
6 7 1 0
7 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
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
50 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
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68 69 1 0
69 70 1 0
1 71 1 0
1 72 1 0
1 73 1 0
2 74 1 0
2 75 1 0
3 76 1 0
3 77 1 0
4 78 1 0
4 79 1 0
5 80 1 0
5 81 1 0
6 82 1 0
6 83 1 0
7 84 1 0
7 85 1 0
8 86 1 0
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9 89 1 0
10 90 1 0
10 91 1 0
11 92 1 0
11 93 1 0
12 94 1 0
12 95 1 0
13 96 1 0
13 97 1 0
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14 99 1 0
15100 1 0
15101 1 0
16102 1 0
16103 1 0
17104 1 0
17105 1 0
21106 1 0
21107 1 0
22108 1 0
22109 1 0
23110 1 0
23111 1 0
24112 1 0
24113 1 0
25114 1 0
25115 1 0
26116 1 0
26117 1 0
27118 1 0
27119 1 0
28120 1 0
28121 1 0
29122 1 0
29123 1 0
30124 1 0
30125 1 0
31126 1 0
31127 1 0
32128 1 0
32129 1 0
33130 1 0
33131 1 0
34132 1 0
34133 1 0
35134 1 0
35135 1 0
36136 1 0
36137 1 0
37138 1 0
37139 1 0
38140 1 0
38141 1 0
39142 1 0
39143 1 0
40144 1 0
40145 1 0
41146 1 0
41147 1 0
42148 1 0
42149 1 0
43150 1 0
43151 1 0
44152 1 0
44153 1 0
45154 1 0
45155 1 0
46156 1 0
46157 1 0
49158 1 0
50159 1 0
51160 1 0
51161 1 0
52162 1 0
53163 1 0
54164 1 0
55165 1 0
56166 1 0
57167 1 0
57168 1 0
58169 1 0
58170 1 0
59171 1 0
59172 1 0
60173 1 0
60174 1 0
61175 1 0
61176 1 0
62177 1 0
62178 1 0
63179 1 0
63180 1 0
64181 1 0
64182 1 0
65183 1 0
65184 1 0
66185 1 0
66186 1 0
67187 1 0
67188 1 0
68189 1 0
68190 1 0
69191 1 0
69192 1 0
70193 1 0
70194 1 0
70195 1 0
M END
3D SDF for HMDB0259475 (Ceramide 1)Mrv1652309122100042D 70 69 0 0 0 0 999 V2000 35.6961 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4105 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1250 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8395 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5539 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2684 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9829 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6974 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4118 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1263 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8408 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5552 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2697 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.9842 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6987 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4131 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1276 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8421 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8421 22.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.5565 21.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.2710 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9855 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6999 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4144 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.1289 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.8434 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.5578 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.2723 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.9868 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7012 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.4157 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.1302 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.8447 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.5591 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.2736 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.9881 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.7025 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4170 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.1315 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.8460 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.5604 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.2749 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.9894 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.7038 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.4183 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.1328 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.8473 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.8473 22.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.5617 21.4341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69.2762 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.2762 22.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.9907 23.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.9907 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.7051 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.4196 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.1341 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.8485 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.5630 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.2775 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.9920 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.7064 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.4209 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.1354 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.8498 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.5643 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.2788 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.9933 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.7077 21.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.7051 22.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.9907 20.6091 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 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 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 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 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 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 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 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 54 69 1 0 0 0 0 53 70 1 0 0 0 0 M END > <DATABASE_ID> HMDB0259475 > <DATABASE_NAME> hmdb > <SMILES> CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C63H125NO6/c1-3-5-7-9-11-13-15-17-28-32-36-40-44-48-52-56-62(68)70-57-53-49-45-41-37-33-30-27-25-23-21-19-18-20-22-24-26-29-31-35-39-43-47-51-55-61(67)64-59(58-65)63(69)60(66)54-50-46-42-38-34-16-14-12-10-8-6-4-2/h59-60,63,65-66,69H,3-58H2,1-2H3,(H,64,67) > <INCHI_KEY> MIUIRGGKIICMBP-UHFFFAOYSA-N > <FORMULA> C63H125NO6 > <MOLECULAR_WEIGHT> 992.694 > <EXACT_MASS> 991.950690749 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 195 > <JCHEM_AVERAGE_POLARIZABILITY> 137.3395951837199 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 26-[(1,3,4-trihydroxyoctadecan-2-yl)carbamoyl]hexacosyl octadecanoate > <ALOGPS_LOGP> 10.20 > <JCHEM_LOGP> 21.260233663999998 > <ALOGPS_LOGS> -7.60 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.441356048878095 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.262014760738769 > <JCHEM_PKA_STRONGEST_BASIC> -1.0449956320412568 > <JCHEM_POLAR_SURFACE_AREA> 116.09000000000002 > <JCHEM_REFRACTIVITY> 301.50769999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 61 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.50e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> 26-[(1,3,4-trihydroxyoctadecan-2-yl)carbamoyl]hexacosyl octadecanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0259475 (Ceramide 1)HMDB0259475
RDKit 3D
Ceramide 1
195194 0 0 0 0 0 0 0 0999 V2000
-25.2599 3.1446 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.8533 3.1787 -1.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.8868 3.8804 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.7655 3.2937 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.3907 1.9155 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.0965 1.3332 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.8698 1.2395 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.5970 0.6489 -1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.3245 -0.7632 -1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.3558 -1.3735 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.8866 -2.8433 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.4773 -2.9664 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5770 -2.1737 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1016 -2.2620 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3401 -1.4055 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8556 -1.3812 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2241 -2.7283 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7429 -2.5904 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1807 -3.2616 -0.2241 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0353 -1.7360 1.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6324 -1.6409 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1002 -0.5984 2.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6439 0.7699 2.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1290 1.2059 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6001 1.3161 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1637 2.3548 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7041 2.5488 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0581 2.9081 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6167 3.2001 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7104 2.2352 1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3069 0.9603 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3637 -0.0022 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9536 -1.3518 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3289 -2.2310 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1100 -1.9359 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 -1.7336 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2573 -1.4166 1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5794 -1.1251 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3058 -2.1478 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8686 -2.4777 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5084 -3.6340 -1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9120 -3.8194 -2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8780 -3.8552 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2677 -4.2718 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8937 -3.4260 -2.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3016 -2.0386 -2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3438 -1.9370 -1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5578 -2.9209 -0.3743 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0779 -0.7566 -0.9499 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1226 -0.4577 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8206 0.7551 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6550 1.8394 -0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3568 -0.0367 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8586 1.0315 -1.6347 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6851 -1.1661 -1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5328 -0.7129 -2.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1233 -2.3880 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3102 -2.4695 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6799 -2.4135 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3053 -1.2797 -1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3743 0.0235 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0502 1.0226 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2631 2.3755 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1404 2.4023 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4745 1.8206 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3934 1.8288 1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6479 3.2177 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2870 4.0465 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5434 5.4562 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2225 6.0610 1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-25.4124 3.9900 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-25.9696 3.3170 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-25.5529 2.1654 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.8504 3.7782 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.4979 2.1787 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.9749 4.1313 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.3517 4.9278 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.7841 3.4501 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.0588 3.9650 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-23.2011 1.1798 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.4193 1.7564 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.2406 1.9947 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.6899 -0.3407 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5870 -0.9665 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4331 -0.7026 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5775 -3.4514 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3807 -3.0676 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3428 -1.4096 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1907 -2.6145 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0017 -0.6595 2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4460 -0.8931 3.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7480 0.6723 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4144 1.5112 2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5182 2.2274 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4762 0.5665 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1212 0.3578 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3359 1.6824 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5269 2.0056 2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6698 3.3377 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2613 1.6253 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1926 3.6083 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5893 4.1417 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7647 2.8301 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1351 2.0023 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4748 0.5538 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7087 1.1812 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0807 -0.1190 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0123 0.4133 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8641 -1.9072 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3239 -1.2542 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 -3.3120 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1454 -2.3888 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1779 -2.9271 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1537 -1.2465 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9883 -0.9888 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 -2.7539 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3578 -2.3178 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9054 -0.6149 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4897 -0.2135 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2592 -0.6818 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 -3.0980 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3887 -1.7388 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7777 -2.5907 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1335 -1.5469 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9160 -3.8782 -2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1114 -4.5459 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1998 -3.0105 -2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0605 -4.7563 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9660 -2.9200 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5708 -4.6489 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8498 -4.4904 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0865 -5.2895 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8137 -3.9745 -2.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2083 -3.3712 -3.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4387 -1.3582 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7612 -1.6168 -3.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8358 0.0518 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3870 -1.2961 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7664 0.9708 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9633 0.5991 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9130 2.4181 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1277 0.2371 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5790 1.6801 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7175 -1.4257 -2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5840 0.2802 -2.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2133 -2.8336 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2721 -3.1696 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2058 -3.4754 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2382 -1.7331 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9272 -3.3263 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4132 -2.6703 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4154 -1.5821 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9415 -1.1156 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9956 -0.1927 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4279 0.4016 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3675 1.1383 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9875 0.5909 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8391 2.9731 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3041 2.9062 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3079 3.4855 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6889 1.9262 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8488 2.3919 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3707 0.7676 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8852 1.2445 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
22.3390 1.3269 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7486 3.7388 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
22.4310 3.1692 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
23.2684 3.6304 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
21.5953 4.1803 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
23.0278 6.0261 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
23.2303 5.4802 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2714 7.1706 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9849 5.8344 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
20.4226 5.7294 0.6425 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 1 0
5 6 1 0
6 7 1 0
7 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
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
50 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
1 71 1 0
1 72 1 0
1 73 1 0
2 74 1 0
2 75 1 0
3 76 1 0
3 77 1 0
4 78 1 0
4 79 1 0
5 80 1 0
5 81 1 0
6 82 1 0
6 83 1 0
7 84 1 0
7 85 1 0
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10 90 1 0
10 91 1 0
11 92 1 0
11 93 1 0
12 94 1 0
12 95 1 0
13 96 1 0
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14 99 1 0
15100 1 0
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16102 1 0
16103 1 0
17104 1 0
17105 1 0
21106 1 0
21107 1 0
22108 1 0
22109 1 0
23110 1 0
23111 1 0
24112 1 0
24113 1 0
25114 1 0
25115 1 0
26116 1 0
26117 1 0
27118 1 0
27119 1 0
28120 1 0
28121 1 0
29122 1 0
29123 1 0
30124 1 0
30125 1 0
31126 1 0
31127 1 0
32128 1 0
32129 1 0
33130 1 0
33131 1 0
34132 1 0
34133 1 0
35134 1 0
35135 1 0
36136 1 0
36137 1 0
37138 1 0
37139 1 0
38140 1 0
38141 1 0
39142 1 0
39143 1 0
40144 1 0
40145 1 0
41146 1 0
41147 1 0
42148 1 0
42149 1 0
43150 1 0
43151 1 0
44152 1 0
44153 1 0
45154 1 0
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49158 1 0
50159 1 0
51160 1 0
51161 1 0
52162 1 0
53163 1 0
54164 1 0
55165 1 0
56166 1 0
57167 1 0
57168 1 0
58169 1 0
58170 1 0
59171 1 0
59172 1 0
60173 1 0
60174 1 0
61175 1 0
61176 1 0
62177 1 0
62178 1 0
63179 1 0
63180 1 0
64181 1 0
64182 1 0
65183 1 0
65184 1 0
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68190 1 0
69191 1 0
69192 1 0
70193 1 0
70194 1 0
70195 1 0
M END
PDB for HMDB0259475 (Ceramide 1)HEADER PROTEIN 12-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-21 0 HETATM 1 C UNK 0 66.633 40.010 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 67.966 40.780 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 69.300 40.010 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 70.634 40.780 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 71.967 40.010 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 73.301 40.780 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 74.635 40.010 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 75.968 40.780 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 77.302 40.010 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 78.636 40.780 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 79.969 40.010 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 81.303 40.780 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 82.637 40.010 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 83.970 40.780 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 85.304 40.010 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 86.638 40.780 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 87.972 40.010 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 89.305 40.780 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 89.305 42.320 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 90.639 40.010 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 91.973 40.780 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 93.306 40.010 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 94.640 40.780 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 95.974 40.010 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 97.307 40.780 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 98.641 40.010 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 99.975 40.780 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 101.308 40.010 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 102.642 40.780 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 103.976 40.010 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 105.309 40.780 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 106.643 40.010 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 107.977 40.780 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 109.310 40.010 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 110.644 40.780 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 111.978 40.010 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 113.311 40.780 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 114.645 40.010 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 115.979 40.780 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 117.312 40.010 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 118.646 40.780 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 119.980 40.010 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 121.313 40.780 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 122.647 40.010 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 123.981 40.780 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 125.315 40.010 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 126.648 40.780 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 126.648 42.320 0.000 0.00 0.00 O+0 HETATM 49 N UNK 0 127.982 40.010 0.000 0.00 0.00 N+0 HETATM 50 C UNK 0 129.316 40.780 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 129.316 42.320 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 130.649 43.090 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 130.649 40.010 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 131.983 40.780 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 133.317 40.010 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 134.650 40.780 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 135.984 40.010 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 137.318 40.780 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 138.651 40.010 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 139.985 40.780 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 141.319 40.010 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 142.652 40.780 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 143.986 40.010 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 145.320 40.780 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 146.653 40.010 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 147.987 40.780 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 149.321 40.010 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 150.654 40.780 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 131.983 42.320 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 130.649 38.470 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 51 53 CONECT 51 50 52 CONECT 52 51 CONECT 53 50 54 70 CONECT 54 53 55 69 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 CONECT 69 54 CONECT 70 53 MASTER 0 0 0 0 0 0 0 0 70 0 138 0 END 3D PDB for HMDB0259475 (Ceramide 1)COMPND HMDB0259475 HETATM 1 C1 UNL 1 -25.260 3.145 -1.229 1.00 0.00 C HETATM 2 C2 UNL 1 -23.853 3.179 -1.741 1.00 0.00 C HETATM 3 C3 UNL 1 -22.887 3.880 -0.815 1.00 0.00 C HETATM 4 C4 UNL 1 -22.765 3.294 0.527 1.00 0.00 C HETATM 5 C5 UNL 1 -22.391 1.915 0.766 1.00 0.00 C HETATM 6 C6 UNL 1 -21.096 1.333 0.335 1.00 0.00 C HETATM 7 C7 UNL 1 -20.870 1.239 -1.132 1.00 0.00 C HETATM 8 C8 UNL 1 -19.597 0.649 -1.562 1.00 0.00 C HETATM 9 C9 UNL 1 -19.324 -0.763 -1.357 1.00 0.00 C HETATM 10 C10 UNL 1 -19.356 -1.373 -0.015 1.00 0.00 C HETATM 11 C11 UNL 1 -18.887 -2.843 -0.082 1.00 0.00 C HETATM 12 C12 UNL 1 -17.477 -2.966 -0.598 1.00 0.00 C HETATM 13 C13 UNL 1 -16.577 -2.174 0.302 1.00 0.00 C HETATM 14 C14 UNL 1 -15.102 -2.262 -0.102 1.00 0.00 C HETATM 15 C15 UNL 1 -14.340 -1.405 0.853 1.00 0.00 C HETATM 16 C16 UNL 1 -12.856 -1.381 0.662 1.00 0.00 C HETATM 17 C17 UNL 1 -12.224 -2.728 0.828 1.00 0.00 C HETATM 18 C18 UNL 1 -10.743 -2.590 0.670 1.00 0.00 C HETATM 19 O1 UNL 1 -10.181 -3.262 -0.224 1.00 0.00 O HETATM 20 O2 UNL 1 -10.035 -1.736 1.510 1.00 0.00 O HETATM 21 C19 UNL 1 -8.632 -1.641 1.369 1.00 0.00 C HETATM 22 C20 UNL 1 -8.100 -0.598 2.360 1.00 0.00 C HETATM 23 C21 UNL 1 -8.644 0.770 2.003 1.00 0.00 C HETATM 24 C22 UNL 1 -8.129 1.206 0.640 1.00 0.00 C HETATM 25 C23 UNL 1 -6.600 1.316 0.655 1.00 0.00 C HETATM 26 C24 UNL 1 -6.164 2.355 1.639 1.00 0.00 C HETATM 27 C25 UNL 1 -4.704 2.549 1.776 1.00 0.00 C HETATM 28 C26 UNL 1 -4.058 2.908 0.451 1.00 0.00 C HETATM 29 C27 UNL 1 -2.617 3.200 0.656 1.00 0.00 C HETATM 30 C28 UNL 1 -1.710 2.235 1.239 1.00 0.00 C HETATM 31 C29 UNL 1 -1.307 0.960 0.632 1.00 0.00 C HETATM 32 C30 UNL 1 -2.364 -0.002 0.305 1.00 0.00 C HETATM 33 C31 UNL 1 -1.954 -1.352 -0.185 1.00 0.00 C HETATM 34 C32 UNL 1 -1.329 -2.231 0.800 1.00 0.00 C HETATM 35 C33 UNL 1 -0.110 -1.936 1.520 1.00 0.00 C HETATM 36 C34 UNL 1 1.141 -1.734 0.631 1.00 0.00 C HETATM 37 C35 UNL 1 2.257 -1.417 1.531 1.00 0.00 C HETATM 38 C36 UNL 1 3.579 -1.125 1.025 1.00 0.00 C HETATM 39 C37 UNL 1 4.306 -2.148 0.248 1.00 0.00 C HETATM 40 C38 UNL 1 3.869 -2.478 -1.125 1.00 0.00 C HETATM 41 C39 UNL 1 4.508 -3.634 -1.774 1.00 0.00 C HETATM 42 C40 UNL 1 5.912 -3.819 -2.091 1.00 0.00 C HETATM 43 C41 UNL 1 6.878 -3.855 -0.960 1.00 0.00 C HETATM 44 C42 UNL 1 8.268 -4.272 -1.467 1.00 0.00 C HETATM 45 C43 UNL 1 8.894 -3.426 -2.465 1.00 0.00 C HETATM 46 C44 UNL 1 9.302 -2.039 -2.158 1.00 0.00 C HETATM 47 C45 UNL 1 10.344 -1.937 -1.107 1.00 0.00 C HETATM 48 O3 UNL 1 10.558 -2.921 -0.374 1.00 0.00 O HETATM 49 N1 UNL 1 11.078 -0.757 -0.950 1.00 0.00 N HETATM 50 C46 UNL 1 12.123 -0.458 -0.022 1.00 0.00 C HETATM 51 C47 UNL 1 11.821 0.755 0.849 1.00 0.00 C HETATM 52 O4 UNL 1 11.655 1.839 -0.025 1.00 0.00 O HETATM 53 C48 UNL 1 13.357 -0.037 -0.880 1.00 0.00 C HETATM 54 O5 UNL 1 12.859 1.031 -1.635 1.00 0.00 O HETATM 55 C49 UNL 1 13.685 -1.166 -1.837 1.00 0.00 C HETATM 56 O6 UNL 1 14.533 -0.713 -2.829 1.00 0.00 O HETATM 57 C50 UNL 1 14.123 -2.388 -1.139 1.00 0.00 C HETATM 58 C51 UNL 1 15.310 -2.469 -0.299 1.00 0.00 C HETATM 59 C52 UNL 1 16.680 -2.413 -0.763 1.00 0.00 C HETATM 60 C53 UNL 1 17.305 -1.280 -1.439 1.00 0.00 C HETATM 61 C54 UNL 1 17.374 0.023 -0.667 1.00 0.00 C HETATM 62 C55 UNL 1 18.050 1.023 -1.566 1.00 0.00 C HETATM 63 C56 UNL 1 18.263 2.375 -1.006 1.00 0.00 C HETATM 64 C57 UNL 1 19.140 2.402 0.230 1.00 0.00 C HETATM 65 C58 UNL 1 20.474 1.821 -0.161 1.00 0.00 C HETATM 66 C59 UNL 1 21.393 1.829 1.008 1.00 0.00 C HETATM 67 C60 UNL 1 21.648 3.218 1.499 1.00 0.00 C HETATM 68 C61 UNL 1 22.287 4.047 0.391 1.00 0.00 C HETATM 69 C62 UNL 1 22.543 5.456 0.916 1.00 0.00 C HETATM 70 C63 UNL 1 21.223 6.061 1.325 1.00 0.00 C HETATM 71 H1 UNL 1 -25.412 3.990 -0.538 1.00 0.00 H HETATM 72 H2 UNL 1 -25.970 3.317 -2.084 1.00 0.00 H HETATM 73 H3 UNL 1 -25.553 2.165 -0.804 1.00 0.00 H HETATM 74 H4 UNL 1 -23.850 3.778 -2.696 1.00 0.00 H HETATM 75 H5 UNL 1 -23.498 2.179 -2.025 1.00 0.00 H HETATM 76 H6 UNL 1 -21.975 4.131 -1.346 1.00 0.00 H HETATM 77 H7 UNL 1 -23.352 4.928 -0.637 1.00 0.00 H HETATM 78 H8 UNL 1 -23.784 3.450 1.028 1.00 0.00 H HETATM 79 H9 UNL 1 -22.059 3.965 1.112 1.00 0.00 H HETATM 80 H10 UNL 1 -23.201 1.180 0.441 1.00 0.00 H HETATM 81 H11 UNL 1 -22.419 1.756 1.903 1.00 0.00 H HETATM 82 H12 UNL 1 -20.241 1.995 0.754 1.00 0.00 H HETATM 83 H13 UNL 1 -20.890 0.370 0.823 1.00 0.00 H HETATM 84 H14 UNL 1 -21.731 0.650 -1.585 1.00 0.00 H HETATM 85 H15 UNL 1 -20.979 2.235 -1.649 1.00 0.00 H HETATM 86 H16 UNL 1 -18.748 1.311 -1.138 1.00 0.00 H HETATM 87 H17 UNL 1 -19.504 0.924 -2.688 1.00 0.00 H HETATM 88 H18 UNL 1 -19.921 -1.422 -2.096 1.00 0.00 H HETATM 89 H19 UNL 1 -18.242 -0.933 -1.731 1.00 0.00 H HETATM 90 H20 UNL 1 -18.850 -0.795 0.737 1.00 0.00 H HETATM 91 H21 UNL 1 -20.439 -1.533 0.341 1.00 0.00 H HETATM 92 H22 UNL 1 -19.632 -3.411 -0.669 1.00 0.00 H HETATM 93 H23 UNL 1 -18.910 -3.242 0.951 1.00 0.00 H HETATM 94 H24 UNL 1 -17.348 -2.745 -1.656 1.00 0.00 H HETATM 95 H25 UNL 1 -17.211 -4.056 -0.486 1.00 0.00 H HETATM 96 H26 UNL 1 -16.662 -2.555 1.348 1.00 0.00 H HETATM 97 H27 UNL 1 -16.874 -1.108 0.349 1.00 0.00 H HETATM 98 H28 UNL 1 -14.990 -1.920 -1.155 1.00 0.00 H HETATM 99 H29 UNL 1 -14.837 -3.326 -0.065 1.00 0.00 H HETATM 100 H30 UNL 1 -14.604 -1.642 1.905 1.00 0.00 H HETATM 101 H31 UNL 1 -14.690 -0.341 0.694 1.00 0.00 H HETATM 102 H32 UNL 1 -12.587 -0.966 -0.347 1.00 0.00 H HETATM 103 H33 UNL 1 -12.433 -0.703 1.430 1.00 0.00 H HETATM 104 H34 UNL 1 -12.578 -3.451 0.085 1.00 0.00 H HETATM 105 H35 UNL 1 -12.381 -3.068 1.877 1.00 0.00 H HETATM 106 H36 UNL 1 -8.343 -1.410 0.336 1.00 0.00 H HETATM 107 H37 UNL 1 -8.191 -2.615 1.644 1.00 0.00 H HETATM 108 H38 UNL 1 -7.002 -0.659 2.330 1.00 0.00 H HETATM 109 H39 UNL 1 -8.446 -0.893 3.351 1.00 0.00 H HETATM 110 H40 UNL 1 -9.748 0.672 1.904 1.00 0.00 H HETATM 111 H41 UNL 1 -8.414 1.511 2.747 1.00 0.00 H HETATM 112 H42 UNL 1 -8.518 2.227 0.475 1.00 0.00 H HETATM 113 H43 UNL 1 -8.476 0.567 -0.183 1.00 0.00 H HETATM 114 H44 UNL 1 -6.121 0.358 0.837 1.00 0.00 H HETATM 115 H45 UNL 1 -6.336 1.682 -0.380 1.00 0.00 H HETATM 116 H46 UNL 1 -6.527 2.006 2.655 1.00 0.00 H HETATM 117 H47 UNL 1 -6.670 3.338 1.466 1.00 0.00 H HETATM 118 H48 UNL 1 -4.261 1.625 2.215 1.00 0.00 H HETATM 119 H49 UNL 1 -4.472 3.373 2.523 1.00 0.00 H HETATM 120 H50 UNL 1 -4.327 2.219 -0.326 1.00 0.00 H HETATM 121 H51 UNL 1 -4.519 3.906 0.118 1.00 0.00 H HETATM 122 H52 UNL 1 -2.193 3.608 -0.324 1.00 0.00 H HETATM 123 H53 UNL 1 -2.589 4.142 1.301 1.00 0.00 H HETATM 124 H54 UNL 1 -0.765 2.830 1.547 1.00 0.00 H HETATM 125 H55 UNL 1 -2.135 2.002 2.299 1.00 0.00 H HETATM 126 H56 UNL 1 -0.475 0.554 1.255 1.00 0.00 H HETATM 127 H57 UNL 1 -0.709 1.181 -0.357 1.00 0.00 H HETATM 128 H58 UNL 1 -3.081 -0.119 1.161 1.00 0.00 H HETATM 129 H59 UNL 1 -3.012 0.413 -0.532 1.00 0.00 H HETATM 130 H60 UNL 1 -2.864 -1.907 -0.597 1.00 0.00 H HETATM 131 H61 UNL 1 -1.324 -1.254 -1.135 1.00 0.00 H HETATM 132 H62 UNL 1 -1.296 -3.312 0.395 1.00 0.00 H HETATM 133 H63 UNL 1 -2.145 -2.389 1.617 1.00 0.00 H HETATM 134 H64 UNL 1 0.178 -2.927 2.064 1.00 0.00 H HETATM 135 H65 UNL 1 -0.154 -1.247 2.354 1.00 0.00 H HETATM 136 H66 UNL 1 0.988 -0.989 -0.131 1.00 0.00 H HETATM 137 H67 UNL 1 1.214 -2.754 0.138 1.00 0.00 H HETATM 138 H68 UNL 1 2.358 -2.318 2.267 1.00 0.00 H HETATM 139 H69 UNL 1 1.905 -0.615 2.291 1.00 0.00 H HETATM 140 H70 UNL 1 3.490 -0.213 0.337 1.00 0.00 H HETATM 141 H71 UNL 1 4.259 -0.682 1.841 1.00 0.00 H HETATM 142 H72 UNL 1 4.453 -3.098 0.855 1.00 0.00 H HETATM 143 H73 UNL 1 5.389 -1.739 0.226 1.00 0.00 H HETATM 144 H74 UNL 1 2.778 -2.591 -1.226 1.00 0.00 H HETATM 145 H75 UNL 1 4.134 -1.547 -1.814 1.00 0.00 H HETATM 146 H76 UNL 1 3.916 -3.878 -2.761 1.00 0.00 H HETATM 147 H77 UNL 1 4.111 -4.546 -1.160 1.00 0.00 H HETATM 148 H78 UNL 1 6.200 -3.011 -2.842 1.00 0.00 H HETATM 149 H79 UNL 1 6.060 -4.756 -2.737 1.00 0.00 H HETATM 150 H80 UNL 1 6.966 -2.920 -0.416 1.00 0.00 H HETATM 151 H81 UNL 1 6.571 -4.649 -0.253 1.00 0.00 H HETATM 152 H82 UNL 1 8.850 -4.490 -0.551 1.00 0.00 H HETATM 153 H83 UNL 1 8.087 -5.290 -1.924 1.00 0.00 H HETATM 154 H84 UNL 1 9.814 -3.975 -2.857 1.00 0.00 H HETATM 155 H85 UNL 1 8.208 -3.371 -3.362 1.00 0.00 H HETATM 156 H86 UNL 1 8.439 -1.358 -1.941 1.00 0.00 H HETATM 157 H87 UNL 1 9.761 -1.617 -3.096 1.00 0.00 H HETATM 158 H88 UNL 1 10.836 0.052 -1.614 1.00 0.00 H HETATM 159 H89 UNL 1 12.387 -1.296 0.645 1.00 0.00 H HETATM 160 H90 UNL 1 12.766 0.971 1.413 1.00 0.00 H HETATM 161 H91 UNL 1 10.963 0.599 1.513 1.00 0.00 H HETATM 162 H92 UNL 1 10.913 2.418 0.211 1.00 0.00 H HETATM 163 H93 UNL 1 14.128 0.237 -0.185 1.00 0.00 H HETATM 164 H94 UNL 1 13.579 1.680 -1.824 1.00 0.00 H HETATM 165 H95 UNL 1 12.717 -1.426 -2.366 1.00 0.00 H HETATM 166 H96 UNL 1 14.584 0.280 -2.898 1.00 0.00 H HETATM 167 H97 UNL 1 13.213 -2.834 -0.619 1.00 0.00 H HETATM 168 H98 UNL 1 14.272 -3.170 -1.974 1.00 0.00 H HETATM 169 H99 UNL 1 15.206 -3.475 0.280 1.00 0.00 H HETATM 170 HA0 UNL 1 15.238 -1.733 0.586 1.00 0.00 H HETATM 171 HA1 UNL 1 16.927 -3.326 -1.438 1.00 0.00 H HETATM 172 HA2 UNL 1 17.413 -2.670 0.112 1.00 0.00 H HETATM 173 HA3 UNL 1 18.415 -1.582 -1.660 1.00 0.00 H HETATM 174 HA4 UNL 1 16.942 -1.116 -2.456 1.00 0.00 H HETATM 175 HA5 UNL 1 17.996 -0.193 0.235 1.00 0.00 H HETATM 176 HA6 UNL 1 16.428 0.402 -0.311 1.00 0.00 H HETATM 177 HA7 UNL 1 17.367 1.138 -2.461 1.00 0.00 H HETATM 178 HA8 UNL 1 18.987 0.591 -2.009 1.00 0.00 H HETATM 179 HA9 UNL 1 18.839 2.973 -1.774 1.00 0.00 H HETATM 180 HB0 UNL 1 17.304 2.906 -0.855 1.00 0.00 H HETATM 181 HB1 UNL 1 19.308 3.486 0.460 1.00 0.00 H HETATM 182 HB2 UNL 1 18.689 1.926 1.097 1.00 0.00 H HETATM 183 HB3 UNL 1 20.849 2.392 -1.044 1.00 0.00 H HETATM 184 HB4 UNL 1 20.371 0.768 -0.524 1.00 0.00 H HETATM 185 HB5 UNL 1 20.885 1.244 1.826 1.00 0.00 H HETATM 186 HB6 UNL 1 22.339 1.327 0.710 1.00 0.00 H HETATM 187 HB7 UNL 1 20.749 3.739 1.836 1.00 0.00 H HETATM 188 HB8 UNL 1 22.431 3.169 2.300 1.00 0.00 H HETATM 189 HB9 UNL 1 23.268 3.630 0.087 1.00 0.00 H HETATM 190 HC0 UNL 1 21.595 4.180 -0.477 1.00 0.00 H HETATM 191 HC1 UNL 1 23.028 6.026 0.091 1.00 0.00 H HETATM 192 HC2 UNL 1 23.230 5.480 1.763 1.00 0.00 H HETATM 193 HC3 UNL 1 21.271 7.171 1.219 1.00 0.00 H HETATM 194 HC4 UNL 1 20.985 5.834 2.378 1.00 0.00 H HETATM 195 HC5 UNL 1 20.423 5.729 0.642 1.00 0.00 H CONECT 1 2 71 72 73 CONECT 2 3 74 75 CONECT 3 4 76 77 CONECT 4 5 78 79 CONECT 5 6 80 81 CONECT 6 7 82 83 CONECT 7 8 84 85 CONECT 8 9 86 87 CONECT 9 10 88 89 CONECT 10 11 90 91 CONECT 11 12 92 93 CONECT 12 13 94 95 CONECT 13 14 96 97 CONECT 14 15 98 99 CONECT 15 16 100 101 CONECT 16 17 102 103 CONECT 17 18 104 105 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 106 107 CONECT 22 23 108 109 CONECT 23 24 110 111 CONECT 24 25 112 113 CONECT 25 26 114 115 CONECT 26 27 116 117 CONECT 27 28 118 119 CONECT 28 29 120 121 CONECT 29 30 122 123 CONECT 30 31 124 125 CONECT 31 32 126 127 CONECT 32 33 128 129 CONECT 33 34 130 131 CONECT 34 35 132 133 CONECT 35 36 134 135 CONECT 36 37 136 137 CONECT 37 38 138 139 CONECT 38 39 140 141 CONECT 39 40 142 143 CONECT 40 41 144 145 CONECT 41 42 146 147 CONECT 42 43 148 149 CONECT 43 44 150 151 CONECT 44 45 152 153 CONECT 45 46 154 155 CONECT 46 47 156 157 CONECT 47 48 48 49 CONECT 49 50 158 CONECT 50 51 53 159 CONECT 51 52 160 161 CONECT 52 162 CONECT 53 54 55 163 CONECT 54 164 CONECT 55 56 57 165 CONECT 56 166 CONECT 57 58 167 168 CONECT 58 59 169 170 CONECT 59 60 171 172 CONECT 60 61 173 174 CONECT 61 62 175 176 CONECT 62 63 177 178 CONECT 63 64 179 180 CONECT 64 65 181 182 CONECT 65 66 183 184 CONECT 66 67 185 186 CONECT 67 68 187 188 CONECT 68 69 189 190 CONECT 69 70 191 192 CONECT 70 193 194 195 END SMILES for HMDB0259475 (Ceramide 1)CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC INCHI for HMDB0259475 (Ceramide 1)InChI=1S/C63H125NO6/c1-3-5-7-9-11-13-15-17-28-32-36-40-44-48-52-56-62(68)70-57-53-49-45-41-37-33-30-27-25-23-21-19-18-20-22-24-26-29-31-35-39-43-47-51-55-61(67)64-59(58-65)63(69)60(66)54-50-46-42-38-34-16-14-12-10-8-6-4-2/h59-60,63,65-66,69H,3-58H2,1-2H3,(H,64,67) 3D Structure for HMDB0259475 (Ceramide 1) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H125NO6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 992.694 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 991.950690749 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 26-[(1,3,4-trihydroxyoctadecan-2-yl)carbamoyl]hexacosyl octadecanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 26-[(1,3,4-trihydroxyoctadecan-2-yl)carbamoyl]hexacosyl octadecanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H125NO6/c1-3-5-7-9-11-13-15-17-28-32-36-40-44-48-52-56-62(68)70-57-53-49-45-41-37-33-30-27-25-23-21-19-18-20-22-24-26-29-31-35-39-43-47-51-55-61(67)64-59(58-65)63(69)60(66)54-50-46-42-38-34-16-14-12-10-8-6-4-2/h59-60,63,65-66,69H,3-58H2,1-2H3,(H,64,67) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MIUIRGGKIICMBP-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Ceramides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Phytoceramides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic acyclic 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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Retention TimesUnderivatized
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 12047665 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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