Showing NP-Card for disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+ (NP0026377)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 18:16:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:51:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0026377 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+ is found in Pteraster pulvillus. It was first documented in 2003 (Ivanchina, N. V., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+)Mrv1652306192120163D 86 87 0 0 0 0 999 V2000 6.5460 1.0217 3.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8459 1.8673 2.4048 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6458 1.8568 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3774 1.4509 2.1955 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1676 0.0224 1.6791 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6715 -0.2833 1.5022 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4153 -1.6979 0.9309 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5865 -2.7506 2.0535 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6646 -4.0466 1.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 -5.2143 2.3736 S 0 0 1 0 0 6 0 0 0 0 0 0 3.1075 -6.4345 1.6204 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 -4.8160 2.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -5.1338 3.6664 O 0 5 0 0 0 1 0 0 0 0 0 0 1.0314 -1.8736 0.2146 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1698 -1.4444 1.0909 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0326 -0.5042 0.2519 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0829 0.0597 -0.8080 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7548 0.7388 -2.0229 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6914 1.8673 -1.5794 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2044 2.6390 -2.7830 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9598 1.7584 -3.7941 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4007 1.4072 -3.3647 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0540 2.5910 -2.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 0.8264 -4.5603 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1471 -0.1180 -4.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6617 0.4025 -3.7655 S 0 0 1 0 0 6 0 0 0 0 0 0 -8.3058 -0.7514 -3.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4537 1.5365 -2.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1728 0.7616 -5.0843 O 0 5 0 0 0 1 0 0 0 0 0 0 -4.3087 0.1030 -5.5785 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1132 -0.5588 -4.9011 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1600 0.4676 -4.2060 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0858 0.9001 -5.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -0.2414 -2.9529 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5870 -1.4244 -3.3306 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0185 -2.1130 -2.1066 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8063 -1.1520 -1.1668 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1026 -0.7250 -1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 7.8026 -3.0793 Na 0 3 0 0 0 15 0 0 0 0 0 0 -7.1465 -6.6472 -5.4261 Na 0 3 0 0 0 15 0 0 0 0 0 0 5.9698 1.0106 4.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6867 -0.0128 3.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5358 1.4332 3.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8312 2.9030 2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 0.8414 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 2.2916 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 2.4476 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 2.1554 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 1.5674 3.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -0.6903 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 -0.1034 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 -0.1678 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.4800 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -1.9218 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 -2.7188 2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 -2.5470 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 -2.9521 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1415 -0.9337 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7529 -2.3171 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 -1.0616 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 0.2854 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 0.8270 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 1.1985 -2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 1.4715 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 2.5577 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8299 3.4714 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 3.1075 -3.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 2.4033 -4.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 0.7004 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9991 2.3324 -2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7241 1.6296 -5.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9462 0.8182 -6.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8880 -0.6570 -6.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5021 -1.2776 -4.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 -1.1537 -5.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 1.4377 -6.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 0.0419 -5.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3342 1.5614 -4.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 -0.6623 -2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 -1.0939 -3.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 -2.1724 -3.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -2.9211 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 -2.6079 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 -0.2361 -2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 -1.5918 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6819 -0.0100 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 32 21 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 14 37 1 0 0 0 0 14 15 1 0 0 0 0 10 12 2 0 0 0 0 30 24 1 0 0 0 0 14 7 1 0 0 0 0 10 13 1 1 0 0 0 24 25 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 6 0 0 0 21 20 1 0 0 0 0 37 38 1 6 0 0 0 20 19 1 0 0 0 0 7 8 1 0 0 0 0 19 18 1 0 0 0 0 7 6 1 0 0 0 0 34 18 1 0 0 0 0 6 5 1 0 0 0 0 10 11 2 0 0 0 0 5 4 1 0 0 0 0 4 2 1 0 0 0 0 30 31 1 0 0 0 0 25 26 1 0 0 0 0 24 22 1 0 0 0 0 26 29 1 6 0 0 0 34 35 1 0 0 0 0 18 17 1 0 0 0 0 26 27 2 0 0 0 0 37 36 1 0 0 0 0 26 28 2 0 0 0 0 36 35 1 0 0 0 0 22 23 1 0 0 0 0 37 17 1 0 0 0 0 2 1 1 0 0 0 0 22 21 1 0 0 0 0 2 3 1 0 0 0 0 32 31 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 24 71 1 6 0 0 0 22 69 1 1 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 21 68 1 6 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 34 79 1 1 0 0 0 18 63 1 6 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 17 62 1 1 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 14 57 1 6 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 7 54 1 6 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 6 52 1 0 0 0 0 6 53 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 2 44 1 1 0 0 0 23 70 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 M CHG 4 13 -1 29 -1 39 1 40 1 M END 3D MOL for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+)RDKit 3D 86 87 0 0 0 0 0 0 0 0999 V2000 6.5460 1.0217 3.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8459 1.8673 2.4048 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6458 1.8568 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3774 1.4509 2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 0.0224 1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 -0.2833 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 -1.6979 0.9309 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5865 -2.7506 2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6646 -4.0466 1.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 -5.2143 2.3736 S 0 0 1 0 0 6 0 0 0 0 0 0 3.1075 -6.4345 1.6204 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 -4.8160 2.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -5.1338 3.6664 O 0 0 0 0 0 1 0 0 0 0 0 0 1.0314 -1.8736 0.2146 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1698 -1.4444 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 -0.5042 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 0.0597 -0.8080 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7548 0.7388 -2.0229 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6914 1.8673 -1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 2.6390 -2.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 1.7584 -3.7941 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4007 1.4072 -3.3647 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0540 2.5910 -2.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 0.8264 -4.5603 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1471 -0.1180 -4.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6617 0.4025 -3.7655 S 0 0 1 0 0 6 0 0 0 0 0 0 -8.3058 -0.7514 -3.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4537 1.5365 -2.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1728 0.7616 -5.0843 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.3087 0.1030 -5.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1132 -0.5588 -4.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 0.4676 -4.2060 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0858 0.9001 -5.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -0.2414 -2.9529 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5870 -1.4244 -3.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 -2.1130 -2.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 -1.1520 -1.1668 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1026 -0.7250 -1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 7.8026 -3.0793 Na 0 0 0 0 0 15 0 0 0 0 0 0 -7.1465 -6.6472 -5.4261 Na 0 0 0 0 0 15 0 0 0 0 0 0 5.9698 1.0106 4.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6867 -0.0128 3.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5358 1.4332 3.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8312 2.9030 2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 0.8414 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 2.2916 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 2.4476 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 2.1554 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 1.5674 3.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -0.6903 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 -0.1034 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 -0.1678 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.4800 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -1.9218 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 -2.7188 2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 -2.5470 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 -2.9521 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1415 -0.9337 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7529 -2.3171 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 -1.0616 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 0.2854 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 0.8270 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 1.1985 -2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 1.4715 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 2.5577 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8299 3.4714 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 3.1075 -3.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 2.4033 -4.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 0.7004 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9991 2.3324 -2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7241 1.6296 -5.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9462 0.8182 -6.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8880 -0.6570 -6.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5021 -1.2776 -4.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 -1.1537 -5.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 1.4377 -6.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 0.0419 -5.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3342 1.5614 -4.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 -0.6623 -2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 -1.0939 -3.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 -2.1724 -3.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -2.9211 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 -2.6079 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 -0.2361 -2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 -1.5918 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6819 -0.0100 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 32 21 1 0 17 16 1 0 16 15 1 0 14 37 1 0 14 15 1 0 10 12 2 0 30 24 1 0 14 7 1 0 10 13 1 1 24 25 1 0 32 34 1 0 32 33 1 6 21 20 1 0 37 38 1 6 20 19 1 0 7 8 1 0 19 18 1 0 7 6 1 0 34 18 1 0 6 5 1 0 10 11 2 0 5 4 1 0 4 2 1 0 30 31 1 0 25 26 1 0 24 22 1 0 26 29 1 6 34 35 1 0 18 17 1 0 26 27 2 0 37 36 1 0 26 28 2 0 36 35 1 0 22 23 1 0 37 17 1 0 2 1 1 0 22 21 1 0 2 3 1 0 32 31 1 0 8 9 1 0 9 10 1 0 30 72 1 0 30 73 1 0 24 71 1 6 22 69 1 1 31 74 1 0 31 75 1 0 21 68 1 6 20 66 1 0 20 67 1 0 19 64 1 0 19 65 1 0 34 79 1 1 18 63 1 6 36 82 1 0 36 83 1 0 35 80 1 0 35 81 1 0 17 62 1 1 16 60 1 0 16 61 1 0 14 57 1 6 15 58 1 0 15 59 1 0 7 54 1 6 33 76 1 0 33 77 1 0 33 78 1 0 38 84 1 0 38 85 1 0 38 86 1 0 8 55 1 0 8 56 1 0 6 52 1 0 6 53 1 0 5 50 1 0 5 51 1 0 4 48 1 0 4 49 1 0 2 44 1 1 23 70 1 0 1 41 1 0 1 42 1 0 1 43 1 0 3 45 1 0 3 46 1 0 3 47 1 0 M CHG 4 13 -1 29 -1 39 1 40 1 M END 3D SDF for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+)Mrv1652306192120163D 86 87 0 0 0 0 999 V2000 6.5460 1.0217 3.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8459 1.8673 2.4048 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6458 1.8568 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3774 1.4509 2.1955 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1676 0.0224 1.6791 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6715 -0.2833 1.5022 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4153 -1.6979 0.9309 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5865 -2.7506 2.0535 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6646 -4.0466 1.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 -5.2143 2.3736 S 0 0 1 0 0 6 0 0 0 0 0 0 3.1075 -6.4345 1.6204 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 -4.8160 2.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -5.1338 3.6664 O 0 5 0 0 0 1 0 0 0 0 0 0 1.0314 -1.8736 0.2146 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1698 -1.4444 1.0909 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0326 -0.5042 0.2519 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0829 0.0597 -0.8080 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7548 0.7388 -2.0229 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6914 1.8673 -1.5794 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2044 2.6390 -2.7830 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9598 1.7584 -3.7941 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4007 1.4072 -3.3647 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0540 2.5910 -2.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 0.8264 -4.5603 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1471 -0.1180 -4.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6617 0.4025 -3.7655 S 0 0 1 0 0 6 0 0 0 0 0 0 -8.3058 -0.7514 -3.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4537 1.5365 -2.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1728 0.7616 -5.0843 O 0 5 0 0 0 1 0 0 0 0 0 0 -4.3087 0.1030 -5.5785 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1132 -0.5588 -4.9011 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1600 0.4676 -4.2060 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0858 0.9001 -5.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -0.2414 -2.9529 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5870 -1.4244 -3.3306 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0185 -2.1130 -2.1066 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8063 -1.1520 -1.1668 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1026 -0.7250 -1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 7.8026 -3.0793 Na 0 3 0 0 0 15 0 0 0 0 0 0 -7.1465 -6.6472 -5.4261 Na 0 3 0 0 0 15 0 0 0 0 0 0 5.9698 1.0106 4.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6867 -0.0128 3.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5358 1.4332 3.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8312 2.9030 2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 0.8414 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 2.2916 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 2.4476 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 2.1554 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 1.5674 3.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -0.6903 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 -0.1034 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 -0.1678 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.4800 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -1.9218 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 -2.7188 2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 -2.5470 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 -2.9521 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1415 -0.9337 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7529 -2.3171 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 -1.0616 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 0.2854 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 0.8270 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 1.1985 -2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 1.4715 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 2.5577 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8299 3.4714 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 3.1075 -3.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 2.4033 -4.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 0.7004 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9991 2.3324 -2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7241 1.6296 -5.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9462 0.8182 -6.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8880 -0.6570 -6.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5021 -1.2776 -4.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 -1.1537 -5.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 1.4377 -6.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 0.0419 -5.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3342 1.5614 -4.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 -0.6623 -2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 -1.0939 -3.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 -2.1724 -3.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -2.9211 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 -2.6079 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 -0.2361 -2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 -1.5918 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6819 -0.0100 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 32 21 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 14 37 1 0 0 0 0 14 15 1 0 0 0 0 10 12 2 0 0 0 0 30 24 1 0 0 0 0 14 7 1 0 0 0 0 10 13 1 1 0 0 0 24 25 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 6 0 0 0 21 20 1 0 0 0 0 37 38 1 6 0 0 0 20 19 1 0 0 0 0 7 8 1 0 0 0 0 19 18 1 0 0 0 0 7 6 1 0 0 0 0 34 18 1 0 0 0 0 6 5 1 0 0 0 0 10 11 2 0 0 0 0 5 4 1 0 0 0 0 4 2 1 0 0 0 0 30 31 1 0 0 0 0 25 26 1 0 0 0 0 24 22 1 0 0 0 0 26 29 1 6 0 0 0 34 35 1 0 0 0 0 18 17 1 0 0 0 0 26 27 2 0 0 0 0 37 36 1 0 0 0 0 26 28 2 0 0 0 0 36 35 1 0 0 0 0 22 23 1 0 0 0 0 37 17 1 0 0 0 0 2 1 1 0 0 0 0 22 21 1 0 0 0 0 2 3 1 0 0 0 0 32 31 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 24 71 1 6 0 0 0 22 69 1 1 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 21 68 1 6 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 34 79 1 1 0 0 0 18 63 1 6 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 17 62 1 1 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 14 57 1 6 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 7 54 1 6 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 6 52 1 0 0 0 0 6 53 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 2 44 1 1 0 0 0 23 70 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 M CHG 4 13 -1 29 -1 39 1 40 1 M END > <DATABASE_ID> NP0026377 > <DATABASE_NAME> NP-MRD > <SMILES> [Na+].[Na+].[H]O[C@@]1([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])O[S]([O-])(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H] > <INCHI_IDENTIFIER> InChI=1S/C27H48O9S2.2Na/c1-17(2)6-5-7-18(16-35-37(29,30)31)20-10-11-21-19-8-9-23-25(28)24(36-38(32,33)34)13-15-27(23,4)22(19)12-14-26(20,21)3;;/h17-25,28H,5-16H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t18-,19-,20+,21+,22-,23+,24+,25+,26+,27+;;/m0../s1 > <INCHI_KEY> DITDTXNJAGNUGU-ZMMZHEOUSA-L > <FORMULA> C27H46Na2O9S2 > <MOLECULAR_WEIGHT> 624.76 > <EXACT_MASS> 624.23786397 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 86 > <JCHEM_AVERAGE_POLARIZABILITY> 61.30470132737888 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> disodium (2R)-2-[(1S,2R,5R,6R,7S,10S,11R,14R,15S)-6-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylheptyl sulfate > <ALOGPS_LOGP> 1.85 > <JCHEM_LOGP> 2.8086587465525144 > <ALOGPS_LOGS> -5.41 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> -0.9050623145049954 > <JCHEM_PKA_STRONGEST_ACIDIC> -1.5721196262811379 > <JCHEM_PKA_STRONGEST_BASIC> -3.2931158673203322 > <JCHEM_POLAR_SURFACE_AREA> 153.09 > <JCHEM_REFRACTIVITY> 140.6429 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.42e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> disodium (2R)-2-[(1S,2R,5R,6R,7S,10S,11R,14R,15S)-6-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylheptyl sulfate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+)RDKit 3D 86 87 0 0 0 0 0 0 0 0999 V2000 6.5460 1.0217 3.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8459 1.8673 2.4048 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6458 1.8568 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3774 1.4509 2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 0.0224 1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 -0.2833 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 -1.6979 0.9309 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5865 -2.7506 2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6646 -4.0466 1.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 -5.2143 2.3736 S 0 0 1 0 0 6 0 0 0 0 0 0 3.1075 -6.4345 1.6204 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 -4.8160 2.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -5.1338 3.6664 O 0 0 0 0 0 1 0 0 0 0 0 0 1.0314 -1.8736 0.2146 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1698 -1.4444 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 -0.5042 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 0.0597 -0.8080 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7548 0.7388 -2.0229 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6914 1.8673 -1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 2.6390 -2.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 1.7584 -3.7941 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4007 1.4072 -3.3647 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0540 2.5910 -2.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 0.8264 -4.5603 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1471 -0.1180 -4.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6617 0.4025 -3.7655 S 0 0 1 0 0 6 0 0 0 0 0 0 -8.3058 -0.7514 -3.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4537 1.5365 -2.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1728 0.7616 -5.0843 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.3087 0.1030 -5.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1132 -0.5588 -4.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 0.4676 -4.2060 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0858 0.9001 -5.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -0.2414 -2.9529 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5870 -1.4244 -3.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 -2.1130 -2.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 -1.1520 -1.1668 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1026 -0.7250 -1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 7.8026 -3.0793 Na 0 0 0 0 0 15 0 0 0 0 0 0 -7.1465 -6.6472 -5.4261 Na 0 0 0 0 0 15 0 0 0 0 0 0 5.9698 1.0106 4.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6867 -0.0128 3.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5358 1.4332 3.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8312 2.9030 2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 0.8414 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 2.2916 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 2.4476 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 2.1554 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 1.5674 3.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -0.6903 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 -0.1034 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 -0.1678 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.4800 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -1.9218 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 -2.7188 2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 -2.5470 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 -2.9521 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1415 -0.9337 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7529 -2.3171 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 -1.0616 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 0.2854 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 0.8270 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 1.1985 -2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 1.4715 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 2.5577 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8299 3.4714 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 3.1075 -3.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 2.4033 -4.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 0.7004 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9991 2.3324 -2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7241 1.6296 -5.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9462 0.8182 -6.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8880 -0.6570 -6.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5021 -1.2776 -4.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 -1.1537 -5.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 1.4377 -6.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 0.0419 -5.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3342 1.5614 -4.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 -0.6623 -2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 -1.0939 -3.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 -2.1724 -3.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -2.9211 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 -2.6079 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 -0.2361 -2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 -1.5918 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6819 -0.0100 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 32 21 1 0 17 16 1 0 16 15 1 0 14 37 1 0 14 15 1 0 10 12 2 0 30 24 1 0 14 7 1 0 10 13 1 1 24 25 1 0 32 34 1 0 32 33 1 6 21 20 1 0 37 38 1 6 20 19 1 0 7 8 1 0 19 18 1 0 7 6 1 0 34 18 1 0 6 5 1 0 10 11 2 0 5 4 1 0 4 2 1 0 30 31 1 0 25 26 1 0 24 22 1 0 26 29 1 6 34 35 1 0 18 17 1 0 26 27 2 0 37 36 1 0 26 28 2 0 36 35 1 0 22 23 1 0 37 17 1 0 2 1 1 0 22 21 1 0 2 3 1 0 32 31 1 0 8 9 1 0 9 10 1 0 30 72 1 0 30 73 1 0 24 71 1 6 22 69 1 1 31 74 1 0 31 75 1 0 21 68 1 6 20 66 1 0 20 67 1 0 19 64 1 0 19 65 1 0 34 79 1 1 18 63 1 6 36 82 1 0 36 83 1 0 35 80 1 0 35 81 1 0 17 62 1 1 16 60 1 0 16 61 1 0 14 57 1 6 15 58 1 0 15 59 1 0 7 54 1 6 33 76 1 0 33 77 1 0 33 78 1 0 38 84 1 0 38 85 1 0 38 86 1 0 8 55 1 0 8 56 1 0 6 52 1 0 6 53 1 0 5 50 1 0 5 51 1 0 4 48 1 0 4 49 1 0 2 44 1 1 23 70 1 0 1 41 1 0 1 42 1 0 1 43 1 0 3 45 1 0 3 46 1 0 3 47 1 0 M CHG 4 13 -1 29 -1 39 1 40 1 M END PDB for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 6.546 1.022 3.469 0.00 0.00 C+0 HETATM 2 C UNK 0 5.846 1.867 2.405 0.00 0.00 C+0 HETATM 3 C UNK 0 6.646 1.857 1.102 0.00 0.00 C+0 HETATM 4 C UNK 0 4.377 1.451 2.196 0.00 0.00 C+0 HETATM 5 C UNK 0 4.168 0.022 1.679 0.00 0.00 C+0 HETATM 6 C UNK 0 2.672 -0.283 1.502 0.00 0.00 C+0 HETATM 7 C UNK 0 2.415 -1.698 0.931 0.00 0.00 C+0 HETATM 8 C UNK 0 2.587 -2.751 2.054 0.00 0.00 C+0 HETATM 9 O UNK 0 2.665 -4.047 1.483 0.00 0.00 O+0 HETATM 10 S UNK 0 3.377 -5.214 2.374 0.00 0.00 S+0 HETATM 11 O UNK 0 3.107 -6.434 1.620 0.00 0.00 O+0 HETATM 12 O UNK 0 4.783 -4.816 2.401 0.00 0.00 O+0 HETATM 13 O UNK 0 2.702 -5.134 3.666 0.00 0.00 O-1 HETATM 14 C UNK 0 1.031 -1.874 0.215 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.170 -1.444 1.091 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.033 -0.504 0.252 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.083 0.060 -0.808 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.755 0.739 -2.023 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.691 1.867 -1.579 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.204 2.639 -2.783 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.960 1.758 -3.794 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.401 1.407 -3.365 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.054 2.591 -2.890 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.198 0.826 -4.560 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.147 -0.118 -4.067 0.00 0.00 O+0 HETATM 26 S UNK 0 -7.662 0.403 -3.765 0.00 0.00 S+0 HETATM 27 O UNK 0 -8.306 -0.751 -3.151 0.00 0.00 O+0 HETATM 28 O UNK 0 -7.454 1.537 -2.866 0.00 0.00 O+0 HETATM 29 O UNK 0 -8.173 0.762 -5.084 0.00 0.00 O-1 HETATM 30 C UNK 0 -4.309 0.103 -5.579 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.113 -0.559 -4.901 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.160 0.468 -4.206 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.086 0.900 -5.238 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.503 -0.241 -2.953 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.587 -1.424 -3.331 0.00 0.00 C+0 HETATM 36 C UNK 0 0.019 -2.113 -2.107 0.00 0.00 C+0 HETATM 37 C UNK 0 0.806 -1.152 -1.167 0.00 0.00 C+0 HETATM 38 C UNK 0 2.103 -0.725 -1.876 0.00 0.00 C+0 HETATM 39 Na UNK 0 5.381 7.803 -3.079 0.00 0.00 Na+1 HETATM 40 Na UNK 0 -7.146 -6.647 -5.426 0.00 0.00 Na+1 HETATM 41 H UNK 0 5.970 1.011 4.400 0.00 0.00 H+0 HETATM 42 H UNK 0 6.687 -0.013 3.140 0.00 0.00 H+0 HETATM 43 H UNK 0 7.536 1.433 3.695 0.00 0.00 H+0 HETATM 44 H UNK 0 5.831 2.903 2.770 0.00 0.00 H+0 HETATM 45 H UNK 0 6.788 0.841 0.719 0.00 0.00 H+0 HETATM 46 H UNK 0 7.639 2.292 1.259 0.00 0.00 H+0 HETATM 47 H UNK 0 6.142 2.448 0.330 0.00 0.00 H+0 HETATM 48 H UNK 0 3.912 2.155 1.494 0.00 0.00 H+0 HETATM 49 H UNK 0 3.842 1.567 3.147 0.00 0.00 H+0 HETATM 50 H UNK 0 4.614 -0.690 2.378 0.00 0.00 H+0 HETATM 51 H UNK 0 4.672 -0.103 0.715 0.00 0.00 H+0 HETATM 52 H UNK 0 2.169 -0.168 2.470 0.00 0.00 H+0 HETATM 53 H UNK 0 2.255 0.480 0.843 0.00 0.00 H+0 HETATM 54 H UNK 0 3.187 -1.922 0.184 0.00 0.00 H+0 HETATM 55 H UNK 0 1.742 -2.719 2.751 0.00 0.00 H+0 HETATM 56 H UNK 0 3.498 -2.547 2.624 0.00 0.00 H+0 HETATM 57 H UNK 0 0.930 -2.952 0.030 0.00 0.00 H+0 HETATM 58 H UNK 0 0.142 -0.934 2.006 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.753 -2.317 1.406 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.864 -1.062 -0.192 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.468 0.285 0.873 0.00 0.00 H+0 HETATM 62 H UNK 0 0.530 0.827 -0.319 0.00 0.00 H+0 HETATM 63 H UNK 0 0.058 1.198 -2.601 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.539 1.472 -1.008 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.155 2.558 -0.918 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.830 3.471 -2.442 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.350 3.107 -3.289 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.071 2.403 -4.680 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.388 0.700 -2.527 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.999 2.332 -2.728 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.724 1.630 -5.092 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.946 0.818 -6.327 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.888 -0.657 -6.116 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.502 -1.278 -4.168 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.564 -1.154 -5.641 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.541 1.438 -6.078 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.562 0.042 -5.670 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.334 1.561 -4.798 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.332 -0.662 -2.366 0.00 0.00 H+0 HETATM 80 H UNK 0 0.225 -1.094 -3.985 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.154 -2.172 -3.897 0.00 0.00 H+0 HETATM 82 H UNK 0 0.681 -2.921 -2.444 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.794 -2.608 -1.559 0.00 0.00 H+0 HETATM 84 H UNK 0 1.907 -0.236 -2.835 0.00 0.00 H+0 HETATM 85 H UNK 0 2.741 -1.592 -2.080 0.00 0.00 H+0 HETATM 86 H UNK 0 2.682 -0.010 -1.287 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 4 1 3 44 CONECT 3 2 45 46 47 CONECT 4 5 2 48 49 CONECT 5 6 4 50 51 CONECT 6 7 5 52 53 CONECT 7 14 8 6 54 CONECT 8 7 9 55 56 CONECT 9 8 10 CONECT 10 12 13 11 9 CONECT 11 10 CONECT 12 10 CONECT 13 10 CONECT 14 37 15 7 57 CONECT 15 16 14 58 59 CONECT 16 17 15 60 61 CONECT 17 16 18 37 62 CONECT 18 19 34 17 63 CONECT 19 20 18 64 65 CONECT 20 21 19 66 67 CONECT 21 32 20 22 68 CONECT 22 24 23 21 69 CONECT 23 22 70 CONECT 24 30 25 22 71 CONECT 25 24 26 CONECT 26 25 29 27 28 CONECT 27 26 CONECT 28 26 CONECT 29 26 CONECT 30 24 31 72 73 CONECT 31 30 32 74 75 CONECT 32 21 34 33 31 CONECT 33 32 76 77 78 CONECT 34 32 18 35 79 CONECT 35 34 36 80 81 CONECT 36 37 35 82 83 CONECT 37 14 38 36 17 CONECT 38 37 84 85 86 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 2 CONECT 45 3 CONECT 46 3 CONECT 47 3 CONECT 48 4 CONECT 49 4 CONECT 50 5 CONECT 51 5 CONECT 52 6 CONECT 53 6 CONECT 54 7 CONECT 55 8 CONECT 56 8 CONECT 57 14 CONECT 58 15 CONECT 59 15 CONECT 60 16 CONECT 61 16 CONECT 62 17 CONECT 63 18 CONECT 64 19 CONECT 65 19 CONECT 66 20 CONECT 67 20 CONECT 68 21 CONECT 69 22 CONECT 70 23 CONECT 71 24 CONECT 72 30 CONECT 73 30 CONECT 74 31 CONECT 75 31 CONECT 76 33 CONECT 77 33 CONECT 78 33 CONECT 79 34 CONECT 80 35 CONECT 81 35 CONECT 82 36 CONECT 83 36 CONECT 84 38 CONECT 85 38 CONECT 86 38 MASTER 0 0 0 0 0 0 0 0 86 0 174 0 END 3D PDB for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+)SMILES for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+)[Na+].[Na+].[H]O[C@@]1([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])O[S]([O-])(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H] INCHI for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+)InChI=1S/C27H48O9S2.2Na/c1-17(2)6-5-7-18(16-35-37(29,30)31)20-10-11-21-19-8-9-23-25(28)24(36-38(32,33)34)13-15-27(23,4)22(19)12-14-26(20,21)3;;/h17-25,28H,5-16H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t18-,19-,20+,21+,22-,23+,24+,25+,26+,27+;;/m0../s1 Structure for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+)3D Structure for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H46Na2O9S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 624.7600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 624.23786 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | disodium (2R)-2-[(1S,2R,5R,6R,7S,10S,11R,14R,15S)-6-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylheptyl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | disodium (2R)-2-[(1S,2R,5R,6R,7S,10S,11R,14R,15S)-6-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylheptyl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [Na+].[Na+].[H]O[C@@]1([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])O[S]([O-])(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H48O9S2.2Na/c1-17(2)6-5-7-18(16-35-37(29,30)31)20-10-11-21-19-8-9-23-25(28)24(36-38(32,33)34)13-15-27(23,4)22(19)12-14-26(20,21)3;;/h17-25,28H,5-16H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t18-,19-,20+,21+,22-,23+,24+,25+,26+,27+;;/m0../s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DITDTXNJAGNUGU-ZMMZHEOUSA-L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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