Showing metabocard for Cyclolinopeptide H (HMDB0036553)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 21:42:34 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:54:57 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0036553 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Cyclolinopeptide H | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Cyclolinopeptide H belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Cyclolinopeptide H has been detected, but not quantified in, several different foods, such as red tea, teas (Camellia sinensis), green tea, fats and oils, and flaxseeds (Linum usitatissimum). This could make cyclolinopeptide H a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyclolinopeptide H. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0036553 (Cyclolinopeptide H)Mrv0541 01081310112D 76 81 0 0 0 0 999 V2000 5.3240 11.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 10.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6096 10.4685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6095 9.6435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 9.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 8.4060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 11.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 12.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 12.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 12.9756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 12.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3694 12.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 12.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 13.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8595 13.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5086 7.9957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5086 7.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 6.7582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 5.9332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0796 5.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 5.9332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 5.5207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9362 5.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0796 4.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 4.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 4.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 3.4582 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 6.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1844 4.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 4.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 5.5207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 5.9700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8887 5.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 6.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2230 6.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2231 8.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9375 7.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6520 8.4082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.3664 7.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6520 9.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 8.4082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 7.1684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 7.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 9.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0796 9.6457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5086 9.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0385 10.4685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 10.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 9.6434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4661 9.2309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 8.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 7.9934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1806 7.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 8.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 7.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 7.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 8.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 7.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 7.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 6.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1805 10.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 10.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 12.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 11.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 10.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 10.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 11.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5086 5.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5086 4.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2231 4.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 4.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 9.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 9.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5991 8.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 7.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 48 1 0 0 0 0 3 49 1 1 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 12 8 2 0 0 0 0 9 8 1 0 0 0 0 15 9 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 32 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 29 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 30 34 1 0 0 0 0 33 35 1 0 0 0 0 17 36 2 0 0 0 0 16 37 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 16 42 1 0 0 0 0 35 43 1 0 0 0 0 35 44 2 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 46 48 1 0 0 0 0 7 49 1 0 0 0 0 5 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 53 55 1 1 0 0 0 55 56 1 0 0 0 0 57 56 2 0 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 57 61 1 0 0 0 0 50 62 1 1 0 0 0 53 43 1 0 0 0 0 62 63 1 0 0 0 0 67 63 2 0 0 0 0 63 68 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 64 68 2 0 0 0 0 19 69 1 1 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 46 73 1 6 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 M END 3D MOL for HMDB0036553 (Cyclolinopeptide H)HMDB0036553 RDKit 3D Cyclolinopeptide H 151156 0 0 0 0 0 0 0 0999 V2000 -0.2960 6.5302 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 5.6899 -1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 4.2267 -1.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 3.5986 -2.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 3.5507 -0.4179 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3774 3.7341 0.1351 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1615 2.6667 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 2.7124 1.8014 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4835 1.4356 -0.1368 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7818 1.6551 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9433 1.9485 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8341 0.9618 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7725 1.5232 1.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5278 2.8594 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2057 3.8637 1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7812 5.1727 1.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6614 5.4120 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9539 4.4458 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4007 3.1243 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 0.3300 0.8187 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6552 -1.0150 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6721 -1.7232 0.8883 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 -1.8301 -0.1646 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1584 -2.1970 -1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 -2.9715 -1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6774 -2.4201 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8423 -3.1535 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7120 -4.5323 -1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4754 -5.1425 -1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3566 -4.3462 -1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 -2.9121 0.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -3.6071 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 -3.5879 1.7599 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 -4.3985 -0.3949 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1544 -5.8145 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 -6.4874 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9468 -6.4408 1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1401 -7.0730 2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 -7.7715 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 -7.8353 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -7.2047 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 -3.8112 -0.9231 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 -4.2971 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 -4.5329 -2.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 -4.5980 -0.0666 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3963 -6.0304 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 -6.0310 1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 -4.7408 2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2298 -3.7861 1.1355 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -2.4000 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 -1.8740 1.9491 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 -1.3730 0.5456 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7024 -1.7877 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5065 -0.6087 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2345 -1.1099 -2.9369 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 -1.3709 -4.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 -1.0141 1.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7954 0.2134 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0758 0.2890 1.8583 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 1.5568 1.7688 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7422 2.1602 3.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 3.5264 3.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5374 4.5230 2.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8177 4.0247 4.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 1.4029 1.9256 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6432 2.1725 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 2.4863 2.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 2.7281 0.2203 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3965 3.1699 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 3.7413 -1.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3466 4.2614 -2.9493 S 0 0 0 0 0 4 0 0 0 0 0 0 3.8163 4.9390 -4.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 5.3195 -2.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 3.8947 0.3968 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 3.9383 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 4.3774 1.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 6.2613 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 7.5879 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6064 6.6031 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 6.0194 -2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2771 5.9542 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 4.0241 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 4.0655 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0072 2.5050 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 3.9393 -3.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 2.4573 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8067 4.7098 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 1.1113 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 2.5773 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9321 0.8622 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8033 -0.1011 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5730 1.0459 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0980 3.5959 2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3187 5.9741 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3274 6.4457 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0982 4.6305 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8211 0.6031 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 -1.0891 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 -1.2053 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -2.6393 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7776 -1.3513 -1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7994 -2.6516 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6133 -5.1247 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4403 -6.2213 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 -4.8217 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 -3.2244 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 -4.5255 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 -5.7702 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 -6.3872 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 -5.9001 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 -7.0099 3.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7578 -8.2849 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8484 -8.3902 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 -7.2534 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.8138 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 -4.3644 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 -6.6918 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2676 -6.5369 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8623 -6.0800 1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 -6.9010 2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 -4.9152 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7251 -4.4504 3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 -0.4793 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5283 -2.5071 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 -2.1220 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2838 -0.2498 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8383 0.2296 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 -0.7571 -5.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9154 -1.0956 -3.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8845 -2.4333 -4.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5928 -1.8583 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4675 2.1099 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6143 1.4719 3.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8460 2.2557 2.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1436 3.4785 3.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3484 5.2317 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 4.0531 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6046 5.0703 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4047 5.0561 4.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9211 4.1423 4.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4549 3.4206 5.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 0.5033 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 1.9766 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 2.3156 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0367 3.9473 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 2.8975 -2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 4.6031 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 5.1474 -4.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 5.9125 -4.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 4.2619 -5.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 4.8131 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 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 29 30 2 0 23 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 34 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 52 57 1 0 57 58 1 0 58 59 2 0 58 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 60 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 71 73 2 0 68 74 1 0 74 75 1 0 75 76 2 0 75 5 1 0 19 11 1 0 30 25 1 0 41 36 1 0 49 45 1 0 19 14 1 0 1 77 1 0 1 78 1 0 1 79 1 0 2 80 1 0 2 81 1 0 3 82 1 0 4 83 1 0 4 84 1 0 4 85 1 0 5 86 1 6 6 87 1 0 9 88 1 6 10 89 1 0 10 90 1 0 12 91 1 0 13 92 1 0 15 93 1 0 16 94 1 0 17 95 1 0 18 96 1 0 20 97 1 0 23 98 1 6 24 99 1 0 24100 1 0 26101 1 0 27102 1 0 28103 1 0 29104 1 0 30105 1 0 31106 1 0 34107 1 6 35108 1 0 35109 1 0 37110 1 0 38111 1 0 39112 1 0 40113 1 0 41114 1 0 42115 1 0 45116 1 6 46117 1 0 46118 1 0 47119 1 0 47120 1 0 48121 1 0 48122 1 0 52123 1 6 53124 1 0 53125 1 0 54126 1 0 54127 1 0 56128 1 0 56129 1 0 56130 1 0 57131 1 0 60132 1 6 61133 1 0 61134 1 0 62135 1 0 63136 1 0 63137 1 0 63138 1 0 64139 1 0 64140 1 0 64141 1 0 65142 1 0 68143 1 6 69144 1 0 69145 1 0 70146 1 0 70147 1 0 72148 1 0 72149 1 0 72150 1 0 74151 1 0 M END 3D SDF for HMDB0036553 (Cyclolinopeptide H)Mrv0541 01081310112D 76 81 0 0 0 0 999 V2000 5.3240 11.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 10.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6096 10.4685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6095 9.6435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 9.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 8.4060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 11.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 12.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 12.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 12.9756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 12.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3694 12.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 12.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 13.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8595 13.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5086 7.9957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5086 7.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 6.7582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 5.9332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0796 5.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 5.9332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 5.5207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9362 5.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0796 4.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 4.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 4.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 3.4582 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 6.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1844 4.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 4.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 5.5207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 5.9700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8887 5.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 6.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2230 6.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2231 8.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9375 7.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6520 8.4082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.3664 7.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6520 9.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 8.4082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 7.1684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 7.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 9.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0796 9.6457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5086 9.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0385 10.4685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 10.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 9.6434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4661 9.2309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 8.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 7.9934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1806 7.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 8.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 7.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 7.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 8.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 7.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 7.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 6.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1805 10.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 10.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 12.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 11.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 10.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 10.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 11.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5086 5.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5086 4.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2231 4.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 4.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 9.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 9.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5991 8.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 7.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 48 1 0 0 0 0 3 49 1 1 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 12 8 2 0 0 0 0 9 8 1 0 0 0 0 15 9 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 32 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 29 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 30 34 1 0 0 0 0 33 35 1 0 0 0 0 17 36 2 0 0 0 0 16 37 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 16 42 1 0 0 0 0 35 43 1 0 0 0 0 35 44 2 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 46 48 1 0 0 0 0 7 49 1 0 0 0 0 5 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 53 55 1 1 0 0 0 55 56 1 0 0 0 0 57 56 2 0 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 57 61 1 0 0 0 0 50 62 1 1 0 0 0 53 43 1 0 0 0 0 62 63 1 0 0 0 0 67 63 2 0 0 0 0 63 68 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 64 68 2 0 0 0 0 19 69 1 1 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 46 73 1 6 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 M END > <DATABASE_ID> HMDB0036553 > <DATABASE_NAME> hmdb > <SMILES> CCC(C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC1=O > <INCHI_IDENTIFIER> InChI=1S/C56H75N9O9S2/c1-7-35(4)48-55(72)58-41(25-28-76(6)74)49(66)60-43(29-34(2)3)50(67)59-42(24-27-75-5)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(38)40/h8-15,17-22,33-35,41-48,57H,7,16,23-32H2,1-6H3,(H,58,72)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,71)(H,64,70)/t35?,41-,42-,43-,44-,45-,46-,47-,48-,76?/m0/s1 > <INCHI_KEY> RGLVOQUKDGQVGR-OHQPZZPYSA-N > <FORMULA> C56H75N9O9S2 > <MOLECULAR_WEIGHT> 1082.38 > <EXACT_MASS> 1081.512916423 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_AVERAGE_POLARIZABILITY> 114.8816464075057 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-12-(butan-2-yl)-9-(1H-indol-3-ylmethyl)-15-(2-methanesulfinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulfanyl)ethyl]-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone > <ALOGPS_LOGP> 2.98 > <JCHEM_LOGP> 2.5618075273333334 > <ALOGPS_LOGS> -4.63 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.862285502598088 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.471730383457594 > <JCHEM_POLAR_SURFACE_AREA> 256.87 > <JCHEM_REFRACTIVITY> 294.21609999999987 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.53e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15-(2-methanesulfinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulfanyl)ethyl]-12-(sec-butyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0036553 (Cyclolinopeptide H)HMDB0036553 RDKit 3D Cyclolinopeptide H 151156 0 0 0 0 0 0 0 0999 V2000 -0.2960 6.5302 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 5.6899 -1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 4.2267 -1.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 3.5986 -2.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 3.5507 -0.4179 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3774 3.7341 0.1351 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1615 2.6667 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 2.7124 1.8014 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4835 1.4356 -0.1368 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7818 1.6551 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9433 1.9485 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8341 0.9618 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7725 1.5232 1.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5278 2.8594 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2057 3.8637 1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7812 5.1727 1.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6614 5.4120 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9539 4.4458 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4007 3.1243 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 0.3300 0.8187 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6552 -1.0150 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6721 -1.7232 0.8883 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 -1.8301 -0.1646 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1584 -2.1970 -1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 -2.9715 -1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6774 -2.4201 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8423 -3.1535 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7120 -4.5323 -1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4754 -5.1425 -1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3566 -4.3462 -1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 -2.9121 0.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -3.6071 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 -3.5879 1.7599 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 -4.3985 -0.3949 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1544 -5.8145 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 -6.4874 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9468 -6.4408 1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1401 -7.0730 2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 -7.7715 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 -7.8353 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -7.2047 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 -3.8112 -0.9231 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 -4.2971 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 -4.5329 -2.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 -4.5980 -0.0666 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3963 -6.0304 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 -6.0310 1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 -4.7408 2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2298 -3.7861 1.1355 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -2.4000 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 -1.8740 1.9491 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 -1.3730 0.5456 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7024 -1.7877 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5065 -0.6087 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2345 -1.1099 -2.9369 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 -1.3709 -4.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 -1.0141 1.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7954 0.2134 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0758 0.2890 1.8583 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 1.5568 1.7688 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7422 2.1602 3.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 3.5264 3.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5374 4.5230 2.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8177 4.0247 4.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 1.4029 1.9256 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6432 2.1725 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 2.4863 2.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 2.7281 0.2203 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3965 3.1699 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 3.7413 -1.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3466 4.2614 -2.9493 S 0 0 0 0 0 4 0 0 0 0 0 0 3.8163 4.9390 -4.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 5.3195 -2.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 3.8947 0.3968 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 3.9383 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 4.3774 1.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 6.2613 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 7.5879 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6064 6.6031 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 6.0194 -2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2771 5.9542 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 4.0241 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 4.0655 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0072 2.5050 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 3.9393 -3.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 2.4573 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8067 4.7098 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 1.1113 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 2.5773 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9321 0.8622 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8033 -0.1011 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5730 1.0459 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0980 3.5959 2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3187 5.9741 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3274 6.4457 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0982 4.6305 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8211 0.6031 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 -1.0891 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 -1.2053 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -2.6393 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7776 -1.3513 -1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7994 -2.6516 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6133 -5.1247 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4403 -6.2213 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 -4.8217 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 -3.2244 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 -4.5255 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 -5.7702 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 -6.3872 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 -5.9001 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 -7.0099 3.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7578 -8.2849 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8484 -8.3902 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 -7.2534 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -2.8138 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 -4.3644 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 -6.6918 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2676 -6.5369 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8623 -6.0800 1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 -6.9010 2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 -4.9152 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7251 -4.4504 3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 -0.4793 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5283 -2.5071 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 -2.1220 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2838 -0.2498 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8383 0.2296 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 -0.7571 -5.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9154 -1.0956 -3.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8845 -2.4333 -4.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5928 -1.8583 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4675 2.1099 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6143 1.4719 3.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8460 2.2557 2.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1436 3.4785 3.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3484 5.2317 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 4.0531 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6046 5.0703 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4047 5.0561 4.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9211 4.1423 4.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4549 3.4206 5.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 0.5033 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 1.9766 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 2.3156 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0367 3.9473 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 2.8975 -2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 4.6031 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 5.1474 -4.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 5.9125 -4.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 4.2619 -5.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 4.8131 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 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 29 30 2 0 23 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 34 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 52 57 1 0 57 58 1 0 58 59 2 0 58 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 60 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 71 73 2 0 68 74 1 0 74 75 1 0 75 76 2 0 75 5 1 0 19 11 1 0 30 25 1 0 41 36 1 0 49 45 1 0 19 14 1 0 1 77 1 0 1 78 1 0 1 79 1 0 2 80 1 0 2 81 1 0 3 82 1 0 4 83 1 0 4 84 1 0 4 85 1 0 5 86 1 6 6 87 1 0 9 88 1 6 10 89 1 0 10 90 1 0 12 91 1 0 13 92 1 0 15 93 1 0 16 94 1 0 17 95 1 0 18 96 1 0 20 97 1 0 23 98 1 6 24 99 1 0 24100 1 0 26101 1 0 27102 1 0 28103 1 0 29104 1 0 30105 1 0 31106 1 0 34107 1 6 35108 1 0 35109 1 0 37110 1 0 38111 1 0 39112 1 0 40113 1 0 41114 1 0 42115 1 0 45116 1 6 46117 1 0 46118 1 0 47119 1 0 47120 1 0 48121 1 0 48122 1 0 52123 1 6 53124 1 0 53125 1 0 54126 1 0 54127 1 0 56128 1 0 56129 1 0 56130 1 0 57131 1 0 60132 1 6 61133 1 0 61134 1 0 62135 1 0 63136 1 0 63137 1 0 63138 1 0 64139 1 0 64140 1 0 64141 1 0 65142 1 0 68143 1 6 69144 1 0 69145 1 0 70146 1 0 70147 1 0 72148 1 0 72149 1 0 72150 1 0 74151 1 0 M END PDB for HMDB0036553 (Cyclolinopeptide H)HEADER PROTEIN 08-JAN-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 08-JAN-13 0 HETATM 1 O UNK 0 9.938 21.851 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 9.938 20.311 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.605 19.541 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 8.604 18.001 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 7.271 17.231 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 7.271 15.691 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 7.271 21.851 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 8.517 22.757 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.041 24.221 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 6.501 24.221 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 6.025 22.757 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 10.023 22.436 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 11.053 23.581 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.577 25.045 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.071 25.365 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 14.016 14.925 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 14.016 13.385 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 12.682 12.615 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 12.682 11.075 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 11.349 10.305 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 10.015 11.075 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 8.681 10.305 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 7.348 11.075 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 11.349 8.765 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 8.681 8.765 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 7.348 7.995 0.000 0.00 0.00 C+0 HETATM 27 S UNK 0 7.348 6.455 0.000 0.00 0.00 S+0 HETATM 28 C UNK 0 8.681 5.685 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 7.348 12.615 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 4.078 8.737 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 5.615 8.818 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 6.014 10.305 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 4.722 11.144 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 3.526 10.175 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.642 12.682 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 15.350 12.615 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 15.350 15.695 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 16.683 14.925 0.000 0.00 0.00 C+0 HETATM 39 S UNK 0 18.017 15.695 0.000 0.00 0.00 S+0 HETATM 40 C UNK 0 19.351 14.925 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 18.017 17.235 0.000 0.00 0.00 O+0 HETATM 42 N UNK 0 12.682 15.695 0.000 0.00 0.00 N+0 HETATM 43 N UNK 0 3.270 13.381 0.000 0.00 0.00 N+0 HETATM 44 O UNK 0 5.933 13.521 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 12.682 17.235 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 11.349 18.005 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 14.016 18.005 0.000 0.00 0.00 O+0 HETATM 48 N UNK 0 11.272 19.541 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 7.271 20.311 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 5.937 18.001 0.000 0.00 0.00 C+0 HETATM 51 N UNK 0 4.603 17.231 0.000 0.00 0.00 N+0 HETATM 52 C UNK 0 4.603 15.691 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 3.270 14.921 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 5.937 14.921 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 1.936 15.691 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 0.602 14.921 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 0.602 13.381 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.731 15.691 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.065 14.921 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.065 13.381 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.731 12.611 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 5.937 19.541 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 4.603 20.311 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 3.270 22.621 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 1.936 21.851 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 1.936 20.311 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 3.270 19.541 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 4.603 21.851 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 14.016 10.305 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 14.016 8.765 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 15.350 7.995 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 12.682 7.995 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 10.035 17.202 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 8.715 16.835 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 10.452 15.720 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 9.376 14.617 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 48 CONECT 3 2 4 49 CONECT 4 3 5 CONECT 5 4 6 50 CONECT 6 5 CONECT 7 8 11 49 CONECT 8 7 12 9 CONECT 9 10 8 15 CONECT 10 9 11 CONECT 11 10 7 CONECT 12 8 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 9 14 CONECT 16 17 37 42 CONECT 17 16 18 36 CONECT 18 17 19 CONECT 19 18 20 69 CONECT 20 19 21 24 CONECT 21 20 22 CONECT 22 21 23 25 CONECT 23 22 32 29 CONECT 24 20 CONECT 25 22 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 CONECT 29 23 CONECT 30 31 34 CONECT 31 30 32 CONECT 32 23 31 33 CONECT 33 32 34 35 CONECT 34 33 30 CONECT 35 33 43 44 CONECT 36 17 CONECT 37 16 38 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 16 45 CONECT 43 35 53 CONECT 44 35 CONECT 45 42 46 47 CONECT 46 45 48 73 CONECT 47 45 CONECT 48 2 46 CONECT 49 3 7 CONECT 50 5 51 62 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 55 43 CONECT 54 52 CONECT 55 53 56 CONECT 56 55 57 58 CONECT 57 56 61 CONECT 58 56 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 57 CONECT 62 50 63 CONECT 63 62 67 68 CONECT 64 65 68 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 63 66 CONECT 68 63 64 CONECT 69 19 70 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 CONECT 73 46 74 75 CONECT 74 73 CONECT 75 73 76 CONECT 76 75 MASTER 0 0 0 0 0 0 0 0 76 0 162 0 END 3D PDB for HMDB0036553 (Cyclolinopeptide H)COMPND HMDB0036553 HETATM 1 C1 UNL 1 -0.296 6.530 -0.926 1.00 0.00 C HETATM 2 C2 UNL 1 -1.187 5.690 -1.772 1.00 0.00 C HETATM 3 C3 UNL 1 -0.946 4.227 -1.753 1.00 0.00 C HETATM 4 C4 UNL 1 -1.983 3.599 -2.683 1.00 0.00 C HETATM 5 C5 UNL 1 -1.057 3.551 -0.418 1.00 0.00 C HETATM 6 N1 UNL 1 -2.377 3.734 0.135 1.00 0.00 N HETATM 7 C6 UNL 1 -3.161 2.667 0.611 1.00 0.00 C HETATM 8 O1 UNL 1 -3.672 2.712 1.801 1.00 0.00 O HETATM 9 C7 UNL 1 -3.483 1.436 -0.137 1.00 0.00 C HETATM 10 C8 UNL 1 -4.782 1.655 -0.896 1.00 0.00 C HETATM 11 C9 UNL 1 -5.943 1.948 -0.074 1.00 0.00 C HETATM 12 C10 UNL 1 -6.834 0.962 0.373 1.00 0.00 C HETATM 13 N2 UNL 1 -7.773 1.523 1.147 1.00 0.00 N HETATM 14 C11 UNL 1 -7.528 2.859 1.225 1.00 0.00 C HETATM 15 C12 UNL 1 -8.206 3.864 1.886 1.00 0.00 C HETATM 16 C13 UNL 1 -7.781 5.173 1.817 1.00 0.00 C HETATM 17 C14 UNL 1 -6.661 5.412 1.062 1.00 0.00 C HETATM 18 C15 UNL 1 -5.954 4.446 0.388 1.00 0.00 C HETATM 19 C16 UNL 1 -6.401 3.124 0.473 1.00 0.00 C HETATM 20 N3 UNL 1 -3.661 0.330 0.819 1.00 0.00 N HETATM 21 C17 UNL 1 -3.655 -1.015 0.530 1.00 0.00 C HETATM 22 O2 UNL 1 -4.672 -1.723 0.888 1.00 0.00 O HETATM 23 C18 UNL 1 -2.610 -1.830 -0.165 1.00 0.00 C HETATM 24 C19 UNL 1 -3.158 -2.197 -1.502 1.00 0.00 C HETATM 25 C20 UNL 1 -4.410 -2.972 -1.510 1.00 0.00 C HETATM 26 C21 UNL 1 -5.677 -2.420 -1.562 1.00 0.00 C HETATM 27 C22 UNL 1 -6.842 -3.154 -1.579 1.00 0.00 C HETATM 28 C23 UNL 1 -6.712 -4.532 -1.541 1.00 0.00 C HETATM 29 C24 UNL 1 -5.475 -5.143 -1.488 1.00 0.00 C HETATM 30 C25 UNL 1 -4.357 -4.346 -1.474 1.00 0.00 C HETATM 31 N4 UNL 1 -2.163 -2.912 0.660 1.00 0.00 N HETATM 32 C26 UNL 1 -0.948 -3.607 0.677 1.00 0.00 C HETATM 33 O3 UNL 1 -0.245 -3.588 1.760 1.00 0.00 O HETATM 34 C27 UNL 1 -0.306 -4.399 -0.395 1.00 0.00 C HETATM 35 C28 UNL 1 -0.154 -5.814 0.098 1.00 0.00 C HETATM 36 C29 UNL 1 -1.416 -6.487 0.432 1.00 0.00 C HETATM 37 C30 UNL 1 -1.947 -6.441 1.696 1.00 0.00 C HETATM 38 C31 UNL 1 -3.140 -7.073 2.030 1.00 0.00 C HETATM 39 C32 UNL 1 -3.815 -7.771 1.060 1.00 0.00 C HETATM 40 C33 UNL 1 -3.304 -7.835 -0.218 1.00 0.00 C HETATM 41 C34 UNL 1 -2.123 -7.205 -0.533 1.00 0.00 C HETATM 42 N5 UNL 1 0.905 -3.811 -0.923 1.00 0.00 N HETATM 43 C35 UNL 1 2.203 -4.297 -1.046 1.00 0.00 C HETATM 44 O4 UNL 1 2.579 -4.533 -2.268 1.00 0.00 O HETATM 45 C36 UNL 1 3.246 -4.598 -0.067 1.00 0.00 C HETATM 46 C37 UNL 1 3.396 -6.030 0.328 1.00 0.00 C HETATM 47 C38 UNL 1 3.765 -6.031 1.768 1.00 0.00 C HETATM 48 C39 UNL 1 3.171 -4.741 2.257 1.00 0.00 C HETATM 49 N6 UNL 1 3.230 -3.786 1.136 1.00 0.00 N HETATM 50 C40 UNL 1 3.242 -2.400 1.188 1.00 0.00 C HETATM 51 O5 UNL 1 2.330 -1.874 1.949 1.00 0.00 O HETATM 52 C41 UNL 1 4.095 -1.373 0.546 1.00 0.00 C HETATM 53 C42 UNL 1 4.702 -1.788 -0.754 1.00 0.00 C HETATM 54 C43 UNL 1 5.507 -0.609 -1.322 1.00 0.00 C HETATM 55 S1 UNL 1 6.235 -1.110 -2.937 1.00 0.00 S HETATM 56 C44 UNL 1 4.907 -1.371 -4.142 1.00 0.00 C HETATM 57 N7 UNL 1 5.196 -1.014 1.420 1.00 0.00 N HETATM 58 C45 UNL 1 5.795 0.213 1.672 1.00 0.00 C HETATM 59 O6 UNL 1 7.076 0.289 1.858 1.00 0.00 O HETATM 60 C46 UNL 1 5.129 1.557 1.769 1.00 0.00 C HETATM 61 C47 UNL 1 5.742 2.160 3.056 1.00 0.00 C HETATM 62 C48 UNL 1 5.240 3.526 3.357 1.00 0.00 C HETATM 63 C49 UNL 1 5.537 4.523 2.269 1.00 0.00 C HETATM 64 C50 UNL 1 5.818 4.025 4.667 1.00 0.00 C HETATM 65 N8 UNL 1 3.706 1.403 1.926 1.00 0.00 N HETATM 66 C51 UNL 1 2.643 2.172 1.533 1.00 0.00 C HETATM 67 O7 UNL 1 1.807 2.486 2.485 1.00 0.00 O HETATM 68 C52 UNL 1 2.244 2.728 0.220 1.00 0.00 C HETATM 69 C53 UNL 1 3.397 3.170 -0.644 1.00 0.00 C HETATM 70 C54 UNL 1 2.900 3.741 -1.972 1.00 0.00 C HETATM 71 S2 UNL 1 4.347 4.261 -2.949 1.00 0.00 S HETATM 72 C55 UNL 1 3.816 4.939 -4.523 1.00 0.00 C HETATM 73 O8 UNL 1 5.135 5.320 -2.196 1.00 0.00 O HETATM 74 N9 UNL 1 1.387 3.895 0.397 1.00 0.00 N HETATM 75 C56 UNL 1 0.003 3.938 0.547 1.00 0.00 C HETATM 76 O9 UNL 1 -0.463 4.377 1.681 1.00 0.00 O HETATM 77 H1 UNL 1 0.741 6.261 -1.083 1.00 0.00 H HETATM 78 H2 UNL 1 -0.398 7.588 -1.306 1.00 0.00 H HETATM 79 H3 UNL 1 -0.606 6.603 0.136 1.00 0.00 H HETATM 80 H4 UNL 1 -0.995 6.019 -2.838 1.00 0.00 H HETATM 81 H5 UNL 1 -2.277 5.954 -1.640 1.00 0.00 H HETATM 82 H6 UNL 1 0.029 4.024 -2.225 1.00 0.00 H HETATM 83 H7 UNL 1 -2.964 4.065 -2.466 1.00 0.00 H HETATM 84 H8 UNL 1 -2.007 2.505 -2.621 1.00 0.00 H HETATM 85 H9 UNL 1 -1.756 3.939 -3.739 1.00 0.00 H HETATM 86 H10 UNL 1 -0.927 2.457 -0.615 1.00 0.00 H HETATM 87 H11 UNL 1 -2.807 4.710 0.214 1.00 0.00 H HETATM 88 H12 UNL 1 -2.718 1.111 -0.843 1.00 0.00 H HETATM 89 H13 UNL 1 -4.571 2.577 -1.523 1.00 0.00 H HETATM 90 H14 UNL 1 -4.932 0.862 -1.655 1.00 0.00 H HETATM 91 H15 UNL 1 -6.803 -0.101 0.152 1.00 0.00 H HETATM 92 H16 UNL 1 -8.573 1.046 1.629 1.00 0.00 H HETATM 93 H17 UNL 1 -9.098 3.596 2.473 1.00 0.00 H HETATM 94 H18 UNL 1 -8.319 5.974 2.343 1.00 0.00 H HETATM 95 H19 UNL 1 -6.327 6.446 1.007 1.00 0.00 H HETATM 96 H20 UNL 1 -5.098 4.631 -0.206 1.00 0.00 H HETATM 97 H21 UNL 1 -3.821 0.603 1.844 1.00 0.00 H HETATM 98 H22 UNL 1 -1.787 -1.089 -0.385 1.00 0.00 H HETATM 99 H23 UNL 1 -3.391 -1.205 -2.004 1.00 0.00 H HETATM 100 H24 UNL 1 -2.400 -2.639 -2.184 1.00 0.00 H HETATM 101 H25 UNL 1 -5.778 -1.351 -1.595 1.00 0.00 H HETATM 102 H26 UNL 1 -7.799 -2.652 -1.620 1.00 0.00 H HETATM 103 H27 UNL 1 -7.613 -5.125 -1.552 1.00 0.00 H HETATM 104 H28 UNL 1 -5.440 -6.221 -1.462 1.00 0.00 H HETATM 105 H29 UNL 1 -3.394 -4.822 -1.435 1.00 0.00 H HETATM 106 H30 UNL 1 -2.888 -3.224 1.394 1.00 0.00 H HETATM 107 H31 UNL 1 -1.058 -4.525 -1.252 1.00 0.00 H HETATM 108 H32 UNL 1 0.539 -5.770 0.972 1.00 0.00 H HETATM 109 H33 UNL 1 0.351 -6.387 -0.711 1.00 0.00 H HETATM 110 H34 UNL 1 -1.429 -5.900 2.481 1.00 0.00 H HETATM 111 H35 UNL 1 -3.532 -7.010 3.055 1.00 0.00 H HETATM 112 H36 UNL 1 -4.758 -8.285 1.274 1.00 0.00 H HETATM 113 H37 UNL 1 -3.848 -8.390 -0.976 1.00 0.00 H HETATM 114 H38 UNL 1 -1.721 -7.253 -1.542 1.00 0.00 H HETATM 115 H39 UNL 1 0.712 -2.814 -1.291 1.00 0.00 H HETATM 116 H40 UNL 1 4.283 -4.364 -0.494 1.00 0.00 H HETATM 117 H41 UNL 1 2.560 -6.692 0.151 1.00 0.00 H HETATM 118 H42 UNL 1 4.268 -6.537 -0.206 1.00 0.00 H HETATM 119 H43 UNL 1 4.862 -6.080 1.911 1.00 0.00 H HETATM 120 H44 UNL 1 3.295 -6.901 2.278 1.00 0.00 H HETATM 121 H45 UNL 1 2.104 -4.915 2.530 1.00 0.00 H HETATM 122 H46 UNL 1 3.725 -4.450 3.143 1.00 0.00 H HETATM 123 H47 UNL 1 3.448 -0.479 0.299 1.00 0.00 H HETATM 124 H48 UNL 1 5.528 -2.507 -0.473 1.00 0.00 H HETATM 125 H49 UNL 1 4.041 -2.122 -1.533 1.00 0.00 H HETATM 126 H50 UNL 1 6.284 -0.250 -0.660 1.00 0.00 H HETATM 127 H51 UNL 1 4.838 0.230 -1.582 1.00 0.00 H HETATM 128 H52 UNL 1 5.035 -0.757 -5.059 1.00 0.00 H HETATM 129 H53 UNL 1 3.915 -1.096 -3.734 1.00 0.00 H HETATM 130 H54 UNL 1 4.885 -2.433 -4.453 1.00 0.00 H HETATM 131 H55 UNL 1 5.593 -1.858 1.944 1.00 0.00 H HETATM 132 H56 UNL 1 5.467 2.110 0.898 1.00 0.00 H HETATM 133 H57 UNL 1 5.614 1.472 3.885 1.00 0.00 H HETATM 134 H58 UNL 1 6.846 2.256 2.858 1.00 0.00 H HETATM 135 H59 UNL 1 4.144 3.479 3.498 1.00 0.00 H HETATM 136 H60 UNL 1 6.348 5.232 2.564 1.00 0.00 H HETATM 137 H61 UNL 1 5.886 4.053 1.321 1.00 0.00 H HETATM 138 H62 UNL 1 4.605 5.070 2.036 1.00 0.00 H HETATM 139 H63 UNL 1 5.405 5.056 4.820 1.00 0.00 H HETATM 140 H64 UNL 1 6.921 4.142 4.631 1.00 0.00 H HETATM 141 H65 UNL 1 5.455 3.421 5.498 1.00 0.00 H HETATM 142 H66 UNL 1 3.455 0.503 2.477 1.00 0.00 H HETATM 143 H67 UNL 1 1.684 1.977 -0.393 1.00 0.00 H HETATM 144 H68 UNL 1 4.086 2.316 -0.894 1.00 0.00 H HETATM 145 H69 UNL 1 4.037 3.947 -0.189 1.00 0.00 H HETATM 146 H70 UNL 1 2.444 2.898 -2.525 1.00 0.00 H HETATM 147 H71 UNL 1 2.260 4.603 -1.807 1.00 0.00 H HETATM 148 H72 UNL 1 2.724 5.147 -4.551 1.00 0.00 H HETATM 149 H73 UNL 1 4.316 5.913 -4.671 1.00 0.00 H HETATM 150 H74 UNL 1 4.041 4.262 -5.377 1.00 0.00 H HETATM 151 H75 UNL 1 1.908 4.813 0.430 1.00 0.00 H CONECT 1 2 77 78 79 CONECT 2 3 80 81 CONECT 3 4 5 82 CONECT 4 83 84 85 CONECT 5 6 75 86 CONECT 6 7 87 CONECT 7 8 8 9 CONECT 9 10 20 88 CONECT 10 11 89 90 CONECT 11 12 12 19 CONECT 12 13 91 CONECT 13 14 92 CONECT 14 15 15 19 CONECT 15 16 93 CONECT 16 17 17 94 CONECT 17 18 95 CONECT 18 19 19 96 CONECT 20 21 97 CONECT 21 22 22 23 CONECT 23 24 31 98 CONECT 24 25 99 100 CONECT 25 26 26 30 CONECT 26 27 101 CONECT 27 28 28 102 CONECT 28 29 103 CONECT 29 30 30 104 CONECT 30 105 CONECT 31 32 106 CONECT 32 33 33 34 CONECT 34 35 42 107 CONECT 35 36 108 109 CONECT 36 37 37 41 CONECT 37 38 110 CONECT 38 39 39 111 CONECT 39 40 112 CONECT 40 41 41 113 CONECT 41 114 CONECT 42 43 115 CONECT 43 44 44 45 CONECT 45 46 49 116 CONECT 46 47 117 118 CONECT 47 48 119 120 CONECT 48 49 121 122 CONECT 49 50 CONECT 50 51 51 52 CONECT 52 53 57 123 CONECT 53 54 124 125 CONECT 54 55 126 127 CONECT 55 56 CONECT 56 128 129 130 CONECT 57 58 131 CONECT 58 59 59 60 CONECT 60 61 65 132 CONECT 61 62 133 134 CONECT 62 63 64 135 CONECT 63 136 137 138 CONECT 64 139 140 141 CONECT 65 66 142 CONECT 66 67 67 68 CONECT 68 69 74 143 CONECT 69 70 144 145 CONECT 70 71 146 147 CONECT 71 72 73 73 CONECT 72 148 149 150 CONECT 74 75 151 CONECT 75 76 76 END SMILES for HMDB0036553 (Cyclolinopeptide H)CCC(C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC1=O INCHI for HMDB0036553 (Cyclolinopeptide H)InChI=1S/C56H75N9O9S2/c1-7-35(4)48-55(72)58-41(25-28-76(6)74)49(66)60-43(29-34(2)3)50(67)59-42(24-27-75-5)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(38)40/h8-15,17-22,33-35,41-48,57H,7,16,23-32H2,1-6H3,(H,58,72)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,71)(H,64,70)/t35?,41-,42-,43-,44-,45-,46-,47-,48-,76?/m0/s1 3D Structure for HMDB0036553 (Cyclolinopeptide H) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C56H75N9O9S2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1082.38 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1081.512916423 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-12-(butan-2-yl)-9-(1H-indol-3-ylmethyl)-15-(2-methanesulfinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulfanyl)ethyl]-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15-(2-methanesulfinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulfanyl)ethyl]-12-(sec-butyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC1=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C56H75N9O9S2/c1-7-35(4)48-55(72)58-41(25-28-76(6)74)49(66)60-43(29-34(2)3)50(67)59-42(24-27-75-5)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(38)40/h8-15,17-22,33-35,41-48,57H,7,16,23-32H2,1-6H3,(H,58,72)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,71)(H,64,70)/t35?,41-,42-,43-,44-,45-,46-,47-,48-,76?/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RGLVOQUKDGQVGR-OHQPZZPYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Amino acids, peptides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Oligopeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Biological location
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Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Biological role
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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 IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | FDB015456 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00027046 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 4911170 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 6398540 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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