Showing metabocard for 3-Decaprenyl-4-hydroxy-5-methoxybenzoate (HMDB0060252)
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Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2013-05-09 21:13:36 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 03:17:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0060252 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3-Decaprenyl-4-hydroxy-5-methoxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3-Decaprenyl-4-hydroxy-5-methoxybenzoate, also known as 4-hydroxy-3-methoxy-5-decaprenylbenzoic acid, belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group. 3-Decaprenyl-4-hydroxy-5-methoxybenzoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0060252 (3-Decaprenyl-4-hydroxy-5-methoxybenzoate)Mrv0541 05091314132D 62 62 0 0 0 0 999 V2000 28.5788 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22 13 1 0 0 0 0 23 13 1 0 0 0 0 24 14 1 0 0 0 0 25 14 1 0 0 0 0 26 15 1 0 0 0 0 27 15 1 0 0 0 0 28 16 1 0 0 0 0 29 16 1 0 0 0 0 30 17 1 0 0 0 0 31 17 1 0 0 0 0 32 18 1 0 0 0 0 33 18 1 0 0 0 0 34 19 1 0 0 0 0 35 19 1 0 0 0 0 36 20 1 0 0 0 0 37 20 1 0 0 0 0 38 21 1 0 0 0 0 39 21 1 0 0 0 0 41 40 1 0 0 0 0 44 1 1 0 0 0 0 44 2 1 0 0 0 0 44 22 2 0 0 0 0 45 3 1 0 0 0 0 45 23 1 0 0 0 0 45 24 2 0 0 0 0 46 4 1 0 0 0 0 46 25 1 0 0 0 0 46 26 2 0 0 0 0 47 5 1 0 0 0 0 47 27 1 0 0 0 0 47 28 2 0 0 0 0 48 6 1 0 0 0 0 48 29 1 0 0 0 0 48 30 2 0 0 0 0 49 7 1 0 0 0 0 49 31 1 0 0 0 0 49 32 2 0 0 0 0 50 8 1 0 0 0 0 50 33 1 0 0 0 0 50 34 2 0 0 0 0 51 9 1 0 0 0 0 51 35 1 0 0 0 0 51 36 2 0 0 0 0 52 10 1 0 0 0 0 52 37 1 0 0 0 0 52 38 2 0 0 0 0 53 11 1 0 0 0 0 53 39 1 0 0 0 0 53 40 2 0 0 0 0 54 41 1 0 0 0 0 54 42 2 0 0 0 0 55 42 1 0 0 0 0 55 43 2 0 0 0 0 56 43 1 0 0 0 0 57 54 1 0 0 0 0 57 56 2 0 0 0 0 58 55 1 0 0 0 0 59 57 1 0 0 0 0 60 58 2 0 0 0 0 61 58 1 0 0 0 0 62 12 1 0 0 0 0 62 56 1 0 0 0 0 M END 3D MOL for HMDB0060252 (3-Decaprenyl-4-hydroxy-5-methoxybenzoate)HMDB0060252 RDKit 3D 3-Decaprenyl-4-hydroxy-5-methoxybenzoate 150150 0 0 0 0 0 0 0 0999 V2000 18.5035 0.6191 4.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6707 0.2797 3.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0150 0.3987 1.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2508 0.8815 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5901 0.9964 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9029 1.4971 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7490 1.8314 0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2279 1.6062 -1.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6689 0.6200 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4212 0.1323 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4835 -0.2568 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4157 0.7038 -1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1467 0.3135 -1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8469 -1.0921 -1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0520 1.2789 -1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0743 1.3586 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0547 2.3588 -1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7397 2.1050 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2748 0.7085 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8197 3.2019 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7144 3.5289 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7644 2.3955 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5280 2.5487 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 3.8416 -1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5047 1.5339 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8285 0.2775 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5679 -0.5590 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 -0.8022 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -0.2941 2.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 -1.5990 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 -0.7388 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 -1.5416 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 -1.1478 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4689 0.0829 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 -1.8627 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1594 -0.9034 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4721 -1.5288 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2937 -1.5444 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8283 -0.9320 2.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6455 -2.1426 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0058 -2.7306 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3919 -3.2858 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5950 -4.5667 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3491 -5.3925 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8761 -5.2528 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1278 -4.4697 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3352 -3.5107 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6884 -2.2379 -0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9177 -1.6511 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8295 -1.4558 -2.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1906 -0.8909 -2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5955 0.0682 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6621 -0.0741 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5143 -1.2708 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0464 0.9274 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0748 2.0705 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4891 3.0789 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7809 4.3217 1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7004 4.7274 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1819 5.2906 2.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1164 0.0306 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8961 -0.4445 1.3633 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9702 0.4283 5.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4367 0.0054 4.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7550 1.7148 4.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0030 1.1880 2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9149 1.0212 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9405 0.7153 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1410 -1.3098 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0857 -0.2878 -2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6182 1.7466 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0602 -1.4604 -0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7455 -1.2535 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3151 -1.7983 -2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5097 2.3095 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5611 1.1346 -2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7034 0.4004 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6763 1.7856 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3329 3.4168 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0502 -0.0242 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1105 0.4152 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3577 0.5427 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4152 4.1352 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4289 2.9451 -2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1584 4.4524 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1140 3.8020 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9740 1.4668 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9008 4.0488 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 3.7042 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1520 4.6743 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 1.2514 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 2.0270 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 0.4216 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 -0.2608 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 -0.9101 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3944 0.8130 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 -0.7451 2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -0.5909 2.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -2.5067 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 -1.8694 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 0.1753 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 -0.4308 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 -2.4181 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 0.1979 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 0.9878 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5593 -0.0061 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 -2.7400 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0652 -2.2092 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0993 -0.0946 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9995 -0.3813 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8308 -1.9835 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8656 -1.3589 2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5507 -1.1636 3.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7615 0.1725 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4350 -1.4272 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6858 -2.9900 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2591 -3.4132 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0362 -1.8582 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1951 -2.6088 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5970 -6.4677 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9124 -5.1895 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6634 -5.1913 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8724 -6.0191 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9300 -5.8691 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0968 -3.9884 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9753 -5.2160 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1773 -3.9020 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9759 -0.5406 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9421 -1.9837 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2386 -1.9953 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4892 -2.0377 -3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0951 -0.5995 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9021 -1.7515 -2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2758 -0.4337 -3.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0036 0.9763 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0259 -2.2025 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8281 -1.4026 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4374 -1.1434 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0530 1.3606 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1366 0.4570 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1194 2.5515 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0436 1.7387 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5397 2.7549 2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4629 4.2065 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6783 4.5231 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8612 5.8362 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7278 6.2918 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7888 4.9331 3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2803 5.3983 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6478 -0.5299 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 48 49 1 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 53 54 1 0 53 55 1 0 55 56 1 0 56 57 1 0 57 58 2 3 58 59 1 0 58 60 1 0 10 61 2 0 61 62 1 0 61 3 1 0 1 63 1 0 1 64 1 0 1 65 1 0 4 66 1 0 8 67 1 0 9 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 14 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 16 78 1 0 17 79 1 0 19 80 1 0 19 81 1 0 19 82 1 0 20 83 1 0 20 84 1 0 21 85 1 0 21 86 1 0 22 87 1 0 24 88 1 0 24 89 1 0 24 90 1 0 25 91 1 0 25 92 1 0 26 93 1 0 26 94 1 0 27 95 1 0 29 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 34104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 39112 1 0 39113 1 0 39114 1 0 40115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 44120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 49128 1 0 49129 1 0 49130 1 0 50131 1 0 50132 1 0 51133 1 0 51134 1 0 52135 1 0 54136 1 0 54137 1 0 54138 1 0 55139 1 0 55140 1 0 56141 1 0 56142 1 0 57143 1 0 59144 1 0 59145 1 0 59146 1 0 60147 1 0 60148 1 0 60149 1 0 62150 1 0 M END 3D SDF for HMDB0060252 (3-Decaprenyl-4-hydroxy-5-methoxybenzoate)Mrv0541 05091314132D 62 62 0 0 0 0 999 V2000 28.5788 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22 13 1 0 0 0 0 23 13 1 0 0 0 0 24 14 1 0 0 0 0 25 14 1 0 0 0 0 26 15 1 0 0 0 0 27 15 1 0 0 0 0 28 16 1 0 0 0 0 29 16 1 0 0 0 0 30 17 1 0 0 0 0 31 17 1 0 0 0 0 32 18 1 0 0 0 0 33 18 1 0 0 0 0 34 19 1 0 0 0 0 35 19 1 0 0 0 0 36 20 1 0 0 0 0 37 20 1 0 0 0 0 38 21 1 0 0 0 0 39 21 1 0 0 0 0 41 40 1 0 0 0 0 44 1 1 0 0 0 0 44 2 1 0 0 0 0 44 22 2 0 0 0 0 45 3 1 0 0 0 0 45 23 1 0 0 0 0 45 24 2 0 0 0 0 46 4 1 0 0 0 0 46 25 1 0 0 0 0 46 26 2 0 0 0 0 47 5 1 0 0 0 0 47 27 1 0 0 0 0 47 28 2 0 0 0 0 48 6 1 0 0 0 0 48 29 1 0 0 0 0 48 30 2 0 0 0 0 49 7 1 0 0 0 0 49 31 1 0 0 0 0 49 32 2 0 0 0 0 50 8 1 0 0 0 0 50 33 1 0 0 0 0 50 34 2 0 0 0 0 51 9 1 0 0 0 0 51 35 1 0 0 0 0 51 36 2 0 0 0 0 52 10 1 0 0 0 0 52 37 1 0 0 0 0 52 38 2 0 0 0 0 53 11 1 0 0 0 0 53 39 1 0 0 0 0 53 40 2 0 0 0 0 54 41 1 0 0 0 0 54 42 2 0 0 0 0 55 42 1 0 0 0 0 55 43 2 0 0 0 0 56 43 1 0 0 0 0 57 54 1 0 0 0 0 57 56 2 0 0 0 0 58 55 1 0 0 0 0 59 57 1 0 0 0 0 60 58 2 0 0 0 0 61 58 1 0 0 0 0 62 12 1 0 0 0 0 62 56 1 0 0 0 0 M END > <DATABASE_ID> HMDB0060252 > <DATABASE_NAME> hmdb > <SMILES> COC1=C(O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=CC(=C1)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ > <INCHI_KEY> WCQCNOIKXGNDLX-RDSVHMIISA-N > <FORMULA> C58H88O4 > <MOLECULAR_WEIGHT> 849.3169 > <EXACT_MASS> 848.668261304 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_AVERAGE_POLARIZABILITY> 109.57716480848372 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxy-5-methoxybenzoic acid > <ALOGPS_LOGP> 9.77 > <JCHEM_LOGP> 17.835587610999994 > <ALOGPS_LOGS> -6.57 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.94973344142635 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.123354778746248 > <JCHEM_PKA_STRONGEST_BASIC> -4.903048193311705 > <JCHEM_POLAR_SURFACE_AREA> 66.76 > <JCHEM_REFRACTIVITY> 280.2244999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 31 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.29e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxy-5-methoxybenzoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0060252 (3-Decaprenyl-4-hydroxy-5-methoxybenzoate)HMDB0060252 RDKit 3D 3-Decaprenyl-4-hydroxy-5-methoxybenzoate 150150 0 0 0 0 0 0 0 0999 V2000 18.5035 0.6191 4.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6707 0.2797 3.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0150 0.3987 1.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2508 0.8815 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5901 0.9964 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9029 1.4971 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7490 1.8314 0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2279 1.6062 -1.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6689 0.6200 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4212 0.1323 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4835 -0.2568 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4157 0.7038 -1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1467 0.3135 -1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8469 -1.0921 -1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0520 1.2789 -1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0743 1.3586 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0547 2.3588 -1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7397 2.1050 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2748 0.7085 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8197 3.2019 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7144 3.5289 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7644 2.3955 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5280 2.5487 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 3.8416 -1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5047 1.5339 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8285 0.2775 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5679 -0.5590 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 -0.8022 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3481 -0.2941 2.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 -1.5990 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 -0.7388 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 -1.5416 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 -1.1478 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4689 0.0829 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 -1.8627 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1594 -0.9034 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4721 -1.5288 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2937 -1.5444 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8283 -0.9320 2.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6455 -2.1426 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0058 -2.7306 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3919 -3.2858 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5950 -4.5667 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3491 -5.3925 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8761 -5.2528 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1278 -4.4697 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3352 -3.5107 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6884 -2.2379 -0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9177 -1.6511 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8295 -1.4558 -2.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1906 -0.8909 -2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5955 0.0682 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6621 -0.0741 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5143 -1.2708 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0464 0.9274 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0748 2.0705 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4891 3.0789 1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7809 4.3217 1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7004 4.7274 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1819 5.2906 2.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1164 0.0306 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8961 -0.4445 1.3633 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9702 0.4283 5.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4367 0.0054 4.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7550 1.7148 4.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0030 1.1880 2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9149 1.0212 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9405 0.7153 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1410 -1.3098 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0857 -0.2878 -2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6182 1.7466 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0602 -1.4604 -0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7455 -1.2535 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3151 -1.7983 -2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5097 2.3095 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5611 1.1346 -2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7034 0.4004 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6763 1.7856 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3329 3.4168 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0502 -0.0242 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1105 0.4152 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3577 0.5427 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4152 4.1352 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4289 2.9451 -2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1584 4.4524 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1140 3.8020 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9740 1.4668 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9008 4.0488 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 3.7042 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1520 4.6743 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 1.2514 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 2.0270 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 0.4216 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 -0.2608 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 -0.9101 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3944 0.8130 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 -0.7451 2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -0.5909 2.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -2.5067 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 -1.8694 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 0.1753 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 -0.4308 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 -2.4181 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 0.1979 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 0.9878 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5593 -0.0061 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 -2.7400 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0652 -2.2092 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0993 -0.0946 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9995 -0.3813 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8308 -1.9835 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8656 -1.3589 2.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5507 -1.1636 3.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7615 0.1725 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4350 -1.4272 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6858 -2.9900 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2591 -3.4132 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0362 -1.8582 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1951 -2.6088 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5970 -6.4677 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9124 -5.1895 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6634 -5.1913 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8724 -6.0191 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9300 -5.8691 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0968 -3.9884 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9753 -5.2160 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1773 -3.9020 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9759 -0.5406 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9421 -1.9837 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2386 -1.9953 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4892 -2.0377 -3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0951 -0.5995 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9021 -1.7515 -2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2758 -0.4337 -3.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0036 0.9763 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0259 -2.2025 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8281 -1.4026 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4374 -1.1434 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0530 1.3606 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1366 0.4570 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1194 2.5515 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0436 1.7387 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5397 2.7549 2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4629 4.2065 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6783 4.5231 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8612 5.8362 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7278 6.2918 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7888 4.9331 3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2803 5.3983 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6478 -0.5299 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 48 49 1 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 53 54 1 0 53 55 1 0 55 56 1 0 56 57 1 0 57 58 2 3 58 59 1 0 58 60 1 0 10 61 2 0 61 62 1 0 61 3 1 0 1 63 1 0 1 64 1 0 1 65 1 0 4 66 1 0 8 67 1 0 9 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 14 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 16 78 1 0 17 79 1 0 19 80 1 0 19 81 1 0 19 82 1 0 20 83 1 0 20 84 1 0 21 85 1 0 21 86 1 0 22 87 1 0 24 88 1 0 24 89 1 0 24 90 1 0 25 91 1 0 25 92 1 0 26 93 1 0 26 94 1 0 27 95 1 0 29 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 34104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 39112 1 0 39113 1 0 39114 1 0 40115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 44120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 49128 1 0 49129 1 0 49130 1 0 50131 1 0 50132 1 0 51133 1 0 51134 1 0 52135 1 0 54136 1 0 54137 1 0 54138 1 0 55139 1 0 55140 1 0 56141 1 0 56142 1 0 57143 1 0 59144 1 0 59145 1 0 59146 1 0 60147 1 0 60148 1 0 60149 1 0 62150 1 0 M END PDB for HMDB0060252 (3-Decaprenyl-4-hydroxy-5-methoxybenzoate)HEADER PROTEIN 09-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-MAY-13 0 HETATM 1 C UNK 0 53.347 4.620 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 52.014 2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 46.679 2.310 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 41.344 2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 36.009 2.310 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 30.675 2.310 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 25.340 2.310 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 20.005 2.310 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 14.671 2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 9.336 2.310 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 49.346 3.850 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 44.011 3.850 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 38.677 3.850 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 33.342 3.850 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 28.007 3.850 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 22.673 3.850 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 17.338 3.850 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.668 3.850 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 50.680 4.620 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 48.013 4.620 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 45.345 4.620 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 42.678 4.620 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 40.010 4.620 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 37.343 4.620 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 34.676 4.620 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 32.008 4.620 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 29.341 4.620 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 26.674 4.620 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 24.006 4.620 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 21.339 4.620 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 18.672 4.620 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 16.004 4.620 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 13.337 4.620 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 10.669 4.620 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 5.335 4.620 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 2.667 4.620 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 1.334 3.850 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 52.014 3.850 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 46.679 3.850 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 41.344 3.850 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 36.009 3.850 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 30.675 3.850 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 25.340 3.850 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 20.005 3.850 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 14.671 3.850 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 9.336 3.850 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 4.001 3.850 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -1.334 2.310 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 5.335 0.000 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -1.334 -0.770 0.000 0.00 0.00 O+0 CONECT 1 44 CONECT 2 44 CONECT 3 45 CONECT 4 46 CONECT 5 47 CONECT 6 48 CONECT 7 49 CONECT 8 50 CONECT 9 51 CONECT 10 52 CONECT 11 53 CONECT 12 62 CONECT 13 22 23 CONECT 14 24 25 CONECT 15 26 27 CONECT 16 28 29 CONECT 17 30 31 CONECT 18 32 33 CONECT 19 34 35 CONECT 20 36 37 CONECT 21 38 39 CONECT 22 13 44 CONECT 23 13 45 CONECT 24 14 45 CONECT 25 14 46 CONECT 26 15 46 CONECT 27 15 47 CONECT 28 16 47 CONECT 29 16 48 CONECT 30 17 48 CONECT 31 17 49 CONECT 32 18 49 CONECT 33 18 50 CONECT 34 19 50 CONECT 35 19 51 CONECT 36 20 51 CONECT 37 20 52 CONECT 38 21 52 CONECT 39 21 53 CONECT 40 41 53 CONECT 41 40 54 CONECT 42 54 55 CONECT 43 55 56 CONECT 44 1 2 22 CONECT 45 3 23 24 CONECT 46 4 25 26 CONECT 47 5 27 28 CONECT 48 6 29 30 CONECT 49 7 31 32 CONECT 50 8 33 34 CONECT 51 9 35 36 CONECT 52 10 37 38 CONECT 53 11 39 40 CONECT 54 41 42 57 CONECT 55 42 43 58 CONECT 56 43 57 62 CONECT 57 54 56 59 CONECT 58 55 60 61 CONECT 59 57 CONECT 60 58 CONECT 61 58 CONECT 62 12 56 MASTER 0 0 0 0 0 0 0 0 62 0 124 0 END 3D PDB for HMDB0060252 (3-Decaprenyl-4-hydroxy-5-methoxybenzoate)COMPND HMDB0060252 HETATM 1 C1 UNL 1 18.503 0.619 4.380 1.00 0.00 C HETATM 2 O1 UNL 1 17.671 0.280 3.318 1.00 0.00 O HETATM 3 C2 UNL 1 18.015 0.399 1.982 1.00 0.00 C HETATM 4 C3 UNL 1 19.251 0.881 1.610 1.00 0.00 C HETATM 5 C4 UNL 1 19.590 0.996 0.257 1.00 0.00 C HETATM 6 C5 UNL 1 20.903 1.497 -0.110 1.00 0.00 C HETATM 7 O2 UNL 1 21.749 1.831 0.742 1.00 0.00 O HETATM 8 O3 UNL 1 21.228 1.606 -1.449 1.00 0.00 O HETATM 9 C6 UNL 1 18.669 0.620 -0.695 1.00 0.00 C HETATM 10 C7 UNL 1 17.421 0.132 -0.340 1.00 0.00 C HETATM 11 C8 UNL 1 16.483 -0.257 -1.407 1.00 0.00 C HETATM 12 C9 UNL 1 15.416 0.704 -1.635 1.00 0.00 C HETATM 13 C10 UNL 1 14.147 0.314 -1.623 1.00 0.00 C HETATM 14 C11 UNL 1 13.847 -1.092 -1.378 1.00 0.00 C HETATM 15 C12 UNL 1 13.052 1.279 -1.863 1.00 0.00 C HETATM 16 C13 UNL 1 12.074 1.359 -0.717 1.00 0.00 C HETATM 17 C14 UNL 1 11.055 2.359 -1.049 1.00 0.00 C HETATM 18 C15 UNL 1 9.740 2.105 -1.213 1.00 0.00 C HETATM 19 C16 UNL 1 9.275 0.709 -1.046 1.00 0.00 C HETATM 20 C17 UNL 1 8.820 3.202 -1.586 1.00 0.00 C HETATM 21 C18 UNL 1 7.714 3.529 -0.675 1.00 0.00 C HETATM 22 C19 UNL 1 6.764 2.395 -0.519 1.00 0.00 C HETATM 23 C20 UNL 1 5.528 2.549 -1.031 1.00 0.00 C HETATM 24 C21 UNL 1 5.172 3.842 -1.729 1.00 0.00 C HETATM 25 C22 UNL 1 4.505 1.534 -0.923 1.00 0.00 C HETATM 26 C23 UNL 1 4.829 0.277 -0.180 1.00 0.00 C HETATM 27 C24 UNL 1 3.568 -0.559 -0.268 1.00 0.00 C HETATM 28 C25 UNL 1 2.906 -0.802 0.837 1.00 0.00 C HETATM 29 C26 UNL 1 3.348 -0.294 2.142 1.00 0.00 C HETATM 30 C27 UNL 1 1.641 -1.599 0.767 1.00 0.00 C HETATM 31 C28 UNL 1 0.474 -0.739 1.261 1.00 0.00 C HETATM 32 C29 UNL 1 -0.761 -1.542 1.160 1.00 0.00 C HETATM 33 C30 UNL 1 -1.707 -1.148 0.324 1.00 0.00 C HETATM 34 C31 UNL 1 -1.469 0.083 -0.472 1.00 0.00 C HETATM 35 C32 UNL 1 -3.026 -1.863 0.164 1.00 0.00 C HETATM 36 C33 UNL 1 -4.159 -0.903 0.488 1.00 0.00 C HETATM 37 C34 UNL 1 -5.472 -1.529 0.347 1.00 0.00 C HETATM 38 C35 UNL 1 -6.294 -1.544 1.404 1.00 0.00 C HETATM 39 C36 UNL 1 -5.828 -0.932 2.653 1.00 0.00 C HETATM 40 C37 UNL 1 -7.645 -2.143 1.346 1.00 0.00 C HETATM 41 C38 UNL 1 -8.006 -2.731 0.014 1.00 0.00 C HETATM 42 C39 UNL 1 -9.392 -3.286 0.046 1.00 0.00 C HETATM 43 C40 UNL 1 -9.595 -4.567 -0.127 1.00 0.00 C HETATM 44 C41 UNL 1 -8.349 -5.392 -0.349 1.00 0.00 C HETATM 45 C42 UNL 1 -10.876 -5.253 -0.147 1.00 0.00 C HETATM 46 C43 UNL 1 -12.128 -4.470 -0.003 1.00 0.00 C HETATM 47 C44 UNL 1 -12.335 -3.511 -1.087 1.00 0.00 C HETATM 48 C45 UNL 1 -12.688 -2.238 -0.952 1.00 0.00 C HETATM 49 C46 UNL 1 -12.918 -1.651 0.389 1.00 0.00 C HETATM 50 C47 UNL 1 -12.830 -1.456 -2.203 1.00 0.00 C HETATM 51 C48 UNL 1 -14.191 -0.891 -2.441 1.00 0.00 C HETATM 52 C49 UNL 1 -14.596 0.068 -1.394 1.00 0.00 C HETATM 53 C50 UNL 1 -15.662 -0.074 -0.626 1.00 0.00 C HETATM 54 C51 UNL 1 -16.514 -1.271 -0.818 1.00 0.00 C HETATM 55 C52 UNL 1 -16.046 0.927 0.399 1.00 0.00 C HETATM 56 C53 UNL 1 -15.075 2.070 0.402 1.00 0.00 C HETATM 57 C54 UNL 1 -15.489 3.079 1.439 1.00 0.00 C HETATM 58 C55 UNL 1 -15.781 4.322 1.087 1.00 0.00 C HETATM 59 C56 UNL 1 -15.700 4.727 -0.336 1.00 0.00 C HETATM 60 C57 UNL 1 -16.182 5.291 2.135 1.00 0.00 C HETATM 61 C58 UNL 1 17.116 0.031 0.978 1.00 0.00 C HETATM 62 O4 UNL 1 15.896 -0.444 1.363 1.00 0.00 O HETATM 63 H1 UNL 1 17.970 0.428 5.332 1.00 0.00 H HETATM 64 H2 UNL 1 19.437 0.005 4.291 1.00 0.00 H HETATM 65 H3 UNL 1 18.755 1.715 4.294 1.00 0.00 H HETATM 66 H4 UNL 1 20.003 1.188 2.322 1.00 0.00 H HETATM 67 H5 UNL 1 20.915 1.021 -2.189 1.00 0.00 H HETATM 68 H6 UNL 1 18.940 0.715 -1.759 1.00 0.00 H HETATM 69 H7 UNL 1 16.141 -1.310 -1.307 1.00 0.00 H HETATM 70 H8 UNL 1 17.086 -0.288 -2.368 1.00 0.00 H HETATM 71 H9 UNL 1 15.618 1.747 -1.816 1.00 0.00 H HETATM 72 H10 UNL 1 14.060 -1.460 -0.363 1.00 0.00 H HETATM 73 H11 UNL 1 12.746 -1.253 -1.512 1.00 0.00 H HETATM 74 H12 UNL 1 14.315 -1.798 -2.084 1.00 0.00 H HETATM 75 H13 UNL 1 13.510 2.310 -1.933 1.00 0.00 H HETATM 76 H14 UNL 1 12.561 1.135 -2.841 1.00 0.00 H HETATM 77 H15 UNL 1 11.703 0.400 -0.371 1.00 0.00 H HETATM 78 H16 UNL 1 12.676 1.786 0.143 1.00 0.00 H HETATM 79 H17 UNL 1 11.333 3.417 -1.185 1.00 0.00 H HETATM 80 H18 UNL 1 10.050 -0.024 -1.425 1.00 0.00 H HETATM 81 H19 UNL 1 9.111 0.415 0.003 1.00 0.00 H HETATM 82 H20 UNL 1 8.358 0.543 -1.690 1.00 0.00 H HETATM 83 H21 UNL 1 9.415 4.135 -1.786 1.00 0.00 H HETATM 84 H22 UNL 1 8.429 2.945 -2.629 1.00 0.00 H HETATM 85 H23 UNL 1 7.158 4.452 -1.009 1.00 0.00 H HETATM 86 H24 UNL 1 8.114 3.802 0.355 1.00 0.00 H HETATM 87 H25 UNL 1 6.974 1.467 -0.025 1.00 0.00 H HETATM 88 H26 UNL 1 5.901 4.049 -2.537 1.00 0.00 H HETATM 89 H27 UNL 1 4.193 3.704 -2.236 1.00 0.00 H HETATM 90 H28 UNL 1 5.152 4.674 -1.014 1.00 0.00 H HETATM 91 H29 UNL 1 4.068 1.251 -1.923 1.00 0.00 H HETATM 92 H30 UNL 1 3.612 2.027 -0.412 1.00 0.00 H HETATM 93 H31 UNL 1 5.068 0.422 0.870 1.00 0.00 H HETATM 94 H32 UNL 1 5.649 -0.261 -0.713 1.00 0.00 H HETATM 95 H33 UNL 1 3.287 -0.910 -1.252 1.00 0.00 H HETATM 96 H34 UNL 1 3.394 0.813 2.143 1.00 0.00 H HETATM 97 H35 UNL 1 4.335 -0.745 2.437 1.00 0.00 H HETATM 98 H36 UNL 1 2.640 -0.591 2.969 1.00 0.00 H HETATM 99 H37 UNL 1 1.690 -2.507 1.391 1.00 0.00 H HETATM 100 H38 UNL 1 1.411 -1.869 -0.282 1.00 0.00 H HETATM 101 H39 UNL 1 0.452 0.175 0.631 1.00 0.00 H HETATM 102 H40 UNL 1 0.690 -0.431 2.315 1.00 0.00 H HETATM 103 H41 UNL 1 -0.884 -2.418 1.749 1.00 0.00 H HETATM 104 H42 UNL 1 -2.306 0.198 -1.187 1.00 0.00 H HETATM 105 H43 UNL 1 -1.472 0.988 0.162 1.00 0.00 H HETATM 106 H44 UNL 1 -0.559 -0.006 -1.109 1.00 0.00 H HETATM 107 H45 UNL 1 -3.091 -2.740 0.821 1.00 0.00 H HETATM 108 H46 UNL 1 -3.065 -2.209 -0.880 1.00 0.00 H HETATM 109 H47 UNL 1 -4.099 -0.095 -0.300 1.00 0.00 H HETATM 110 H48 UNL 1 -4.000 -0.381 1.437 1.00 0.00 H HETATM 111 H49 UNL 1 -5.831 -1.983 -0.561 1.00 0.00 H HETATM 112 H50 UNL 1 -4.866 -1.359 2.995 1.00 0.00 H HETATM 113 H51 UNL 1 -6.551 -1.164 3.461 1.00 0.00 H HETATM 114 H52 UNL 1 -5.761 0.173 2.608 1.00 0.00 H HETATM 115 H53 UNL 1 -8.435 -1.427 1.641 1.00 0.00 H HETATM 116 H54 UNL 1 -7.686 -2.990 2.081 1.00 0.00 H HETATM 117 H55 UNL 1 -7.259 -3.413 -0.388 1.00 0.00 H HETATM 118 H56 UNL 1 -8.036 -1.858 -0.706 1.00 0.00 H HETATM 119 H57 UNL 1 -10.195 -2.609 0.220 1.00 0.00 H HETATM 120 H58 UNL 1 -8.597 -6.468 -0.302 1.00 0.00 H HETATM 121 H59 UNL 1 -7.912 -5.189 -1.339 1.00 0.00 H HETATM 122 H60 UNL 1 -7.663 -5.191 0.499 1.00 0.00 H HETATM 123 H61 UNL 1 -10.872 -6.019 0.696 1.00 0.00 H HETATM 124 H62 UNL 1 -10.930 -5.869 -1.093 1.00 0.00 H HETATM 125 H63 UNL 1 -12.097 -3.988 1.007 1.00 0.00 H HETATM 126 H64 UNL 1 -12.975 -5.216 0.033 1.00 0.00 H HETATM 127 H65 UNL 1 -12.177 -3.902 -2.115 1.00 0.00 H HETATM 128 H66 UNL 1 -12.976 -0.541 0.339 1.00 0.00 H HETATM 129 H67 UNL 1 -13.942 -1.984 0.718 1.00 0.00 H HETATM 130 H68 UNL 1 -12.239 -1.995 1.171 1.00 0.00 H HETATM 131 H69 UNL 1 -12.489 -2.038 -3.098 1.00 0.00 H HETATM 132 H70 UNL 1 -12.095 -0.600 -2.114 1.00 0.00 H HETATM 133 H71 UNL 1 -14.902 -1.752 -2.426 1.00 0.00 H HETATM 134 H72 UNL 1 -14.276 -0.434 -3.468 1.00 0.00 H HETATM 135 H73 UNL 1 -14.004 0.976 -1.202 1.00 0.00 H HETATM 136 H74 UNL 1 -16.026 -2.202 -0.468 1.00 0.00 H HETATM 137 H75 UNL 1 -16.828 -1.403 -1.878 1.00 0.00 H HETATM 138 H76 UNL 1 -17.437 -1.143 -0.225 1.00 0.00 H HETATM 139 H77 UNL 1 -17.053 1.361 0.134 1.00 0.00 H HETATM 140 H78 UNL 1 -16.137 0.457 1.418 1.00 0.00 H HETATM 141 H79 UNL 1 -15.119 2.551 -0.595 1.00 0.00 H HETATM 142 H80 UNL 1 -14.044 1.739 0.666 1.00 0.00 H HETATM 143 H81 UNL 1 -15.540 2.755 2.468 1.00 0.00 H HETATM 144 H82 UNL 1 -16.463 4.207 -0.949 1.00 0.00 H HETATM 145 H83 UNL 1 -14.678 4.523 -0.759 1.00 0.00 H HETATM 146 H84 UNL 1 -15.861 5.836 -0.378 1.00 0.00 H HETATM 147 H85 UNL 1 -15.728 6.292 1.930 1.00 0.00 H HETATM 148 H86 UNL 1 -15.789 4.933 3.108 1.00 0.00 H HETATM 149 H87 UNL 1 -17.280 5.398 2.135 1.00 0.00 H HETATM 150 H88 UNL 1 15.648 -0.530 2.338 1.00 0.00 H CONECT 1 2 63 64 65 CONECT 2 3 CONECT 3 4 4 61 CONECT 4 5 66 CONECT 5 6 9 9 CONECT 6 7 7 8 CONECT 8 67 CONECT 9 10 68 CONECT 10 11 61 61 CONECT 11 12 69 70 CONECT 12 13 13 71 CONECT 13 14 15 CONECT 14 72 73 74 CONECT 15 16 75 76 CONECT 16 17 77 78 CONECT 17 18 18 79 CONECT 18 19 20 CONECT 19 80 81 82 CONECT 20 21 83 84 CONECT 21 22 85 86 CONECT 22 23 23 87 CONECT 23 24 25 CONECT 24 88 89 90 CONECT 25 26 91 92 CONECT 26 27 93 94 CONECT 27 28 28 95 CONECT 28 29 30 CONECT 29 96 97 98 CONECT 30 31 99 100 CONECT 31 32 101 102 CONECT 32 33 33 103 CONECT 33 34 35 CONECT 34 104 105 106 CONECT 35 36 107 108 CONECT 36 37 109 110 CONECT 37 38 38 111 CONECT 38 39 40 CONECT 39 112 113 114 CONECT 40 41 115 116 CONECT 41 42 117 118 CONECT 42 43 43 119 CONECT 43 44 45 CONECT 44 120 121 122 CONECT 45 46 123 124 CONECT 46 47 125 126 CONECT 47 48 48 127 CONECT 48 49 50 CONECT 49 128 129 130 CONECT 50 51 131 132 CONECT 51 52 133 134 CONECT 52 53 53 135 CONECT 53 54 55 CONECT 54 136 137 138 CONECT 55 56 139 140 CONECT 56 57 141 142 CONECT 57 58 58 143 CONECT 58 59 60 CONECT 59 144 145 146 CONECT 60 147 148 149 CONECT 61 62 CONECT 62 150 END SMILES for HMDB0060252 (3-Decaprenyl-4-hydroxy-5-methoxybenzoate)COC1=C(O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=CC(=C1)C(O)=O INCHI for HMDB0060252 (3-Decaprenyl-4-hydroxy-5-methoxybenzoate)InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ 3D Structure for HMDB0060252 (3-Decaprenyl-4-hydroxy-5-methoxybenzoate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C58H88O4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 849.3169 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 848.668261304 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxy-5-methoxybenzoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxy-5-methoxybenzoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=C(O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=CC(=C1)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WCQCNOIKXGNDLX-RDSVHMIISA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Polyprenylphenols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Polyprenylphenols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic homomonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors |
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Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesUnderivatized
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways | Not Available
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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 | 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 | 25010743 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | 50776 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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