Showing metabocard for Mating hormone (HMDB0254347)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-11 13:36:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-26 23:08:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0254347 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mating hormone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-({2-[({1-[2-({2-[({1-[6-amino-2-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-1-hydroxy-4-methylpentylidene}amino)hexanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxyethylidene}amino)-4-(C-hydroxycarbonimidoyl)butanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-4-methanesulfinylbutylidene}amino)-3-(4-hydroxyphenyl)propanoic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on 2-({2-[({1-[2-({2-[({1-[6-amino-2-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-1-hydroxy-4-methylpentylidene}amino)hexanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxyethylidene}amino)-4-(C-hydroxycarbonimidoyl)butanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-4-methanesulfinylbutylidene}amino)-3-(4-hydroxyphenyl)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mating hormone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mating hormone 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 HMDB0254347 (Mating hormone)
Mrv1652309112115362D
121128 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0254347 (Mating hormone)HMDB0254347
RDKit 3D
Mating hormone
235242 0 0 0 0 0 0 0 0999 V2000
-6.7236 -4.6390 3.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0505 -3.2199 2.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.4787 0.0318 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1561 0.2942 -0.8025 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5076 -1.2784 0.7640 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3179 -2.2706 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7481 -1.9387 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5199 -2.7387 -0.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2738 -0.8698 0.8350 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6790 -0.4628 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3735 -1.2309 1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3632 -2.7183 1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1511 -3.2178 3.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7402 -4.3525 3.7560 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1830 -2.5882 3.3773 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2739 -0.2367 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0398 -1.0250 -1.3653 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1160 0.8445 -0.6742 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6464 1.1756 -2.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6983 2.7031 -2.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2779 3.1464 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6162 1.8772 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1042 1.7806 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7250 2.8157 0.6465 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8282 0.6145 0.0184 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2894 0.6113 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7478 0.2162 1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2844 -1.1301 1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8851 -1.4165 3.5790 S 0 0 0 0 0 4 0 0 0 0 0 0
17.6725 -1.3643 3.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3727 -0.2448 4.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8729 -0.1974 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1138 -1.0160 -1.5748 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2180 -0.1223 -1.4356 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6671 -0.9978 -2.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9203 -1.7462 -2.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1074 -0.9235 -1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4002 -0.4867 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5169 0.2809 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3734 0.6311 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5290 1.4125 -1.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0816 0.1922 -2.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9704 -0.5716 -2.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7503 -0.2691 -3.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4534 0.9322 -3.8481 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1587 -0.9397 -4.9241 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5266 -4.8508 4.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7423 -4.5542 3.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7091 -5.3838 2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7452 -2.5573 3.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8674 -4.0266 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9640 -2.2618 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0103 -3.4604 3.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1557 -3.3045 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4799 -3.9726 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4834 -2.1341 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4263 -0.4089 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6449 -1.6277 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9226 0.5289 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1709 0.1828 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4260 1.1189 -3.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3683 2.7673 -4.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2879 3.8891 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0531 3.9234 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9050 2.5683 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9444 1.1629 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6685 -1.6151 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0290 -3.2086 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5002 -0.4356 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0109 -2.0776 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6056 -2.7630 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9270 -0.9945 5.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8770 -0.5087 4.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0575 -1.0136 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1854 -3.2286 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1056 -4.3700 -2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6879 -3.0489 -3.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4210 -0.8906 -2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8910 -0.7560 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4997 -0.8405 -4.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.0795 -0.9123 -3.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.8628 -1.3918 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.9007 -1.9258 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.7641 -2.1807 1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.6504 -1.9079 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7083 -0.5607 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2558 0.5934 3.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1549 1.6656 3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9330 2.9010 3.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2415 2.0728 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3252 3.5152 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5804 4.8520 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9766 3.9443 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6146 2.3646 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2687 3.7532 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2632 2.7101 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0412 4.0067 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9860 4.0208 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7666 6.1865 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6481 5.3053 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5854 6.4202 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3197 5.3102 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5033 5.6882 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1240 4.0368 -2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 3.2968 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9733 0.9933 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1699 0.9798 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 0.0539 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3461 -0.1475 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 -1.0533 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8983 -2.4713 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2096 -2.3792 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4126 -1.0843 -4.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2381 -2.3814 -4.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0306 -0.6160 -4.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2376 -0.8410 -3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9751 2.4670 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2891 3.9639 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7038 3.8107 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3143 2.1682 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2522 1.4418 2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9676 2.7669 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8851 0.7849 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9681 -1.5536 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9611 -2.3842 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1545 -3.2909 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5931 -0.2625 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6422 0.6348 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9396 -0.9592 2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4452 -0.8478 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2998 -3.0804 2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7556 -3.1649 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7455 -4.3771 4.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3915 -5.2597 3.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6428 0.7844 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9518 0.8331 -2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7316 3.0642 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0294 3.1160 -2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8658 4.0066 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2159 3.3653 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1020 1.9640 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3519 -0.2646 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6163 1.6684 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4361 1.0258 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8604 0.2180 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1568 -1.0759 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5031 -1.9389 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0624 -1.9131 4.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0356 -0.3023 3.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1721 -1.7813 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8568 0.5483 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8597 -1.7682 -2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7324 -2.3763 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0638 -2.4781 -3.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7637 -0.7169 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
21.7457 0.6260 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
24.1461 1.6601 -1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7927 0.5013 -3.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7999 -0.8794 -3.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2594 -1.9354 -5.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
9 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
23 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
5 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 2 0
48 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
57 62 1 0
62 63 2 0
62 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
65 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
88 90 2 0
85 91 1 0
91 92 2 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 2 0
98100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
104105 1 0
104106 2 0
101107 1 0
107108 2 0
107109 1 0
109110 1 0
110111 1 0
111112 1 0
112113 2 0
113114 1 0
114115 2 0
115116 1 0
115117 1 0
117118 2 0
110119 1 0
119120 2 0
119121 1 0
19 11 1 0
29 25 1 0
44 36 1 0
77 73 1 0
97 93 1 0
118112 1 0
19 14 1 0
44 39 1 0
1122 1 0
1123 1 0
1124 1 0
2125 1 0
3126 1 0
3127 1 0
3128 1 0
4129 1 0
4130 1 0
5131 1 0
6132 1 0
9133 1 0
10134 1 0
10135 1 0
12136 1 0
13137 1 0
15138 1 0
16139 1 0
17140 1 0
18141 1 0
20142 1 0
23143 1 0
24144 1 0
24145 1 0
26146 1 0
28147 1 0
29148 1 0
30149 1 0
33150 1 0
34151 1 0
34152 1 0
35153 1 0
35154 1 0
37155 1 0
38156 1 0
40157 1 0
41158 1 0
42159 1 0
43160 1 0
47161 1 0
48162 1 0
49163 1 0
49164 1 0
50165 1 0
50166 1 0
52167 1 0
52168 1 0
56169 1 0
57170 1 0
58171 1 0
58172 1 0
59173 1 0
60174 1 0
60175 1 0
60176 1 0
61177 1 0
61178 1 0
61179 1 0
64180 1 0
65181 1 0
66182 1 0
66183 1 0
67184 1 0
67185 1 0
68186 1 0
68187 1 0
69188 1 0
69189 1 0
70190 1 0
70191 1 0
74192 1 0
74193 1 0
75194 1 0
75195 1 0
76196 1 0
76197 1 0
77198 1 0
80199 1 0
81200 1 0
81201 1 0
84202 1 0
85203 1 0
86204 1 0
86205 1 0
87206 1 0
87207 1 0
89208 1 0
89209 1 0
94210 1 0
94211 1 0
95212 1 0
95213 1 0
96214 1 0
96215 1 0
97216 1 0
100217 1 0
101218 1 0
102219 1 0
102220 1 0
103221 1 0
103222 1 0
105223 1 0
105224 1 0
105225 1 0
109226 1 0
110227 1 0
111228 1 0
111229 1 0
113230 1 0
114231 1 0
116232 1 0
117233 1 0
118234 1 0
121235 1 0
M END
3D SDF for HMDB0254347 (Mating hormone)
Mrv1652309112115362D
121128 0 0 0 0 999 V2000
17.6454 -10.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4198 -10.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5606 -11.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0534 -9.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9126 -9.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1382 -8.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9974 -8.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5046 -9.3449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7302 -9.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5894 -8.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8150 -7.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6742 -7.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8998 -6.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7591 -6.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0966 -9.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3222 -9.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2374 -10.4016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9778 -10.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8605 -11.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0476 -11.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6625 -10.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8459 -10.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5392 -10.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3360 -11.5246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5194 -11.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0095 -12.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3163 -12.8218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1929 -11.9386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6830 -12.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9897 -13.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4799 -14.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7866 -14.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6032 -14.8848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2767 -15.4160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8664 -12.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5597 -11.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3565 -13.1184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5815 -13.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8962 -14.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2476 -13.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5321 -13.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0728 -12.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4367 -11.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2497 -12.4569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8858 -13.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3450 -13.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9811 -14.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4404 -15.3084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.0765 -16.0488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2636 -15.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0626 -13.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6987 -13.9927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6034 -12.5670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7802 -12.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3209 -11.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4978 -11.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1339 -12.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3107 -12.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8515 -12.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 -11.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0385 -11.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0283 -12.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4163 -13.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8756 -14.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5931 -13.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5462 -8.5726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.3206 -8.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4614 -9.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9542 -8.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8134 -7.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0390 -7.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8982 -6.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5318 -5.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1238 -6.1339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.7285 -8.6133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.3621 -8.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2213 -7.2720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1365 -8.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2773 -9.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6437 -9.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7845 -10.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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110121 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0254347
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)CC(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CN=CN1)NC(=O)C(N)CC1=CNC2=CC=CC=C12)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CCS(C)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C82H114N20O18S/c1-45(2)34-61(98-76(112)63(38-49-41-89-56-17-9-7-15-53(49)56)99-77(113)64(39-50-42-87-44-91-50)96-71(107)54(84)37-48-40-88-55-16-8-6-14-52(48)55)74(110)93-57(25-27-68(85)104)72(108)97-62(35-46(3)4)75(111)95-59(18-10-11-30-83)80(116)101-31-12-19-66(101)78(114)90-43-70(106)92-60(26-28-69(86)105)81(117)102-32-13-20-67(102)79(115)94-58(29-33-121(5)120)73(109)100-65(82(118)119)36-47-21-23-51(103)24-22-47/h6-9,14-17,21-24,40-42,44-46,54,57-67,88-89,103H,10-13,18-20,25-39,43,83-84H2,1-5H3,(H2,85,104)(H2,86,105)(H,87,91)(H,90,114)(H,92,106)(H,93,110)(H,94,115)(H,95,111)(H,96,107)(H,97,108)(H,98,112)(H,99,113)(H,100,109)(H,118,119)
> <INCHI_KEY>
SKEFKEOTNIPLCQ-UHFFFAOYSA-N
> <FORMULA>
C82H114N20O18S
> <MOLECULAR_WEIGHT>
1700.0
> <EXACT_MASS>
1698.834068085
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
235
> <JCHEM_AVERAGE_POLARIZABILITY>
178.222268542866
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{2-[(1-{2-[2-({1-[6-amino-2-(2-{2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-(1H-imidazol-5-yl)propanamido}-3-(1H-indol-3-yl)propanamido)-4-methylpentanamido]-4-carbamoylbutanamido}-4-methylpentanamido)hexanoyl]pyrrolidin-2-yl}formamido)acetamido]-4-carbamoylbutanoyl}pyrrolidin-2-yl)formamido]-4-methanesulfinylbutanamido}-3-(4-hydroxyphenyl)propanoic acid
> <ALOGPS_LOGP>
-0.01
> <JCHEM_LOGP>
-7.037354983438927
> <ALOGPS_LOGS>
-4.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
9.431016701630258
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.029331486256348
> <JCHEM_PKA_STRONGEST_BASIC>
10.276072248595456
> <JCHEM_POLAR_SURFACE_AREA>
604.6999999999998
> <JCHEM_REFRACTIVITY>
443.2530000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
48
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.16e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(1-{2-[2-({1-[6-amino-2-(2-{2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-(3H-imidazol-4-yl)propanamido}-3-(1H-indol-3-yl)propanamido)-4-methylpentanamido]-4-carbamoylbutanamido}-4-methylpentanamido)hexanoyl]pyrrolidin-2-yl}formamido)acetamido]-4-carbamoylbutanoyl}pyrrolidin-2-yl)formamido]-4-methanesulfinylbutanamido}-3-(4-hydroxyphenyl)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0254347 (Mating hormone)HMDB0254347
RDKit 3D
Mating hormone
235242 0 0 0 0 0 0 0 0999 V2000
-6.7236 -4.6390 3.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.1042 1.7806 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.2894 0.6113 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.8770 -0.5087 4.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0575 -1.0136 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1854 -3.2286 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1056 -4.3700 -2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6879 -3.0489 -3.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4210 -0.8906 -2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8910 -0.7560 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4997 -0.8405 -4.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.0795 -0.9123 -3.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.8628 -1.3918 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.9007 -1.9258 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.7641 -2.1807 1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.6504 -1.9079 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7083 -0.5607 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2558 0.5934 3.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1549 1.6656 3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9330 2.9010 3.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2415 2.0728 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3252 3.5152 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5804 4.8520 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9766 3.9443 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6146 2.3646 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2687 3.7532 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2632 2.7101 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0412 4.0067 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9860 4.0208 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7666 6.1865 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6481 5.3053 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5854 6.4202 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3197 5.3102 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5033 5.6882 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1240 4.0368 -2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 3.2968 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9733 0.9933 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1699 0.9798 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 0.0539 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3461 -0.1475 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 -1.0533 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8983 -2.4713 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2096 -2.3792 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4126 -1.0843 -4.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2381 -2.3814 -4.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0306 -0.6160 -4.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2376 -0.8410 -3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9751 2.4670 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2891 3.9639 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7038 3.8107 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3143 2.1682 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2522 1.4418 2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9676 2.7669 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8851 0.7849 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9681 -1.5536 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9611 -2.3842 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1545 -3.2909 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5931 -0.2625 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6422 0.6348 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9396 -0.9592 2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4452 -0.8478 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2998 -3.0804 2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7556 -3.1649 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7455 -4.3771 4.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3915 -5.2597 3.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6428 0.7844 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9518 0.8331 -2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7316 3.0642 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0294 3.1160 -2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8658 4.0066 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2159 3.3653 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1020 1.9640 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3519 -0.2646 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6163 1.6684 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4361 1.0258 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8604 0.2180 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1568 -1.0759 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5031 -1.9389 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0624 -1.9131 4.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0356 -0.3023 3.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1721 -1.7813 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8568 0.5483 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8597 -1.7682 -2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7324 -2.3763 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0638 -2.4781 -3.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7637 -0.7169 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
21.7457 0.6260 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
24.1461 1.6601 -1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7927 0.5013 -3.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7999 -0.8794 -3.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2594 -1.9354 -5.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
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12 13 1 0
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14 15 2 0
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110111 1 0
111112 1 0
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1122 1 0
1123 1 0
1124 1 0
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10134 1 0
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20142 1 0
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40157 1 0
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42159 1 0
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50165 1 0
50166 1 0
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105223 1 0
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110227 1 0
111228 1 0
111229 1 0
113230 1 0
114231 1 0
116232 1 0
117233 1 0
118234 1 0
121235 1 0
M END
PDB for HMDB0254347 (Mating hormone)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 32.938 -18.961 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 34.384 -19.492 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 34.646 -21.010 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 35.566 -18.506 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 35.303 -16.989 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 33.858 -16.457 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 33.595 -14.940 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 32.675 -17.444 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 31.230 -16.913 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 30.967 -15.395 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 29.521 -14.864 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 29.259 -13.347 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 27.813 -12.816 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 27.550 -11.298 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 30.047 -17.899 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 28.602 -17.368 0.000 0.00 0.00 O+0 HETATM 17 N UNK 0 30.310 -19.416 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 31.692 -20.096 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 31.473 -21.620 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 29.956 -21.883 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 29.237 -20.521 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 27.712 -20.302 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 27.140 -18.872 0.000 0.00 0.00 O+0 HETATM 24 N UNK 0 26.761 -21.513 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 25.236 -21.294 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 24.284 -22.504 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 24.857 -23.934 0.000 0.00 0.00 O+0 HETATM 28 N UNK 0 22.760 -22.285 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 21.808 -23.496 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 22.381 -24.926 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 21.429 -26.136 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 22.002 -27.566 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 23.526 -27.785 0.000 0.00 0.00 O+0 HETATM 34 N UNK 0 21.050 -28.777 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 20.284 -23.277 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 19.711 -21.848 0.000 0.00 0.00 O+0 HETATM 37 N UNK 0 19.332 -24.488 0.000 0.00 0.00 N+0 HETATM 38 C UNK 0 19.752 -25.969 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 18.473 -26.827 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 17.262 -25.875 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 17.793 -24.429 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 16.936 -23.150 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 17.615 -21.768 0.000 0.00 0.00 O+0 HETATM 44 N UNK 0 15.399 -23.253 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 14.720 -24.635 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 15.577 -25.914 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 14.898 -27.296 0.000 0.00 0.00 C+0 HETATM 48 S UNK 0 15.755 -28.576 0.000 0.00 0.00 S+0 HETATM 49 O UNK 0 15.076 -29.958 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 17.292 -28.473 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 13.184 -24.738 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 12.504 -26.120 0.000 0.00 0.00 O+0 HETATM 53 N UNK 0 12.326 -23.458 0.000 0.00 0.00 N+0 HETATM 54 C UNK 0 10.790 -23.561 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 9.932 -22.282 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 8.396 -22.385 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 7.717 -23.767 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 6.180 -23.869 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 5.323 -22.590 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 6.002 -21.208 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 7.539 -21.105 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 3.786 -22.693 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 10.110 -24.943 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 10.968 -26.223 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 8.574 -25.046 0.000 0.00 0.00 O+0 HETATM 66 N UNK 0 36.486 -16.002 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 37.932 -16.533 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 38.195 -18.051 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 39.114 -15.547 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 38.852 -14.030 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 37.406 -13.498 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 37.143 -11.981 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 38.326 -10.995 0.000 0.00 0.00 O+0 HETATM 74 N UNK 0 35.698 -11.450 0.000 0.00 0.00 N+0 HETATM 75 N UNK 0 40.560 -16.078 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 41.743 -15.092 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 41.480 -13.574 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 43.188 -15.623 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 43.451 -17.140 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 42.268 -18.127 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 42.531 -19.644 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 40.823 -17.595 0.000 0.00 0.00 C+0 HETATM 83 N UNK 0 44.371 -14.637 0.000 0.00 0.00 N+0 HETATM 84 C UNK 0 45.816 -15.168 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 46.079 -16.685 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 46.999 -14.181 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 46.736 -12.664 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 45.291 -12.133 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 44.011 -12.990 0.000 0.00 0.00 C+0 HETATM 90 N UNK 0 42.801 -12.038 0.000 0.00 0.00 N+0 HETATM 91 C UNK 0 43.332 -10.593 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 42.613 -9.231 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 43.433 -7.927 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 44.972 -7.986 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 45.691 -9.348 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 44.871 -10.651 0.000 0.00 0.00 C+0 HETATM 97 N UNK 0 48.445 -14.712 0.000 0.00 0.00 N+0 HETATM 98 C UNK 0 49.627 -13.726 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 49.365 -12.209 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 51.073 -14.257 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 51.336 -15.775 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 50.153 -16.761 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 50.256 -18.297 0.000 0.00 0.00 C+0 HETATM 104 N UNK 0 48.826 -18.870 0.000 0.00 0.00 N+0 HETATM 105 C UNK 0 47.840 -17.687 0.000 0.00 0.00 C+0 HETATM 106 N UNK 0 48.660 -16.384 0.000 0.00 0.00 N+0 HETATM 107 N UNK 0 52.256 -13.271 0.000 0.00 0.00 N+0 HETATM 108 C UNK 0 53.701 -13.802 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 53.964 -15.319 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 54.884 -12.816 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 56.329 -13.347 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 57.512 -12.360 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 57.409 -10.824 0.000 0.00 0.00 C+0 HETATM 114 N UNK 0 58.839 -10.251 0.000 0.00 0.00 N+0 HETATM 115 C UNK 0 59.825 -11.434 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 61.364 -11.492 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 62.083 -12.854 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 61.263 -14.158 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 59.724 -14.099 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 59.005 -12.738 0.000 0.00 0.00 C+0 HETATM 121 N UNK 0 54.621 -11.298 0.000 0.00 0.00 N+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 66 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 15 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 CONECT 15 9 16 17 CONECT 16 15 CONECT 17 15 18 21 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 17 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 35 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 CONECT 35 29 36 37 CONECT 36 35 CONECT 37 35 38 41 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 37 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 51 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 CONECT 51 45 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 63 CONECT 55 54 56 CONECT 56 55 57 61 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 62 CONECT 60 59 61 CONECT 61 60 56 CONECT 62 59 CONECT 63 54 64 65 CONECT 64 63 CONECT 65 63 CONECT 66 5 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 75 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 CONECT 75 69 76 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 83 CONECT 79 78 80 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 CONECT 83 78 84 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 97 CONECT 87 86 88 CONECT 88 87 89 96 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 92 96 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 91 88 CONECT 97 86 98 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 101 107 CONECT 101 100 102 CONECT 102 101 103 106 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 102 CONECT 107 100 108 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 111 121 CONECT 111 110 112 CONECT 112 111 113 120 CONECT 113 112 114 CONECT 114 113 115 CONECT 115 114 116 120 CONECT 116 115 117 CONECT 117 116 118 CONECT 118 117 119 CONECT 119 118 120 CONECT 120 119 115 112 CONECT 121 110 MASTER 0 0 0 0 0 0 0 0 121 0 256 0 END 3D PDB for HMDB0254347 (Mating hormone)COMPND HMDB0254347 HETATM 1 C1 UNL 1 -6.724 -4.639 3.478 1.00 0.00 C HETATM 2 C2 UNL 1 -7.050 -3.220 2.894 1.00 0.00 C HETATM 3 C3 UNL 1 -8.528 -3.194 2.812 1.00 0.00 C HETATM 4 C4 UNL 1 -6.229 -3.111 1.703 1.00 0.00 C HETATM 5 C5 UNL 1 -6.207 -1.900 0.846 1.00 0.00 C HETATM 6 N1 UNL 1 -7.419 -1.504 0.187 1.00 0.00 N HETATM 7 C6 UNL 1 -8.493 -2.138 -0.338 1.00 0.00 C HETATM 8 O1 UNL 1 -8.774 -3.361 -0.398 1.00 0.00 O HETATM 9 C7 UNL 1 -9.599 -1.266 -0.966 1.00 0.00 C HETATM 10 C8 UNL 1 -9.126 0.129 -1.050 1.00 0.00 C HETATM 11 C9 UNL 1 -10.070 1.093 -1.683 1.00 0.00 C HETATM 12 C10 UNL 1 -10.085 1.450 -3.038 1.00 0.00 C HETATM 13 N2 UNL 1 -11.101 2.316 -3.223 1.00 0.00 N HETATM 14 C11 UNL 1 -11.705 2.502 -2.044 1.00 0.00 C HETATM 15 C12 UNL 1 -12.793 3.291 -1.643 1.00 0.00 C HETATM 16 C13 UNL 1 -13.199 3.299 -0.335 1.00 0.00 C HETATM 17 C14 UNL 1 -12.563 2.538 0.654 1.00 0.00 C HETATM 18 C15 UNL 1 -11.497 1.767 0.253 1.00 0.00 C HETATM 19 C16 UNL 1 -11.077 1.746 -1.061 1.00 0.00 C HETATM 20 N3 UNL 1 -10.811 -1.553 -0.310 1.00 0.00 N HETATM 21 C17 UNL 1 -12.125 -1.762 -0.706 1.00 0.00 C HETATM 22 O2 UNL 1 -12.458 -1.708 -1.910 1.00 0.00 O HETATM 23 C18 UNL 1 -13.207 -2.058 0.303 1.00 0.00 C HETATM 24 C19 UNL 1 -12.895 -1.460 1.608 1.00 0.00 C HETATM 25 C20 UNL 1 -13.919 -1.625 2.654 1.00 0.00 C HETATM 26 C21 UNL 1 -15.129 -2.213 2.745 1.00 0.00 C HETATM 27 N4 UNL 1 -15.676 -2.031 3.987 1.00 0.00 N HETATM 28 C22 UNL 1 -14.777 -1.312 4.669 1.00 0.00 C HETATM 29 N5 UNL 1 -13.719 -1.058 3.892 1.00 0.00 N HETATM 30 N6 UNL 1 -14.523 -1.929 -0.196 1.00 0.00 N HETATM 31 C23 UNL 1 -15.186 -2.960 -0.883 1.00 0.00 C HETATM 32 O3 UNL 1 -14.590 -4.034 -1.116 1.00 0.00 O HETATM 33 C24 UNL 1 -16.585 -2.788 -1.325 1.00 0.00 C HETATM 34 N7 UNL 1 -16.859 -3.649 -2.460 1.00 0.00 N HETATM 35 C25 UNL 1 -17.015 -1.376 -1.550 1.00 0.00 C HETATM 36 C26 UNL 1 -18.458 -1.307 -1.966 1.00 0.00 C HETATM 37 C27 UNL 1 -19.029 -1.045 -3.173 1.00 0.00 C HETATM 38 N8 UNL 1 -20.358 -1.074 -3.043 1.00 0.00 N HETATM 39 C28 UNL 1 -20.701 -1.355 -1.757 1.00 0.00 C HETATM 40 C29 UNL 1 -21.940 -1.502 -1.117 1.00 0.00 C HETATM 41 C30 UNL 1 -21.959 -1.801 0.234 1.00 0.00 C HETATM 42 C31 UNL 1 -20.784 -1.949 0.922 1.00 0.00 C HETATM 43 C32 UNL 1 -19.566 -1.797 0.265 1.00 0.00 C HETATM 44 C33 UNL 1 -19.527 -1.503 -1.074 1.00 0.00 C HETATM 45 C34 UNL 1 -5.781 -0.704 1.659 1.00 0.00 C HETATM 46 O4 UNL 1 -6.759 -0.180 2.290 1.00 0.00 O HETATM 47 N9 UNL 1 -4.541 -0.150 1.768 1.00 0.00 N HETATM 48 C35 UNL 1 -4.299 1.064 2.550 1.00 0.00 C HETATM 49 C36 UNL 1 -5.388 2.018 2.687 1.00 0.00 C HETATM 50 C37 UNL 1 -6.014 2.670 1.518 1.00 0.00 C HETATM 51 C38 UNL 1 -7.193 3.517 1.980 1.00 0.00 C HETATM 52 N10 UNL 1 -7.948 4.156 0.973 1.00 0.00 N HETATM 53 O5 UNL 1 -7.433 3.607 3.177 1.00 0.00 O HETATM 54 C39 UNL 1 -2.940 1.578 2.267 1.00 0.00 C HETATM 55 O6 UNL 1 -1.968 1.358 3.026 1.00 0.00 O HETATM 56 N11 UNL 1 -2.737 2.328 1.083 1.00 0.00 N HETATM 57 C40 UNL 1 -1.608 2.978 0.537 1.00 0.00 C HETATM 58 C41 UNL 1 -1.909 3.547 -0.799 1.00 0.00 C HETATM 59 C42 UNL 1 -3.059 4.533 -0.808 1.00 0.00 C HETATM 60 C43 UNL 1 -2.741 5.676 0.099 1.00 0.00 C HETATM 61 C44 UNL 1 -3.276 4.971 -2.258 1.00 0.00 C HETATM 62 C45 UNL 1 -0.410 2.042 0.470 1.00 0.00 C HETATM 63 O7 UNL 1 -0.392 0.967 1.090 1.00 0.00 O HETATM 64 N12 UNL 1 0.694 2.427 -0.321 1.00 0.00 N HETATM 65 C46 UNL 1 1.869 1.522 -0.340 1.00 0.00 C HETATM 66 C47 UNL 1 1.418 0.427 -1.323 1.00 0.00 C HETATM 67 C48 UNL 1 2.438 -0.633 -1.548 1.00 0.00 C HETATM 68 C49 UNL 1 2.018 -1.754 -2.431 1.00 0.00 C HETATM 69 C50 UNL 1 1.606 -1.410 -3.813 1.00 0.00 C HETATM 70 N13 UNL 1 0.447 -0.536 -3.876 1.00 0.00 N HETATM 71 C51 UNL 1 3.053 2.267 -0.780 1.00 0.00 C HETATM 72 O8 UNL 1 2.904 3.119 -1.721 1.00 0.00 O HETATM 73 N14 UNL 1 4.342 2.119 -0.237 1.00 0.00 N HETATM 74 C52 UNL 1 5.520 2.868 -0.593 1.00 0.00 C HETATM 75 C53 UNL 1 6.432 2.797 0.630 1.00 0.00 C HETATM 76 C54 UNL 1 5.624 2.016 1.682 1.00 0.00 C HETATM 77 C55 UNL 1 4.695 1.163 0.805 1.00 0.00 C HETATM 78 C56 UNL 1 5.479 0.032 0.237 1.00 0.00 C HETATM 79 O9 UNL 1 6.156 0.294 -0.802 1.00 0.00 O HETATM 80 N15 UNL 1 5.508 -1.278 0.764 1.00 0.00 N HETATM 81 C57 UNL 1 6.318 -2.271 0.109 1.00 0.00 C HETATM 82 C58 UNL 1 7.748 -1.939 0.155 1.00 0.00 C HETATM 83 O10 UNL 1 8.520 -2.739 -0.501 1.00 0.00 O HETATM 84 N16 UNL 1 8.274 -0.870 0.835 1.00 0.00 N HETATM 85 C59 UNL 1 9.679 -0.463 0.917 1.00 0.00 C HETATM 86 C60 UNL 1 10.373 -1.231 1.955 1.00 0.00 C HETATM 87 C61 UNL 1 10.363 -2.718 1.875 1.00 0.00 C HETATM 88 C62 UNL 1 11.151 -3.218 3.053 1.00 0.00 C HETATM 89 N17 UNL 1 10.740 -4.352 3.756 1.00 0.00 N HETATM 90 O11 UNL 1 12.183 -2.588 3.377 1.00 0.00 O HETATM 91 C63 UNL 1 10.274 -0.237 -0.388 1.00 0.00 C HETATM 92 O12 UNL 1 10.040 -1.025 -1.365 1.00 0.00 O HETATM 93 N18 UNL 1 11.116 0.844 -0.674 1.00 0.00 N HETATM 94 C64 UNL 1 11.646 1.176 -2.011 1.00 0.00 C HETATM 95 C65 UNL 1 11.698 2.703 -2.005 1.00 0.00 C HETATM 96 C66 UNL 1 11.278 3.146 -0.610 1.00 0.00 C HETATM 97 C67 UNL 1 11.616 1.877 0.214 1.00 0.00 C HETATM 98 C68 UNL 1 13.104 1.781 0.301 1.00 0.00 C HETATM 99 O13 UNL 1 13.725 2.816 0.646 1.00 0.00 O HETATM 100 N19 UNL 1 13.828 0.615 0.018 1.00 0.00 N HETATM 101 C69 UNL 1 15.289 0.611 0.078 1.00 0.00 C HETATM 102 C70 UNL 1 15.748 0.216 1.474 1.00 0.00 C HETATM 103 C71 UNL 1 15.284 -1.130 1.911 1.00 0.00 C HETATM 104 S1 UNL 1 15.885 -1.417 3.579 1.00 0.00 S HETATM 105 C72 UNL 1 17.672 -1.364 3.688 1.00 0.00 C HETATM 106 O14 UNL 1 15.373 -0.245 4.446 1.00 0.00 O HETATM 107 C73 UNL 1 15.873 -0.197 -0.998 1.00 0.00 C HETATM 108 O15 UNL 1 15.114 -1.016 -1.575 1.00 0.00 O HETATM 109 N20 UNL 1 17.218 -0.122 -1.436 1.00 0.00 N HETATM 110 C74 UNL 1 17.667 -0.998 -2.509 1.00 0.00 C HETATM 111 C75 UNL 1 18.920 -1.746 -2.207 1.00 0.00 C HETATM 112 C76 UNL 1 20.107 -0.924 -1.950 1.00 0.00 C HETATM 113 C77 UNL 1 20.400 -0.487 -0.677 1.00 0.00 C HETATM 114 C78 UNL 1 21.517 0.281 -0.399 1.00 0.00 C HETATM 115 C79 UNL 1 22.373 0.631 -1.409 1.00 0.00 C HETATM 116 O16 UNL 1 23.529 1.413 -1.186 1.00 0.00 O HETATM 117 C80 UNL 1 22.082 0.192 -2.695 1.00 0.00 C HETATM 118 C81 UNL 1 20.970 -0.572 -2.966 1.00 0.00 C HETATM 119 C82 UNL 1 17.750 -0.269 -3.798 1.00 0.00 C HETATM 120 O17 UNL 1 17.453 0.932 -3.848 1.00 0.00 O HETATM 121 O18 UNL 1 18.159 -0.940 -4.924 1.00 0.00 O HETATM 122 H1 UNL 1 -7.527 -4.851 4.194 1.00 0.00 H HETATM 123 H2 UNL 1 -5.742 -4.554 3.993 1.00 0.00 H HETATM 124 H3 UNL 1 -6.709 -5.384 2.684 1.00 0.00 H HETATM 125 H4 UNL 1 -6.745 -2.557 3.746 1.00 0.00 H HETATM 126 H5 UNL 1 -8.867 -4.027 2.147 1.00 0.00 H HETATM 127 H6 UNL 1 -8.964 -2.262 2.416 1.00 0.00 H HETATM 128 H7 UNL 1 -9.010 -3.460 3.801 1.00 0.00 H HETATM 129 H8 UNL 1 -5.156 -3.305 1.994 1.00 0.00 H HETATM 130 H9 UNL 1 -6.480 -3.973 1.019 1.00 0.00 H HETATM 131 H10 UNL 1 -5.483 -2.134 0.045 1.00 0.00 H HETATM 132 H11 UNL 1 -7.426 -0.409 0.080 1.00 0.00 H HETATM 133 H12 UNL 1 -9.645 -1.628 -2.056 1.00 0.00 H HETATM 134 H13 UNL 1 -8.923 0.529 0.011 1.00 0.00 H HETATM 135 H14 UNL 1 -8.171 0.183 -1.593 1.00 0.00 H HETATM 136 H15 UNL 1 -9.426 1.119 -3.819 1.00 0.00 H HETATM 137 H16 UNL 1 -11.368 2.767 -4.127 1.00 0.00 H HETATM 138 H17 UNL 1 -13.288 3.889 -2.406 1.00 0.00 H HETATM 139 H18 UNL 1 -14.053 3.923 -0.056 1.00 0.00 H HETATM 140 H19 UNL 1 -12.905 2.568 1.666 1.00 0.00 H HETATM 141 H20 UNL 1 -10.944 1.163 0.980 1.00 0.00 H HETATM 142 H21 UNL 1 -10.668 -1.615 0.781 1.00 0.00 H HETATM 143 H22 UNL 1 -13.029 -3.209 0.438 1.00 0.00 H HETATM 144 H23 UNL 1 -12.500 -0.436 1.598 1.00 0.00 H HETATM 145 H24 UNL 1 -12.011 -2.078 2.028 1.00 0.00 H HETATM 146 H25 UNL 1 -15.606 -2.763 1.942 1.00 0.00 H HETATM 147 H26 UNL 1 -14.927 -0.994 5.713 1.00 0.00 H HETATM 148 H27 UNL 1 -12.877 -0.509 4.196 1.00 0.00 H HETATM 149 H28 UNL 1 -15.057 -1.014 -0.054 1.00 0.00 H HETATM 150 H29 UNL 1 -17.185 -3.229 -0.437 1.00 0.00 H HETATM 151 H30 UNL 1 -16.106 -4.370 -2.480 1.00 0.00 H HETATM 152 H31 UNL 1 -16.688 -3.049 -3.321 1.00 0.00 H HETATM 153 H32 UNL 1 -16.421 -0.891 -2.340 1.00 0.00 H HETATM 154 H33 UNL 1 -16.891 -0.756 -0.619 1.00 0.00 H HETATM 155 H34 UNL 1 -18.500 -0.840 -4.091 1.00 0.00 H HETATM 156 H35 UNL 1 -21.080 -0.912 -3.787 1.00 0.00 H HETATM 157 H36 UNL 1 -22.863 -1.392 -1.634 1.00 0.00 H HETATM 158 H37 UNL 1 -22.901 -1.926 0.772 1.00 0.00 H HETATM 159 H38 UNL 1 -20.764 -2.181 1.975 1.00 0.00 H HETATM 160 H39 UNL 1 -18.650 -1.908 0.813 1.00 0.00 H HETATM 161 H40 UNL 1 -3.708 -0.561 1.301 1.00 0.00 H HETATM 162 H41 UNL 1 -4.256 0.593 3.630 1.00 0.00 H HETATM 163 H42 UNL 1 -6.155 1.666 3.441 1.00 0.00 H HETATM 164 H43 UNL 1 -4.933 2.901 3.288 1.00 0.00 H HETATM 165 H44 UNL 1 -6.241 2.073 0.647 1.00 0.00 H HETATM 166 H45 UNL 1 -5.325 3.515 1.166 1.00 0.00 H HETATM 167 H46 UNL 1 -7.580 4.852 0.282 1.00 0.00 H HETATM 168 H47 UNL 1 -8.977 3.944 0.862 1.00 0.00 H HETATM 169 H48 UNL 1 -3.615 2.365 0.441 1.00 0.00 H HETATM 170 H49 UNL 1 -1.269 3.753 1.257 1.00 0.00 H HETATM 171 H50 UNL 1 -2.263 2.710 -1.486 1.00 0.00 H HETATM 172 H51 UNL 1 -1.041 4.007 -1.311 1.00 0.00 H HETATM 173 H52 UNL 1 -3.986 4.021 -0.507 1.00 0.00 H HETATM 174 H53 UNL 1 -1.767 6.187 -0.137 1.00 0.00 H HETATM 175 H54 UNL 1 -2.648 5.305 1.142 1.00 0.00 H HETATM 176 H55 UNL 1 -3.585 6.420 0.021 1.00 0.00 H HETATM 177 H56 UNL 1 -4.320 5.310 -2.354 1.00 0.00 H HETATM 178 H57 UNL 1 -2.503 5.688 -2.506 1.00 0.00 H HETATM 179 H58 UNL 1 -3.124 4.037 -2.859 1.00 0.00 H HETATM 180 H59 UNL 1 0.731 3.297 -0.882 1.00 0.00 H HETATM 181 H60 UNL 1 1.973 0.993 0.608 1.00 0.00 H HETATM 182 H61 UNL 1 1.170 0.980 -2.266 1.00 0.00 H HETATM 183 H62 UNL 1 0.454 0.054 -0.943 1.00 0.00 H HETATM 184 H63 UNL 1 3.346 -0.148 -2.002 1.00 0.00 H HETATM 185 H64 UNL 1 2.819 -1.053 -0.572 1.00 0.00 H HETATM 186 H65 UNL 1 2.898 -2.471 -2.462 1.00 0.00 H HETATM 187 H66 UNL 1 1.210 -2.379 -1.960 1.00 0.00 H HETATM 188 H67 UNL 1 2.413 -1.084 -4.486 1.00 0.00 H HETATM 189 H68 UNL 1 1.238 -2.381 -4.282 1.00 0.00 H HETATM 190 H69 UNL 1 -0.031 -0.616 -4.822 1.00 0.00 H HETATM 191 H70 UNL 1 -0.238 -0.841 -3.124 1.00 0.00 H HETATM 192 H71 UNL 1 5.975 2.467 -1.501 1.00 0.00 H HETATM 193 H72 UNL 1 5.289 3.964 -0.729 1.00 0.00 H HETATM 194 H73 UNL 1 6.704 3.811 1.006 1.00 0.00 H HETATM 195 H74 UNL 1 7.314 2.168 0.399 1.00 0.00 H HETATM 196 H75 UNL 1 6.252 1.442 2.349 1.00 0.00 H HETATM 197 H76 UNL 1 4.968 2.767 2.174 1.00 0.00 H HETATM 198 H77 UNL 1 3.885 0.785 1.396 1.00 0.00 H HETATM 199 H78 UNL 1 4.968 -1.554 1.602 1.00 0.00 H HETATM 200 H79 UNL 1 5.961 -2.384 -0.964 1.00 0.00 H HETATM 201 H80 UNL 1 6.155 -3.291 0.540 1.00 0.00 H HETATM 202 H81 UNL 1 7.593 -0.263 1.396 1.00 0.00 H HETATM 203 H82 UNL 1 9.642 0.635 1.373 1.00 0.00 H HETATM 204 H83 UNL 1 9.940 -0.959 2.965 1.00 0.00 H HETATM 205 H84 UNL 1 11.445 -0.848 2.054 1.00 0.00 H HETATM 206 H85 UNL 1 9.300 -3.080 2.005 1.00 0.00 H HETATM 207 H86 UNL 1 10.756 -3.165 0.965 1.00 0.00 H HETATM 208 H87 UNL 1 10.745 -4.377 4.821 1.00 0.00 H HETATM 209 H88 UNL 1 10.391 -5.260 3.318 1.00 0.00 H HETATM 210 H89 UNL 1 12.643 0.784 -2.176 1.00 0.00 H HETATM 211 H90 UNL 1 10.952 0.833 -2.796 1.00 0.00 H HETATM 212 H91 UNL 1 12.732 3.064 -2.249 1.00 0.00 H HETATM 213 H92 UNL 1 11.029 3.116 -2.787 1.00 0.00 H HETATM 214 H93 UNL 1 11.866 4.007 -0.305 1.00 0.00 H HETATM 215 H94 UNL 1 10.216 3.365 -0.607 1.00 0.00 H HETATM 216 H95 UNL 1 11.102 1.964 1.156 1.00 0.00 H HETATM 217 H96 UNL 1 13.352 -0.265 -0.227 1.00 0.00 H HETATM 218 H97 UNL 1 15.616 1.668 -0.034 1.00 0.00 H HETATM 219 H98 UNL 1 15.436 1.026 2.158 1.00 0.00 H HETATM 220 H99 UNL 1 16.860 0.218 1.433 1.00 0.00 H HETATM 221 HA0 UNL 1 14.157 -1.076 1.991 1.00 0.00 H HETATM 222 HA1 UNL 1 15.503 -1.939 1.216 1.00 0.00 H HETATM 223 HA2 UNL 1 18.062 -1.913 4.547 1.00 0.00 H HETATM 224 HA3 UNL 1 18.036 -0.302 3.785 1.00 0.00 H HETATM 225 HA4 UNL 1 18.172 -1.781 2.779 1.00 0.00 H HETATM 226 HA5 UNL 1 17.857 0.548 -0.990 1.00 0.00 H HETATM 227 HA6 UNL 1 16.860 -1.768 -2.695 1.00 0.00 H HETATM 228 HA7 UNL 1 18.732 -2.376 -1.302 1.00 0.00 H HETATM 229 HA8 UNL 1 19.064 -2.478 -3.029 1.00 0.00 H HETATM 230 HA9 UNL 1 19.764 -0.717 0.196 1.00 0.00 H HETATM 231 HB0 UNL 1 21.746 0.626 0.609 1.00 0.00 H HETATM 232 HB1 UNL 1 24.146 1.660 -1.924 1.00 0.00 H HETATM 233 HB2 UNL 1 22.793 0.501 -3.465 1.00 0.00 H HETATM 234 HB3 UNL 1 20.800 -0.879 -3.968 1.00 0.00 H HETATM 235 HB4 UNL 1 18.259 -1.935 -5.026 1.00 0.00 H CONECT 1 2 122 123 124 CONECT 2 3 4 125 CONECT 3 126 127 128 CONECT 4 5 129 130 CONECT 5 6 45 131 CONECT 6 7 132 CONECT 7 8 8 9 CONECT 9 10 20 133 CONECT 10 11 134 135 CONECT 11 12 12 19 CONECT 12 13 136 CONECT 13 14 137 CONECT 14 15 15 19 CONECT 15 16 138 CONECT 16 17 17 139 CONECT 17 18 140 CONECT 18 19 19 141 CONECT 20 21 142 CONECT 21 22 22 23 CONECT 23 24 30 143 CONECT 24 25 144 145 CONECT 25 26 26 29 CONECT 26 27 146 CONECT 27 28 28 CONECT 28 29 147 CONECT 29 148 CONECT 30 31 149 CONECT 31 32 32 33 CONECT 33 34 35 150 CONECT 34 151 152 CONECT 35 36 153 154 CONECT 36 37 37 44 CONECT 37 38 155 CONECT 38 39 156 CONECT 39 40 40 44 CONECT 40 41 157 CONECT 41 42 42 158 CONECT 42 43 159 CONECT 43 44 44 160 CONECT 45 46 46 47 CONECT 47 48 161 CONECT 48 49 54 162 CONECT 49 50 163 164 CONECT 50 51 165 166 CONECT 51 52 53 53 CONECT 52 167 168 CONECT 54 55 55 56 CONECT 56 57 169 CONECT 57 58 62 170 CONECT 58 59 171 172 CONECT 59 60 61 173 CONECT 60 174 175 176 CONECT 61 177 178 179 CONECT 62 63 63 64 CONECT 64 65 180 CONECT 65 66 71 181 CONECT 66 67 182 183 CONECT 67 68 184 185 CONECT 68 69 186 187 CONECT 69 70 188 189 CONECT 70 190 191 CONECT 71 72 72 73 CONECT 73 74 77 CONECT 74 75 192 193 CONECT 75 76 194 195 CONECT 76 77 196 197 CONECT 77 78 198 CONECT 78 79 79 80 CONECT 80 81 199 CONECT 81 82 200 201 CONECT 82 83 83 84 CONECT 84 85 202 CONECT 85 86 91 203 CONECT 86 87 204 205 CONECT 87 88 206 207 CONECT 88 89 90 90 CONECT 89 208 209 CONECT 91 92 92 93 CONECT 93 94 97 CONECT 94 95 210 211 CONECT 95 96 212 213 CONECT 96 97 214 215 CONECT 97 98 216 CONECT 98 99 99 100 CONECT 100 101 217 CONECT 101 102 107 218 CONECT 102 103 219 220 CONECT 103 104 221 222 CONECT 104 105 106 106 CONECT 105 223 224 225 CONECT 107 108 108 109 CONECT 109 110 226 CONECT 110 111 119 227 CONECT 111 112 228 229 CONECT 112 113 113 118 CONECT 113 114 230 CONECT 114 115 115 231 CONECT 115 116 117 CONECT 116 232 CONECT 117 118 118 233 CONECT 118 234 CONECT 119 120 120 121 CONECT 121 235 END SMILES for HMDB0254347 (Mating hormone)CC(C)CC(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CN=CN1)NC(=O)C(N)CC1=CNC2=CC=CC=C12)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CCS(C)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O INCHI for HMDB0254347 (Mating hormone)InChI=1S/C82H114N20O18S/c1-45(2)34-61(98-76(112)63(38-49-41-89-56-17-9-7-15-53(49)56)99-77(113)64(39-50-42-87-44-91-50)96-71(107)54(84)37-48-40-88-55-16-8-6-14-52(48)55)74(110)93-57(25-27-68(85)104)72(108)97-62(35-46(3)4)75(111)95-59(18-10-11-30-83)80(116)101-31-12-19-66(101)78(114)90-43-70(106)92-60(26-28-69(86)105)81(117)102-32-13-20-67(102)79(115)94-58(29-33-121(5)120)73(109)100-65(82(118)119)36-47-21-23-51(103)24-22-47/h6-9,14-17,21-24,40-42,44-46,54,57-67,88-89,103H,10-13,18-20,25-39,43,83-84H2,1-5H3,(H2,85,104)(H2,86,105)(H,87,91)(H,90,114)(H,92,106)(H,93,110)(H,94,115)(H,95,111)(H,96,107)(H,97,108)(H,98,112)(H,99,113)(H,100,109)(H,118,119) 3D Structure for HMDB0254347 (Mating hormone) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C82H114N20O18S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1700.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1698.834068085 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-{2-[(1-{2-[2-({1-[6-amino-2-(2-{2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-(1H-imidazol-5-yl)propanamido}-3-(1H-indol-3-yl)propanamido)-4-methylpentanamido]-4-carbamoylbutanamido}-4-methylpentanamido)hexanoyl]pyrrolidin-2-yl}formamido)acetamido]-4-carbamoylbutanoyl}pyrrolidin-2-yl)formamido]-4-methanesulfinylbutanamido}-3-(4-hydroxyphenyl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-{2-[(1-{2-[2-({1-[6-amino-2-(2-{2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-(3H-imidazol-4-yl)propanamido}-3-(1H-indol-3-yl)propanamido)-4-methylpentanamido]-4-carbamoylbutanamido}-4-methylpentanamido)hexanoyl]pyrrolidin-2-yl}formamido)acetamido]-4-carbamoylbutanoyl}pyrrolidin-2-yl)formamido]-4-methanesulfinylbutanamido}-3-(4-hydroxyphenyl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CN=CN1)NC(=O)C(N)CC1=CNC2=CC=CC=C12)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CCS(C)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C82H114N20O18S/c1-45(2)34-61(98-76(112)63(38-49-41-89-56-17-9-7-15-53(49)56)99-77(113)64(39-50-42-87-44-91-50)96-71(107)54(84)37-48-40-88-55-16-8-6-14-52(48)55)74(110)93-57(25-27-68(85)104)72(108)97-62(35-46(3)4)75(111)95-59(18-10-11-30-83)80(116)101-31-12-19-66(101)78(114)90-43-70(106)92-60(26-28-69(86)105)81(117)102-32-13-20-67(102)79(115)94-58(29-33-121(5)120)73(109)100-65(82(118)119)36-47-21-23-51(103)24-22-47/h6-9,14-17,21-24,40-42,44-46,54,57-67,88-89,103H,10-13,18-20,25-39,43,83-84H2,1-5H3,(H2,85,104)(H2,86,105)(H,87,91)(H,90,114)(H,92,106)(H,93,110)(H,94,115)(H,95,111)(H,96,107)(H,97,108)(H,98,112)(H,99,113)(H,100,109)(H,118,119) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SKEFKEOTNIPLCQ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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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 | 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 | 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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