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Showing NP-Card for Glycodesoxycholic acid (NP0002830)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-11-23 19:41:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-08-12 19:52:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0002830 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Glycodesoxycholic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | BMRB | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Glycodeoxycholic acid is also known as deoxycholylglycine or GDCA. Glycodesoxycholic acid is found in Streptomyces nigra and Trypanosoma brucei. Glycodesoxycholic acid was first documented in 2012 (PMID: 22359652). Based on a literature review a small amount of articles have been published on glycodeoxycholic acid (PMID: 23892997). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0002830 (Glycodesoxycholic acid)RDKit 2D 75 78 0 0 0 0 0 0 0 0999 V2000 3.7030 1.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 -0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9286 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 -2.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 -4.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1881 -2.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9286 -1.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6690 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 0.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1689 -0.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 2.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 3.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 3.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 2.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1428 1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3628 2.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7286 1.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8744 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2401 -0.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3859 -1.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8308 -1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1660 -2.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8002 -2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 -0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 -1.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 0.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2972 -0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 -1.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 1.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 0.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 0.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 3.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 2.4144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 0.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 -1.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 0.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1199 -0.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7374 -2.6032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -4.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -2.4099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7240 -0.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9093 0.9506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 2.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0082 5.1025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6409 3.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 4.4087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 5.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7694 3.2957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 3.0503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2107 3.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 3.7876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2076 2.0529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1021 3.2560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0943 1.1831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7357 -0.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9542 1.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0335 -3.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9021 -2.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 -3.9128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2373 -3.7253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4255 -2.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 -3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 -2.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 -0.7677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2144 -2.3078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 -2.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5214 -2.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -0.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -2.2234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8536 -0.6467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4879 1.8623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 -0.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 1 27 28 1 0 28 29 1 0 29 30 1 0 31 29 1 1 31 32 1 0 31 12 1 0 31 15 1 0 27 16 1 0 25 19 1 0 1 33 1 1 1 34 1 0 1 35 1 0 2 36 1 1 3 37 1 1 3 38 1 0 4 39 1 1 4 40 1 0 7 41 1 0 8 42 1 1 8 43 1 0 11 44 1 0 12 45 1 1 13 46 1 1 13 47 1 0 14 48 1 1 14 49 1 0 15 50 1 1 16 51 1 6 17 52 1 6 17 53 1 0 18 54 1 1 18 55 1 0 19 56 1 6 20 57 1 1 20 58 1 0 21 59 1 6 22 60 1 0 23 61 1 1 23 62 1 0 24 63 1 1 24 64 1 0 26 65 1 1 26 66 1 0 26 67 1 0 27 68 1 1 28 69 1 1 28 70 1 0 29 71 1 6 30 72 1 0 32 73 1 1 32 74 1 0 32 75 1 0 M END 3D MOL for NP0002830 (Glycodesoxycholic acid)NP0002830 RDKit 3D 75 78 0 0 0 0 0 0 0 0999 V2000 3.1252 -2.9178 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 -1.7217 -0.4776 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3521 -0.4197 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -0.3757 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2633 0.9542 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 1.8308 0.8477 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6461 1.2273 0.6386 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1153 2.5083 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6365 3.6015 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 3.3212 -0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9560 4.9171 0.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 -1.5654 -0.9448 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9537 -2.7235 -1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 -2.6733 -1.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 -1.4304 -1.1174 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2130 -1.2286 -0.6641 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0347 -0.8209 -1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 -0.5629 -1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5101 0.5359 -0.5183 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1880 1.8358 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4526 2.9452 -0.1821 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3232 4.1560 -0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4117 2.7537 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7281 1.4456 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 0.2636 0.6831 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2872 -0.9144 1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2552 -0.0250 0.2659 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3395 -0.3224 1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0888 -0.3088 0.8253 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1414 0.8313 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 -1.5106 -0.0274 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0401 -2.7787 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 -3.8182 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 -3.0108 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2089 -2.8780 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 -1.8919 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 -0.2520 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 0.4438 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 -0.5315 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2396 -1.1208 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3783 0.5016 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6871 2.6346 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2062 2.5408 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7226 5.3542 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 -0.6751 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 -2.5111 -2.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 -3.6582 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 -3.5884 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -2.5400 -2.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 -0.5637 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7332 -2.0956 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 0.1136 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9087 -1.5828 -2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9603 -0.1726 -2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0224 -1.4685 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5782 0.6200 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1308 1.9234 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8603 1.9396 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4856 2.7881 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 4.8991 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4264 2.7832 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 3.5519 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 1.3679 2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8024 1.5358 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1579 -0.5673 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5688 -1.3755 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6392 -1.7051 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8811 0.8380 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5433 -1.2562 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 0.4828 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 -0.2631 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 1.6482 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -2.6886 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -2.8992 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 -3.6803 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 1 31 12 1 0 31 15 1 0 27 16 1 0 25 19 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 6 3 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 7 41 1 0 8 42 1 0 8 43 1 0 11 44 1 0 12 45 1 6 13 46 1 0 13 47 1 0 14 48 1 0 14 49 1 0 15 50 1 6 16 51 1 1 17 52 1 0 17 53 1 0 18 54 1 0 18 55 1 0 19 56 1 1 20 57 1 0 20 58 1 0 21 59 1 1 22 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 24 64 1 0 26 65 1 0 26 66 1 0 26 67 1 0 27 68 1 6 28 69 1 0 28 70 1 0 29 71 1 1 30 72 1 0 32 73 1 0 32 74 1 0 32 75 1 0 M END 3D SDF for NP0002830 (Glycodesoxycholic acid)RDKit 2D 75 78 0 0 0 0 0 0 0 0999 V2000 3.7030 1.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 -0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9286 -1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 -2.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 -4.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1881 -2.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9286 -1.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6690 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 0.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1689 -0.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 2.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 3.6119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 3.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 2.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1428 1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3628 2.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7286 1.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8744 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2401 -0.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3859 -1.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8308 -1.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1660 -2.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8002 -2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 -0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 -1.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 0.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2972 -0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 -1.6474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 1.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 0.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 0.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 3.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 2.4144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 0.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 -1.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 0.1981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1199 -0.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7374 -2.6032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -4.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 -2.4099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7240 -0.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9093 0.9506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 2.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0082 5.1025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6409 3.9346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 4.4087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 5.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7694 3.2957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 3.0503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2107 3.6608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 3.7876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2076 2.0529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1021 3.2560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0943 1.1831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7357 -0.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9542 1.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0335 -3.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9021 -2.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 -3.9128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2373 -3.7253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4255 -2.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 -3.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 -2.8868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 -0.7677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2144 -2.3078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 -1.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 -2.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5214 -2.2449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -0.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -2.2234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8536 -0.6467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4879 1.8623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 -0.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 1 27 28 1 0 28 29 1 0 29 30 1 0 31 29 1 1 31 32 1 0 31 12 1 0 31 15 1 0 27 16 1 0 25 19 1 0 1 33 1 1 1 34 1 0 1 35 1 0 2 36 1 1 3 37 1 1 3 38 1 0 4 39 1 1 4 40 1 0 7 41 1 0 8 42 1 1 8 43 1 0 11 44 1 0 12 45 1 1 13 46 1 1 13 47 1 0 14 48 1 1 14 49 1 0 15 50 1 1 16 51 1 6 17 52 1 6 17 53 1 0 18 54 1 1 18 55 1 0 19 56 1 6 20 57 1 1 20 58 1 0 21 59 1 6 22 60 1 0 23 61 1 1 23 62 1 0 24 63 1 1 24 64 1 0 26 65 1 1 26 66 1 0 26 67 1 0 27 68 1 1 28 69 1 1 28 70 1 0 29 71 1 6 30 72 1 0 32 73 1 1 32 74 1 0 32 75 1 0 M END > <DATABASE_ID> NP0002830 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 > <INCHI_KEY> WVULKSPCQVQLCU-BUXLTGKBSA-N > <FORMULA> C26H43NO5 > <MOLECULAR_WEIGHT> 449.632 > <EXACT_MASS> 449.314123489 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 75 > <JCHEM_AVERAGE_POLARIZABILITY> 52.1517866816787 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid > <ALOGPS_LOGP> 2.69 > <JCHEM_LOGP> 2.6859760140000004 > <ALOGPS_LOGS> -4.76 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 15.837855404726056 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.7733019985645173 > <JCHEM_PKA_STRONGEST_BASIC> -0.32033464930455235 > <JCHEM_POLAR_SURFACE_AREA> 106.86000000000001 > <JCHEM_REFRACTIVITY> 122.00029999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.85e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> glycodeoxycholic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0002830 (Glycodesoxycholic acid)NP0002830 RDKit 3D 75 78 0 0 0 0 0 0 0 0999 V2000 3.1252 -2.9178 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 -1.7217 -0.4776 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3521 -0.4197 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -0.3757 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2633 0.9542 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 1.8308 0.8477 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6461 1.2273 0.6386 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1153 2.5083 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6365 3.6015 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 3.3212 -0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9560 4.9171 0.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 -1.5654 -0.9448 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9537 -2.7235 -1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 -2.6733 -1.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 -1.4304 -1.1174 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2130 -1.2286 -0.6641 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0347 -0.8209 -1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 -0.5629 -1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5101 0.5359 -0.5183 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1880 1.8358 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4526 2.9452 -0.1821 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3232 4.1560 -0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4117 2.7537 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7281 1.4456 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 0.2636 0.6831 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2872 -0.9144 1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2552 -0.0250 0.2659 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3395 -0.3224 1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0888 -0.3088 0.8253 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1414 0.8313 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 -1.5106 -0.0274 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0401 -2.7787 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 -3.8182 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 -3.0108 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2089 -2.8780 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 -1.8919 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 -0.2520 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 0.4438 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 -0.5315 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2396 -1.1208 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3783 0.5016 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6871 2.6346 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2062 2.5408 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7226 5.3542 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 -0.6751 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 -2.5111 -2.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 -3.6582 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 -3.5884 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -2.5400 -2.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 -0.5637 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7332 -2.0956 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 0.1136 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9087 -1.5828 -2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9603 -0.1726 -2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0224 -1.4685 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5782 0.6200 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1308 1.9234 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8603 1.9396 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4856 2.7881 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 4.8991 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4264 2.7832 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 3.5519 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 1.3679 2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8024 1.5358 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1579 -0.5673 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5688 -1.3755 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6392 -1.7051 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8811 0.8380 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5433 -1.2562 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 0.4828 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 -0.2631 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 1.6482 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -2.6886 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -2.8992 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 -3.6803 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 1 31 12 1 0 31 15 1 0 27 16 1 0 25 19 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 6 3 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 7 41 1 0 8 42 1 0 8 43 1 0 11 44 1 0 12 45 1 6 13 46 1 0 13 47 1 0 14 48 1 0 14 49 1 0 15 50 1 6 16 51 1 1 17 52 1 0 17 53 1 0 18 54 1 0 18 55 1 0 19 56 1 1 20 57 1 0 20 58 1 0 21 59 1 1 22 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 24 64 1 0 26 65 1 0 26 66 1 0 26 67 1 0 27 68 1 6 28 69 1 0 28 70 1 0 29 71 1 1 30 72 1 0 32 73 1 0 32 74 1 0 32 75 1 0 M END PDB for NP0002830 (Glycodesoxycholic acid)HEADER PROTEIN 04-JUN-15 NONE TITLE NULL COMPND MOLECULE: SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUN-15 0 HETATM 1 C UNK 0 30.768 -22.187 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 29.432 -22.953 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 30.788 -20.648 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 33.421 -22.140 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 28.110 -22.167 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 29.432 -24.492 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 32.124 -19.901 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 29.459 -19.875 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 30.775 -19.266 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 33.440 -20.680 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 26.767 -22.940 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 28.123 -20.628 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 28.097 -25.251 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 32.117 -18.356 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 29.445 -18.323 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 26.761 -24.479 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 25.438 -22.160 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 26.748 -21.394 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 33.447 -17.570 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 30.775 -16.875 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 25.438 -25.245 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 24.089 -22.940 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 34.783 -18.349 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 24.089 -24.479 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 36.112 -17.570 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 22.753 -25.238 0.000 0.00 0.00 O+0 HETATM 27 N UNK 0 37.448 -18.349 0.000 0.00 0.00 N+0 HETATM 28 O UNK 0 36.112 -16.031 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 38.777 -17.570 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 40.113 -18.349 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 41.443 -17.570 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 40.113 -19.888 0.000 0.00 0.00 O+0 HETATM 33 H UNK 0 26.761 -26.062 0.000 0.00 0.00 H+0 HETATM 34 H UNK 0 29.432 -21.369 0.000 0.00 0.00 H+0 HETATM 35 H UNK 0 28.110 -23.750 0.000 0.00 0.00 H+0 HETATM 36 H UNK 0 30.768 -23.770 0.000 0.00 0.00 H+0 HETATM 37 H UNK 0 33.495 -19.109 0.000 0.00 0.00 H+0 CONECT 1 2 3 4 36 CONECT 2 1 5 6 34 CONECT 3 1 7 8 9 CONECT 4 1 10 CONECT 5 2 11 12 35 CONECT 6 2 13 CONECT 7 3 14 10 37 CONECT 8 3 15 12 CONECT 9 3 CONECT 10 4 7 CONECT 11 5 16 17 18 CONECT 12 5 8 CONECT 13 6 16 CONECT 14 7 19 20 CONECT 15 8 CONECT 16 11 21 13 33 CONECT 17 11 22 CONECT 18 11 CONECT 19 14 23 CONECT 20 14 CONECT 21 16 24 CONECT 22 17 24 CONECT 23 19 25 CONECT 24 21 26 22 CONECT 25 23 27 28 CONECT 26 24 CONECT 27 25 29 CONECT 28 25 CONECT 29 27 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 16 CONECT 34 2 CONECT 35 5 CONECT 36 1 CONECT 37 7 MASTER 0 0 0 0 0 0 0 0 37 0 80 0 END 3D PDB for NP0002830 (Glycodesoxycholic acid)COMPND NP0002830 HETATM 1 C1 UNL 1 3.125 -2.918 0.320 1.00 0.00 C HETATM 2 C2 UNL 1 2.772 -1.722 -0.478 1.00 0.00 C HETATM 3 C3 UNL 1 3.352 -0.420 0.008 1.00 0.00 C HETATM 4 C4 UNL 1 4.845 -0.376 0.035 1.00 0.00 C HETATM 5 C5 UNL 1 5.263 0.954 0.529 1.00 0.00 C HETATM 6 O1 UNL 1 4.440 1.831 0.848 1.00 0.00 O HETATM 7 N1 UNL 1 6.646 1.227 0.639 1.00 0.00 N HETATM 8 C6 UNL 1 7.115 2.508 1.115 1.00 0.00 C HETATM 9 C7 UNL 1 6.636 3.602 0.236 1.00 0.00 C HETATM 10 O2 UNL 1 5.932 3.321 -0.749 1.00 0.00 O HETATM 11 O3 UNL 1 6.956 4.917 0.487 1.00 0.00 O HETATM 12 C8 UNL 1 1.397 -1.565 -0.945 1.00 0.00 C HETATM 13 C9 UNL 1 0.954 -2.724 -1.869 1.00 0.00 C HETATM 14 C10 UNL 1 -0.559 -2.673 -1.892 1.00 0.00 C HETATM 15 C11 UNL 1 -0.842 -1.430 -1.117 1.00 0.00 C HETATM 16 C12 UNL 1 -2.213 -1.229 -0.664 1.00 0.00 C HETATM 17 C13 UNL 1 -3.035 -0.821 -1.894 1.00 0.00 C HETATM 18 C14 UNL 1 -4.460 -0.563 -1.546 1.00 0.00 C HETATM 19 C15 UNL 1 -4.510 0.536 -0.518 1.00 0.00 C HETATM 20 C16 UNL 1 -4.188 1.836 -1.207 1.00 0.00 C HETATM 21 C17 UNL 1 -4.453 2.945 -0.182 1.00 0.00 C HETATM 22 O4 UNL 1 -4.323 4.156 -0.830 1.00 0.00 O HETATM 23 C18 UNL 1 -3.412 2.754 0.908 1.00 0.00 C HETATM 24 C19 UNL 1 -3.728 1.446 1.596 1.00 0.00 C HETATM 25 C20 UNL 1 -3.668 0.264 0.683 1.00 0.00 C HETATM 26 C21 UNL 1 -4.287 -0.914 1.421 1.00 0.00 C HETATM 27 C22 UNL 1 -2.255 -0.025 0.266 1.00 0.00 C HETATM 28 C23 UNL 1 -1.340 -0.322 1.402 1.00 0.00 C HETATM 29 C24 UNL 1 0.089 -0.309 0.825 1.00 0.00 C HETATM 30 O5 UNL 1 0.141 0.831 0.025 1.00 0.00 O HETATM 31 C25 UNL 1 0.242 -1.511 -0.027 1.00 0.00 C HETATM 32 C26 UNL 1 -0.040 -2.779 0.732 1.00 0.00 C HETATM 33 H1 UNL 1 3.027 -3.818 -0.320 1.00 0.00 H HETATM 34 H2 UNL 1 2.592 -3.011 1.282 1.00 0.00 H HETATM 35 H3 UNL 1 4.209 -2.878 0.565 1.00 0.00 H HETATM 36 H4 UNL 1 3.369 -1.892 -1.451 1.00 0.00 H HETATM 37 H5 UNL 1 3.038 -0.252 1.080 1.00 0.00 H HETATM 38 H6 UNL 1 2.941 0.444 -0.549 1.00 0.00 H HETATM 39 H7 UNL 1 5.336 -0.531 -0.926 1.00 0.00 H HETATM 40 H8 UNL 1 5.240 -1.121 0.775 1.00 0.00 H HETATM 41 H9 UNL 1 7.378 0.502 0.375 1.00 0.00 H HETATM 42 H10 UNL 1 6.687 2.635 2.144 1.00 0.00 H HETATM 43 H11 UNL 1 8.206 2.541 1.162 1.00 0.00 H HETATM 44 H12 UNL 1 7.723 5.354 0.013 1.00 0.00 H HETATM 45 H13 UNL 1 1.337 -0.675 -1.608 1.00 0.00 H HETATM 46 H14 UNL 1 1.364 -2.511 -2.901 1.00 0.00 H HETATM 47 H15 UNL 1 1.366 -3.658 -1.493 1.00 0.00 H HETATM 48 H16 UNL 1 -0.959 -3.588 -1.432 1.00 0.00 H HETATM 49 H17 UNL 1 -0.921 -2.540 -2.943 1.00 0.00 H HETATM 50 H18 UNL 1 -0.531 -0.564 -1.753 1.00 0.00 H HETATM 51 H19 UNL 1 -2.733 -2.096 -0.241 1.00 0.00 H HETATM 52 H20 UNL 1 -2.589 0.114 -2.268 1.00 0.00 H HETATM 53 H21 UNL 1 -2.909 -1.583 -2.686 1.00 0.00 H HETATM 54 H22 UNL 1 -4.960 -0.173 -2.458 1.00 0.00 H HETATM 55 H23 UNL 1 -5.022 -1.468 -1.252 1.00 0.00 H HETATM 56 H24 UNL 1 -5.578 0.620 -0.175 1.00 0.00 H HETATM 57 H25 UNL 1 -3.131 1.923 -1.499 1.00 0.00 H HETATM 58 H26 UNL 1 -4.860 1.940 -2.070 1.00 0.00 H HETATM 59 H27 UNL 1 -5.486 2.788 0.188 1.00 0.00 H HETATM 60 H28 UNL 1 -4.787 4.899 -0.345 1.00 0.00 H HETATM 61 H29 UNL 1 -2.426 2.783 0.440 1.00 0.00 H HETATM 62 H30 UNL 1 -3.549 3.552 1.671 1.00 0.00 H HETATM 63 H31 UNL 1 -3.134 1.368 2.504 1.00 0.00 H HETATM 64 H32 UNL 1 -4.802 1.536 1.935 1.00 0.00 H HETATM 65 H33 UNL 1 -5.158 -0.567 2.031 1.00 0.00 H HETATM 66 H34 UNL 1 -3.569 -1.376 2.129 1.00 0.00 H HETATM 67 H35 UNL 1 -4.639 -1.705 0.736 1.00 0.00 H HETATM 68 H36 UNL 1 -1.881 0.838 -0.302 1.00 0.00 H HETATM 69 H37 UNL 1 -1.543 -1.256 1.926 1.00 0.00 H HETATM 70 H38 UNL 1 -1.325 0.483 2.183 1.00 0.00 H HETATM 71 H39 UNL 1 0.774 -0.263 1.695 1.00 0.00 H HETATM 72 H40 UNL 1 -0.139 1.648 0.507 1.00 0.00 H HETATM 73 H41 UNL 1 0.260 -2.689 1.817 1.00 0.00 H HETATM 74 H42 UNL 1 -1.149 -2.899 0.783 1.00 0.00 H HETATM 75 H43 UNL 1 0.342 -3.680 0.263 1.00 0.00 H CONECT 1 2 33 34 35 CONECT 2 3 12 36 CONECT 3 4 37 38 CONECT 4 5 39 40 CONECT 5 6 6 7 CONECT 7 8 41 CONECT 8 9 42 43 CONECT 9 10 10 11 CONECT 11 44 CONECT 12 13 31 45 CONECT 13 14 46 47 CONECT 14 15 48 49 CONECT 15 16 31 50 CONECT 16 17 27 51 CONECT 17 18 52 53 CONECT 18 19 54 55 CONECT 19 20 25 56 CONECT 20 21 57 58 CONECT 21 22 23 59 CONECT 22 60 CONECT 23 24 61 62 CONECT 24 25 63 64 CONECT 25 26 27 CONECT 26 65 66 67 CONECT 27 28 68 CONECT 28 29 69 70 CONECT 29 30 31 71 CONECT 30 72 CONECT 31 32 CONECT 32 73 74 75 END SMILES for NP0002830 (Glycodesoxycholic acid)[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCC(O)=O INCHI for NP0002830 (Glycodesoxycholic acid)InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 3D Structure for NP0002830 (Glycodesoxycholic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C26H43NO5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 449.6320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 449.31412 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | glycodeoxycholic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WVULKSPCQVQLCU-BUXLTGKBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Species Where Detected |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | This compound belongs to the class of organic compounds known as glycinated bile acids and derivatives. These are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Bile acids, alcohols and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Glycinated bile acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic homopolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors |
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Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00030411 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 2299354 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | C05464 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | GLYCODEOXYCHOLIC_ACID | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Glycodeoxycholic_acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | 27471 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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