Showing metabocard for Heptacarboxylic porphyrin (HMDB0256515)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Detected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-11 17:01:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-26 23:12:13 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0256515 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Heptacarboxylic porphyrin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Based on a literature review very few articles have been published on Heptacarboxylic porphyrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Heptacarboxylic porphyrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Heptacarboxylic porphyrin 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 HMDB0256515 (Heptacarboxylic porphyrin)Mrv1652309112119012D 57 61 0 0 0 0 999 V2000 -2.8562 -1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 0.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.8567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -2.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -0.8709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 -2.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 -3.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 -4.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 -4.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9404 -4.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 -0.1955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2056 -1.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3624 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1776 1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 1.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 0.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 2.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 3.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 3.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 4.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 0.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0713 0.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 1.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 2.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 3.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3026 4.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 4.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 -2.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 -3.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 -4.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -4.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 -4.7094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 21 23 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 14 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 13 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 10 42 1 0 0 0 0 42 43 2 0 0 0 0 8 43 1 0 0 0 0 43 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 42 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 3 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 M END 3D MOL for HMDB0256515 (Heptacarboxylic porphyrin)HMDB0256515 RDKit 3D Heptacarboxylic porphyrin 95 99 0 0 0 0 0 0 0 0999 V2000 -0.0571 -5.6295 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 -4.2822 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 -3.9191 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8704 -4.8378 -1.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9017 -5.2503 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9047 -6.1320 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4183 -5.7855 -2.6803 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2541 -7.3214 -0.9805 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 -2.5568 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1688 -1.6689 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 -0.2736 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0455 0.5007 -1.4795 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 1.7554 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 2.8616 -1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0716 2.7465 -0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 1.7329 -1.1688 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 1.9645 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 1.1581 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2962 -0.2070 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 -0.8698 -0.2499 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 -2.1519 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 -3.0316 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -3.0942 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9107 -2.1146 -0.3438 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7793 -2.3437 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 -3.6428 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -4.0977 1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3689 -5.2643 2.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -3.2872 2.6141 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3428 -1.1767 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 -0.8818 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 0.0079 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 0.3325 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9118 1.1365 2.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4124 -0.2275 0.3427 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 3.1736 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 3.8355 0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0934 4.4779 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 4.4787 -1.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 5.1471 0.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 3.6595 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2691 4.9716 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 6.0809 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0946 7.3710 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 7.4596 1.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 8.5697 -0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 1.7599 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9810 2.9374 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7678 3.7583 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 3.4299 -1.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4370 4.8813 0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 0.5063 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0488 0.1161 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5761 -0.5802 1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7375 -0.9807 2.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5892 -1.6139 3.8433 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0184 -0.6488 2.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 -5.7761 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 -5.6189 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 -6.4371 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 -5.6801 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3659 -4.2266 -2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 -4.4114 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 -5.8569 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1747 -8.2147 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1201 -2.1439 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 0.1869 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 3.8397 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 0.8761 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 1.5933 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 -3.9359 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 -4.4428 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 -3.6427 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 -2.5468 3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3564 -1.8148 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 -0.4051 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4876 0.9121 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 -0.4914 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1769 -0.5665 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6911 2.9837 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 4.4706 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6857 4.6369 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 4.8039 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 5.1934 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 5.8442 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 6.2788 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 8.5506 -1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 2.5279 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1417 3.5621 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3140 4.8245 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6498 0.9620 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6461 -0.5649 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9466 0.0780 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9339 -1.4607 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2557 -0.8270 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 3 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 21 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 25 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 17 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 36 41 2 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 13 47 2 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 47 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 23 2 1 0 24 9 1 0 52 11 2 0 41 15 1 0 30 19 1 0 1 58 1 0 1 59 1 0 1 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 8 65 1 0 10 66 1 0 12 67 1 0 14 68 1 0 16 69 1 0 18 70 1 0 22 71 1 0 26 72 1 0 26 73 1 0 29 74 1 0 31 75 1 0 31 76 1 0 32 77 1 0 32 78 1 0 35 79 1 0 37 80 1 0 37 81 1 0 40 82 1 0 42 83 1 0 42 84 1 0 43 85 1 0 43 86 1 0 46 87 1 0 48 88 1 0 48 89 1 0 51 90 1 0 53 91 1 0 53 92 1 0 54 93 1 0 54 94 1 0 57 95 1 0 M END 3D SDF for HMDB0256515 (Heptacarboxylic porphyrin)Mrv1652309112119012D 57 61 0 0 0 0 999 V2000 -2.8562 -1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -0.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 0.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 0.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.8567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -0.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -2.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -0.8709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 -2.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 -3.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 -4.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 -4.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9404 -4.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 -0.1955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2056 -1.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3624 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1776 1.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 1.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 0.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 2.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 3.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 3.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 4.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 0.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0713 0.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 1.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6046 2.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 3.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 3.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3026 4.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 4.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 -2.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 -3.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 -4.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -4.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4044 -4.7094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 4 22 1 0 0 0 0 21 23 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 19 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 14 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 13 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 10 42 1 0 0 0 0 42 43 2 0 0 0 0 8 43 1 0 0 0 0 43 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 42 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 3 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 M END > <DATABASE_ID> HMDB0256515 > <DATABASE_NAME> hmdb > <SMILES> CC1=C(CCC(O)=O)C2=N\C\1=C/C1=N/C(=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N/C(=C\2)C(CCC(O)=O)=C3CC(O)=O)/C(CCC(O)=O)=C1CC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-27-20(4-8-35(48)49)23(11-38(54)55)31(42-27)16-29-21(5-9-36(50)51)24(12-39(56)57)32(43-29)15-28-19(3-7-34(46)47)22(10-37(52)53)30(41-28)13-25(17)40-26/h13-16,42-43H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13-,26-14-,27-14-,28-15-,29-16-,30-13-,31-16-,32-15- > <INCHI_KEY> COSSFDPRQXSPBP-PKXAPQLQSA-N > <FORMULA> C39H38N4O14 > <MOLECULAR_WEIGHT> 786.747 > <EXACT_MASS> 786.23845192 > <JCHEM_ACCEPTOR_COUNT> 16 > <JCHEM_ATOM_COUNT> 95 > <JCHEM_AVERAGE_POLARIZABILITY> 82.43022728255036 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-[10,15,20-tris(2-carboxyethyl)-9,14,19-tris(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid > <ALOGPS_LOGP> 1.17 > <JCHEM_LOGP> 2.908829809487841 > <ALOGPS_LOGS> -4.31 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -7 > <JCHEM_PKA> 3.581496924780192 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.2111151124659485 > <JCHEM_PKA_STRONGEST_BASIC> 5.106673299172446 > <JCHEM_POLAR_SURFACE_AREA> 318.46 > <JCHEM_REFRACTIVITY> 195.05500000000018 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.87e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-[10,15,20-tris(2-carboxyethyl)-9,14,19-tris(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0256515 (Heptacarboxylic porphyrin)HMDB0256515 RDKit 3D Heptacarboxylic porphyrin 95 99 0 0 0 0 0 0 0 0999 V2000 -0.0571 -5.6295 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 -4.2822 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 -3.9191 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8704 -4.8378 -1.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9017 -5.2503 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9047 -6.1320 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4183 -5.7855 -2.6803 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2541 -7.3214 -0.9805 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 -2.5568 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1688 -1.6689 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 -0.2736 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0455 0.5007 -1.4795 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 1.7554 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 2.8616 -1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0716 2.7465 -0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 1.7329 -1.1688 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 1.9645 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 1.1581 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2962 -0.2070 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 -0.8698 -0.2499 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 -2.1519 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 -3.0316 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -3.0942 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9107 -2.1146 -0.3438 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7793 -2.3437 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 -3.6428 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -4.0977 1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3689 -5.2643 2.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -3.2872 2.6141 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3428 -1.1767 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 -0.8818 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 0.0079 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 0.3325 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9118 1.1365 2.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4124 -0.2275 0.3427 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 3.1736 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 3.8355 0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0934 4.4779 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 4.4787 -1.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 5.1471 0.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 3.6595 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2691 4.9716 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 6.0809 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0946 7.3710 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 7.4596 1.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 8.5697 -0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 1.7599 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9810 2.9374 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7678 3.7583 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 3.4299 -1.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4370 4.8813 0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 0.5063 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0488 0.1161 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5761 -0.5802 1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7375 -0.9807 2.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5892 -1.6139 3.8433 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0184 -0.6488 2.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 -5.7761 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 -5.6189 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 -6.4371 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 -5.6801 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3659 -4.2266 -2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 -4.4114 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 -5.8569 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1747 -8.2147 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1201 -2.1439 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 0.1869 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 3.8397 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 0.8761 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 1.5933 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 -3.9359 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 -4.4428 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 -3.6427 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 -2.5468 3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3564 -1.8148 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 -0.4051 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4876 0.9121 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 -0.4914 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1769 -0.5665 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6911 2.9837 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 4.4706 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6857 4.6369 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 4.8039 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 5.1934 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 5.8442 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 6.2788 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 8.5506 -1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 2.5279 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1417 3.5621 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3140 4.8245 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6498 0.9620 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6461 -0.5649 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9466 0.0780 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9339 -1.4607 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2557 -0.8270 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 3 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 21 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 25 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 17 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 36 41 2 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 13 47 2 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 47 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 23 2 1 0 24 9 1 0 52 11 2 0 41 15 1 0 30 19 1 0 1 58 1 0 1 59 1 0 1 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 8 65 1 0 10 66 1 0 12 67 1 0 14 68 1 0 16 69 1 0 18 70 1 0 22 71 1 0 26 72 1 0 26 73 1 0 29 74 1 0 31 75 1 0 31 76 1 0 32 77 1 0 32 78 1 0 35 79 1 0 37 80 1 0 37 81 1 0 40 82 1 0 42 83 1 0 42 84 1 0 43 85 1 0 43 86 1 0 46 87 1 0 48 88 1 0 48 89 1 0 51 90 1 0 53 91 1 0 53 92 1 0 54 93 1 0 54 94 1 0 57 95 1 0 M END PDB for HMDB0256515 (Heptacarboxylic porphyrin)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 -5.332 -3.080 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.814 -2.821 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.766 -3.850 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.352 -3.072 0.000 0.00 0.00 C+0 HETATM 5 N UNK 0 -1.583 -1.653 0.000 0.00 0.00 N+0 HETATM 6 C UNK 0 -3.115 -1.393 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.837 -0.088 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.139 1.339 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 -1.666 1.625 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 -1.351 3.104 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.009 3.826 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.327 3.127 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.741 3.850 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.789 2.821 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.036 1.393 0.000 0.00 0.00 C+0 HETATM 16 N UNK 0 1.613 1.599 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 3.813 0.033 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 3.114 -1.284 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 3.837 -2.754 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.808 -3.801 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.326 -3.104 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.021 -3.826 0.000 0.00 0.00 C+0 HETATM 23 N UNK 0 1.587 -1.626 0.000 0.00 0.00 N+0 HETATM 24 C UNK 0 3.080 -5.317 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.902 -6.310 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.174 -7.826 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 0.997 -8.819 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 3.622 -8.349 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 5.358 -2.998 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 6.330 -1.804 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 5.782 -0.365 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 7.850 -2.049 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 5.310 3.057 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.276 1.858 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 7.798 2.095 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 8.354 3.531 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 8.764 0.896 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 2.975 5.372 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 1.773 6.335 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 0.338 5.776 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 2.007 7.857 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.723 3.748 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.807 2.645 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.329 2.878 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.292 1.677 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.733 0.242 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -7.814 1.910 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -2.995 5.263 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.444 5.785 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.716 7.301 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.165 7.823 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -3.540 8.295 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -2.977 -5.375 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.761 -6.320 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.971 -7.846 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.397 -8.427 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -0.755 -8.791 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 6 CONECT 3 2 4 53 CONECT 4 3 5 22 CONECT 5 4 6 CONECT 6 5 2 7 CONECT 7 6 8 CONECT 8 7 9 43 CONECT 9 8 10 CONECT 10 9 11 42 CONECT 11 10 12 CONECT 12 11 13 16 CONECT 13 12 14 38 CONECT 14 13 15 33 CONECT 15 14 16 17 CONECT 16 15 12 CONECT 17 15 18 CONECT 18 17 19 23 CONECT 19 18 20 29 CONECT 20 19 21 24 CONECT 21 20 22 23 CONECT 22 21 4 CONECT 23 21 18 CONECT 24 20 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 CONECT 29 19 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 14 34 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 CONECT 38 13 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 10 43 48 CONECT 43 42 8 44 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 CONECT 48 42 49 CONECT 49 48 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 CONECT 53 3 54 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 MASTER 0 0 0 0 0 0 0 0 57 0 122 0 END 3D PDB for HMDB0256515 (Heptacarboxylic porphyrin)COMPND HMDB0256515 HETATM 1 C1 UNL 1 -0.057 -5.629 -1.280 1.00 0.00 C HETATM 2 C2 UNL 1 -0.657 -4.282 -1.015 1.00 0.00 C HETATM 3 C3 UNL 1 -1.896 -3.919 -1.290 1.00 0.00 C HETATM 4 C4 UNL 1 -2.870 -4.838 -1.973 1.00 0.00 C HETATM 5 C5 UNL 1 -3.902 -5.250 -0.959 1.00 0.00 C HETATM 6 C6 UNL 1 -4.905 -6.132 -1.595 1.00 0.00 C HETATM 7 O1 UNL 1 -5.418 -5.786 -2.680 1.00 0.00 O HETATM 8 O2 UNL 1 -5.254 -7.321 -0.981 1.00 0.00 O HETATM 9 C7 UNL 1 -2.085 -2.557 -0.879 1.00 0.00 C HETATM 10 C8 UNL 1 -3.169 -1.669 -0.968 1.00 0.00 C HETATM 11 C9 UNL 1 -3.014 -0.274 -0.942 1.00 0.00 C HETATM 12 N1 UNL 1 -2.045 0.501 -1.480 1.00 0.00 N HETATM 13 C10 UNL 1 -2.230 1.755 -1.003 1.00 0.00 C HETATM 14 C11 UNL 1 -1.342 2.862 -1.086 1.00 0.00 C HETATM 15 C12 UNL 1 0.072 2.747 -0.838 1.00 0.00 C HETATM 16 N2 UNL 1 0.884 1.733 -1.169 1.00 0.00 N HETATM 17 C13 UNL 1 2.072 1.965 -0.579 1.00 0.00 C HETATM 18 C14 UNL 1 3.224 1.158 -0.555 1.00 0.00 C HETATM 19 C15 UNL 1 3.296 -0.207 -0.296 1.00 0.00 C HETATM 20 N3 UNL 1 2.124 -0.870 -0.250 1.00 0.00 N HETATM 21 C16 UNL 1 2.297 -2.152 -0.008 1.00 0.00 C HETATM 22 C17 UNL 1 1.273 -3.032 0.094 1.00 0.00 C HETATM 23 C18 UNL 1 -0.008 -3.094 -0.390 1.00 0.00 C HETATM 24 N4 UNL 1 -0.911 -2.115 -0.344 1.00 0.00 N HETATM 25 C19 UNL 1 3.779 -2.344 0.117 1.00 0.00 C HETATM 26 C20 UNL 1 4.414 -3.643 0.374 1.00 0.00 C HETATM 27 C21 UNL 1 4.046 -4.098 1.736 1.00 0.00 C HETATM 28 O3 UNL 1 4.369 -5.264 2.112 1.00 0.00 O HETATM 29 O4 UNL 1 3.361 -3.287 2.614 1.00 0.00 O HETATM 30 C22 UNL 1 4.343 -1.177 -0.057 1.00 0.00 C HETATM 31 C23 UNL 1 5.790 -0.882 -0.026 1.00 0.00 C HETATM 32 C24 UNL 1 6.075 0.008 1.161 1.00 0.00 C HETATM 33 C25 UNL 1 7.525 0.333 1.226 1.00 0.00 C HETATM 34 O5 UNL 1 7.912 1.137 2.120 1.00 0.00 O HETATM 35 O6 UNL 1 8.412 -0.228 0.343 1.00 0.00 O HETATM 36 C26 UNL 1 2.031 3.174 0.147 1.00 0.00 C HETATM 37 C27 UNL 1 3.127 3.835 0.949 1.00 0.00 C HETATM 38 C28 UNL 1 4.093 4.478 0.051 1.00 0.00 C HETATM 39 O7 UNL 1 4.021 4.479 -1.202 1.00 0.00 O HETATM 40 O8 UNL 1 5.187 5.147 0.609 1.00 0.00 O HETATM 41 C29 UNL 1 0.762 3.660 -0.025 1.00 0.00 C HETATM 42 C30 UNL 1 0.269 4.972 0.536 1.00 0.00 C HETATM 43 C31 UNL 1 0.400 6.081 -0.471 1.00 0.00 C HETATM 44 C32 UNL 1 -0.095 7.371 0.075 1.00 0.00 C HETATM 45 O9 UNL 1 -0.632 7.460 1.221 1.00 0.00 O HETATM 46 O10 UNL 1 0.007 8.570 -0.648 1.00 0.00 O HETATM 47 C33 UNL 1 -3.356 1.760 -0.170 1.00 0.00 C HETATM 48 C34 UNL 1 -3.981 2.937 0.550 1.00 0.00 C HETATM 49 C35 UNL 1 -4.768 3.758 -0.367 1.00 0.00 C HETATM 50 O11 UNL 1 -4.839 3.430 -1.579 1.00 0.00 O HETATM 51 O12 UNL 1 -5.437 4.881 0.056 1.00 0.00 O HETATM 52 C36 UNL 1 -3.840 0.506 -0.129 1.00 0.00 C HETATM 53 C37 UNL 1 -5.049 0.116 0.677 1.00 0.00 C HETATM 54 C38 UNL 1 -4.576 -0.580 1.932 1.00 0.00 C HETATM 55 C39 UNL 1 -5.738 -0.981 2.769 1.00 0.00 C HETATM 56 O13 UNL 1 -5.589 -1.614 3.843 1.00 0.00 O HETATM 57 O14 UNL 1 -7.018 -0.649 2.361 1.00 0.00 O HETATM 58 H1 UNL 1 0.042 -5.776 -2.360 1.00 0.00 H HETATM 59 H2 UNL 1 0.979 -5.619 -0.864 1.00 0.00 H HETATM 60 H3 UNL 1 -0.602 -6.437 -0.754 1.00 0.00 H HETATM 61 H4 UNL 1 -2.308 -5.680 -2.383 1.00 0.00 H HETATM 62 H5 UNL 1 -3.366 -4.227 -2.764 1.00 0.00 H HETATM 63 H6 UNL 1 -4.424 -4.411 -0.496 1.00 0.00 H HETATM 64 H7 UNL 1 -3.379 -5.857 -0.173 1.00 0.00 H HETATM 65 H8 UNL 1 -5.175 -8.215 -1.488 1.00 0.00 H HETATM 66 H9 UNL 1 -4.120 -2.144 -1.032 1.00 0.00 H HETATM 67 H10 UNL 1 -1.307 0.187 -2.250 1.00 0.00 H HETATM 68 H11 UNL 1 -1.723 3.840 -1.287 1.00 0.00 H HETATM 69 H12 UNL 1 0.681 0.876 -1.851 1.00 0.00 H HETATM 70 H13 UNL 1 4.234 1.593 -0.740 1.00 0.00 H HETATM 71 H14 UNL 1 1.539 -3.936 0.732 1.00 0.00 H HETATM 72 H15 UNL 1 4.001 -4.443 -0.316 1.00 0.00 H HETATM 73 H16 UNL 1 5.491 -3.643 0.207 1.00 0.00 H HETATM 74 H17 UNL 1 3.772 -2.547 3.137 1.00 0.00 H HETATM 75 H18 UNL 1 6.356 -1.815 0.048 1.00 0.00 H HETATM 76 H19 UNL 1 6.039 -0.405 -0.981 1.00 0.00 H HETATM 77 H20 UNL 1 5.488 0.912 1.085 1.00 0.00 H HETATM 78 H21 UNL 1 5.780 -0.491 2.117 1.00 0.00 H HETATM 79 H22 UNL 1 8.177 -0.567 -0.568 1.00 0.00 H HETATM 80 H23 UNL 1 3.691 2.984 1.443 1.00 0.00 H HETATM 81 H24 UNL 1 2.661 4.471 1.690 1.00 0.00 H HETATM 82 H25 UNL 1 5.686 4.637 1.356 1.00 0.00 H HETATM 83 H26 UNL 1 -0.795 4.804 0.806 1.00 0.00 H HETATM 84 H27 UNL 1 0.811 5.193 1.463 1.00 0.00 H HETATM 85 H28 UNL 1 -0.010 5.844 -1.465 1.00 0.00 H HETATM 86 H29 UNL 1 1.501 6.279 -0.670 1.00 0.00 H HETATM 87 H30 UNL 1 0.205 8.551 -1.637 1.00 0.00 H HETATM 88 H31 UNL 1 -4.522 2.528 1.417 1.00 0.00 H HETATM 89 H32 UNL 1 -3.142 3.562 0.981 1.00 0.00 H HETATM 90 H33 UNL 1 -6.314 4.824 0.544 1.00 0.00 H HETATM 91 H34 UNL 1 -5.650 0.962 0.935 1.00 0.00 H HETATM 92 H35 UNL 1 -5.646 -0.565 0.034 1.00 0.00 H HETATM 93 H36 UNL 1 -3.947 0.078 2.562 1.00 0.00 H HETATM 94 H37 UNL 1 -3.934 -1.461 1.688 1.00 0.00 H HETATM 95 H38 UNL 1 -7.256 -0.827 1.396 1.00 0.00 H CONECT 1 2 58 59 60 CONECT 2 3 3 23 CONECT 3 4 9 CONECT 4 5 61 62 CONECT 5 6 63 64 CONECT 6 7 7 8 CONECT 8 65 CONECT 9 10 10 24 CONECT 10 11 66 CONECT 11 12 52 52 CONECT 12 13 67 CONECT 13 14 47 47 CONECT 14 15 15 68 CONECT 15 16 41 CONECT 16 17 69 CONECT 17 18 18 36 CONECT 18 19 70 CONECT 19 20 20 30 CONECT 20 21 CONECT 21 22 22 25 CONECT 22 23 71 CONECT 23 24 24 CONECT 25 26 30 30 CONECT 26 27 72 73 CONECT 27 28 28 29 CONECT 29 74 CONECT 30 31 CONECT 31 32 75 76 CONECT 32 33 77 78 CONECT 33 34 34 35 CONECT 35 79 CONECT 36 37 41 41 CONECT 37 38 80 81 CONECT 38 39 39 40 CONECT 40 82 CONECT 41 42 CONECT 42 43 83 84 CONECT 43 44 85 86 CONECT 44 45 45 46 CONECT 46 87 CONECT 47 48 52 CONECT 48 49 88 89 CONECT 49 50 50 51 CONECT 51 90 CONECT 52 53 CONECT 53 54 91 92 CONECT 54 55 93 94 CONECT 55 56 56 57 CONECT 57 95 END SMILES for HMDB0256515 (Heptacarboxylic porphyrin)CC1=C(CCC(O)=O)C2=N\C\1=C/C1=N/C(=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N/C(=C\2)C(CCC(O)=O)=C3CC(O)=O)/C(CCC(O)=O)=C1CC(O)=O INCHI for HMDB0256515 (Heptacarboxylic porphyrin)InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-27-20(4-8-35(48)49)23(11-38(54)55)31(42-27)16-29-21(5-9-36(50)51)24(12-39(56)57)32(43-29)15-28-19(3-7-34(46)47)22(10-37(52)53)30(41-28)13-25(17)40-26/h13-16,42-43H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13-,26-14-,27-14-,28-15-,29-16-,30-13-,31-16-,32-15- 3D Structure for HMDB0256515 (Heptacarboxylic porphyrin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C39H38N4O14 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 786.747 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 786.23845192 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-[10,15,20-tris(2-carboxyethyl)-9,14,19-tris(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-[10,15,20-tris(2-carboxyethyl)-9,14,19-tris(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1=C(CCC(O)=O)C2=N\C\1=C/C1=N/C(=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N/C(=C\2)C(CCC(O)=O)=C3CC(O)=O)/C(CCC(O)=O)=C1CC(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-27-20(4-8-35(48)49)23(11-38(54)55)31(42-27)16-29-21(5-9-36(50)51)24(12-39(56)57)32(43-29)15-28-19(3-7-34(46)47)22(10-37(52)53)30(41-28)13-25(17)40-26/h13-16,42-43H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13-,26-14-,27-14-,28-15-,29-16-,30-13-,31-16-,32-15- | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | COSSFDPRQXSPBP-PKXAPQLQSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesUnderivatized
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GC-MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations |
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Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways | Not Available
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 147318 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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