Showing NP-Card for 3β-acetoxy-7β,15α,22-trihydroxyhopane (NP0010401)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 19:56:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:05:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0010401 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3β-acetoxy-7β,15α,22-trihydroxyhopane | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3Beta-acetoxy-7beta,15alpha,22-trihydroxyhopane is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 3β-acetoxy-7β,15α,22-trihydroxyhopane is found in Hypocrella. It was first documented in 2011 (PMID: 21995505). Based on a literature review very few articles have been published on 3beta-acetoxy-7beta,15alpha,22-trihydroxyhopane. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0010401 (3β-acetoxy-7β,15α,22-trihydroxyhopane)Mrv1652307012121323D 91 95 0 0 0 0 999 V2000 8.2213 1.1982 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4491 -0.0604 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9943 -1.1902 0.8794 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0960 0.0176 0.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2304 -1.0808 0.5623 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2751 -1.3085 1.6733 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1911 -0.3147 1.8436 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5863 0.1925 0.5425 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9767 1.6085 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 -0.7405 -0.5351 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3869 -0.3002 -1.8190 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8844 -0.4333 -1.7488 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4305 0.2070 -2.9349 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 0.2679 -0.5598 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1040 1.6955 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 0.1083 0.7061 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5493 0.9155 1.8284 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8542 0.4064 2.1552 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6397 0.4577 0.8936 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1241 0.3189 1.1191 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5676 -0.8721 1.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 1.5516 1.8873 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0781 1.5365 1.4790 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1466 1.0525 0.0237 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2883 0.1444 -0.1858 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3831 -0.3081 -1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5616 0.9745 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3758 -0.9307 0.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7731 0.6060 -0.2115 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4407 -0.4422 -1.1635 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9371 -0.4230 -1.4279 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6864 -1.6365 -2.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -0.3705 -0.2170 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8949 -1.8082 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -0.9610 -0.7232 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0999 0.0204 -1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 -2.3240 -1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0281 1.8971 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8077 1.6866 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3138 1.0025 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9189 -1.9802 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 -2.3168 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 -1.3658 2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -0.8237 2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 0.5650 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 2.0309 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 1.8345 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 2.2139 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 -1.7450 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7199 -1.0332 -2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 0.6810 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -1.4739 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.2302 -3.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.9768 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 1.9612 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 2.4524 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9156 -0.9681 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 0.7327 2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 1.9871 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 1.1948 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 -0.5041 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 1.5370 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 -1.7547 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7401 -1.1806 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 -0.6430 2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1075 2.4607 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4968 1.2851 2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7062 0.9009 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4647 2.5692 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3931 1.9901 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4819 -0.4957 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0937 0.4775 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9163 -1.2921 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3530 1.8139 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3601 0.3546 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9164 1.4266 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0055 -1.5898 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 1.5331 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8927 -0.2122 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 -1.4667 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 0.3588 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 -1.6286 -2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 -2.3155 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -1.9466 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 -2.4444 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 -0.2871 -2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7930 1.0508 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1883 -0.0580 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -3.0245 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3749 -2.2378 -2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 -2.7316 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 1 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 1 0 0 0 10 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 35 5 1 0 0 0 0 16 8 1 0 0 0 0 33 19 1 0 0 0 0 33 14 1 0 0 0 0 29 20 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 5 41 1 6 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 1 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 6 0 0 0 13 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 1 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 6 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 6 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 6 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 81 1 6 0 0 0 32 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 M END 3D MOL for NP0010401 (3β-acetoxy-7β,15α,22-trihydroxyhopane)RDKit 3D 91 95 0 0 0 0 0 0 0 0999 V2000 8.2213 1.1982 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4491 -0.0604 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9943 -1.1902 0.8794 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0960 0.0176 0.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2304 -1.0808 0.5623 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2751 -1.3085 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 -0.3147 1.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5863 0.1925 0.5425 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9767 1.6085 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 -0.7405 -0.5351 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3869 -0.3002 -1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 -0.4333 -1.7488 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4305 0.2070 -2.9349 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 0.2679 -0.5598 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1040 1.6955 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 0.1083 0.7061 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5493 0.9155 1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 0.4064 2.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 0.4577 0.8936 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1241 0.3189 1.1191 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5676 -0.8721 1.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 1.5516 1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0781 1.5365 1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1466 1.0525 0.0237 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2883 0.1444 -0.1858 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3831 -0.3081 -1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5616 0.9745 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3758 -0.9307 0.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7731 0.6060 -0.2115 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4407 -0.4422 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9371 -0.4230 -1.4279 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6864 -1.6365 -2.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -0.3705 -0.2170 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8949 -1.8082 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -0.9610 -0.7232 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0999 0.0204 -1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 -2.3240 -1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0281 1.8971 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8077 1.6866 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3138 1.0025 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9189 -1.9802 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 -2.3168 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 -1.3658 2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -0.8237 2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 0.5650 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 2.0309 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 1.8345 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 2.2139 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 -1.7450 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7199 -1.0332 -2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 0.6810 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -1.4739 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.2302 -3.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.9768 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 1.9612 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 2.4524 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9156 -0.9681 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 0.7327 2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 1.9871 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 1.1948 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 -0.5041 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 1.5370 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 -1.7547 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7401 -1.1806 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 -0.6430 2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1075 2.4607 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4968 1.2851 2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7062 0.9009 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4647 2.5692 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3931 1.9901 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4819 -0.4957 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0937 0.4775 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9163 -1.2921 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3530 1.8139 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3601 0.3546 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9164 1.4266 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0055 -1.5898 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 1.5331 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8927 -0.2122 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 -1.4667 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 0.3588 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 -1.6286 -2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 -2.3155 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -1.9466 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 -2.4444 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 -0.2871 -2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7930 1.0508 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1883 -0.0580 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -3.0245 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3749 -2.2378 -2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 -2.7316 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 6 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 25 28 1 1 24 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 1 10 35 1 0 35 36 1 6 35 37 1 0 35 5 1 0 16 8 1 0 33 19 1 0 33 14 1 0 29 20 1 0 1 38 1 0 1 39 1 0 1 40 1 0 5 41 1 6 6 42 1 0 6 43 1 0 7 44 1 0 7 45 1 0 9 46 1 0 9 47 1 0 9 48 1 0 10 49 1 1 11 50 1 0 11 51 1 0 12 52 1 6 13 53 1 0 15 54 1 0 15 55 1 0 15 56 1 0 16 57 1 1 17 58 1 0 17 59 1 0 18 60 1 0 18 61 1 0 19 62 1 6 21 63 1 0 21 64 1 0 21 65 1 0 22 66 1 0 22 67 1 0 23 68 1 0 23 69 1 0 24 70 1 6 26 71 1 0 26 72 1 0 26 73 1 0 27 74 1 0 27 75 1 0 27 76 1 0 28 77 1 0 29 78 1 6 30 79 1 0 30 80 1 0 31 81 1 6 32 82 1 0 34 83 1 0 34 84 1 0 34 85 1 0 36 86 1 0 36 87 1 0 36 88 1 0 37 89 1 0 37 90 1 0 37 91 1 0 M END 3D SDF for NP0010401 (3β-acetoxy-7β,15α,22-trihydroxyhopane)Mrv1652307012121323D 91 95 0 0 0 0 999 V2000 8.2213 1.1982 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4491 -0.0604 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9943 -1.1902 0.8794 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0960 0.0176 0.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2304 -1.0808 0.5623 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2751 -1.3085 1.6733 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1911 -0.3147 1.8436 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5863 0.1925 0.5425 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9767 1.6085 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 -0.7405 -0.5351 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3869 -0.3002 -1.8190 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8844 -0.4333 -1.7488 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4305 0.2070 -2.9349 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 0.2679 -0.5598 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1040 1.6955 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 0.1083 0.7061 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5493 0.9155 1.8284 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8542 0.4064 2.1552 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6397 0.4577 0.8936 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1241 0.3189 1.1191 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5676 -0.8721 1.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 1.5516 1.8873 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0781 1.5365 1.4790 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1466 1.0525 0.0237 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2883 0.1444 -0.1858 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3831 -0.3081 -1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5616 0.9745 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3758 -0.9307 0.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7731 0.6060 -0.2115 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4407 -0.4422 -1.1635 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9371 -0.4230 -1.4279 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6864 -1.6365 -2.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -0.3705 -0.2170 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8949 -1.8082 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -0.9610 -0.7232 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0999 0.0204 -1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 -2.3240 -1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0281 1.8971 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8077 1.6866 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3138 1.0025 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9189 -1.9802 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 -2.3168 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 -1.3658 2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -0.8237 2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 0.5650 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 2.0309 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 1.8345 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 2.2139 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 -1.7450 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7199 -1.0332 -2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 0.6810 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -1.4739 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.2302 -3.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.9768 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 1.9612 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 2.4524 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9156 -0.9681 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 0.7327 2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 1.9871 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 1.1948 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 -0.5041 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 1.5370 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 -1.7547 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7401 -1.1806 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 -0.6430 2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1075 2.4607 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4968 1.2851 2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7062 0.9009 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4647 2.5692 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3931 1.9901 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4819 -0.4957 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0937 0.4775 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9163 -1.2921 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3530 1.8139 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3601 0.3546 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9164 1.4266 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0055 -1.5898 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 1.5331 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8927 -0.2122 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 -1.4667 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 0.3588 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 -1.6286 -2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 -2.3155 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -1.9466 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 -2.4444 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 -0.2871 -2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7930 1.0508 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1883 -0.0580 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -3.0245 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3749 -2.2378 -2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 -2.7316 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 1 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 1 0 0 0 10 35 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 35 5 1 0 0 0 0 16 8 1 0 0 0 0 33 19 1 0 0 0 0 33 14 1 0 0 0 0 29 20 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 5 41 1 6 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 1 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 6 0 0 0 13 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 1 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 6 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 6 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 6 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 81 1 6 0 0 0 32 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 M END > <DATABASE_ID> NP0010401 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])[C@]([H])(O[H])[C@@]3(C([H])([H])[H])[C@]12C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H54O5/c1-18(33)37-26-13-15-30(7)22-11-10-21-29(6)14-12-19(28(4,5)36)20(29)16-24(34)31(21,8)32(22,9)25(35)17-23(30)27(26,2)3/h19-26,34-36H,10-17H2,1-9H3/t19-,20-,21+,22+,23-,24-,25-,26-,29-,30+,31-,32-/m0/s1 > <INCHI_KEY> NUCRCPGDAUKOEZ-KJMMORIQSA-N > <FORMULA> C32H54O5 > <MOLECULAR_WEIGHT> 518.779 > <EXACT_MASS> 518.397124839 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 91 > <JCHEM_AVERAGE_POLARIZABILITY> 61.24923986778996 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,3S,5S,6S,9S,10R,13R,14S,17S,19R,21S)-3,21-dihydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl acetate > <ALOGPS_LOGP> 4.88 > <JCHEM_LOGP> 4.382034613333333 > <ALOGPS_LOGS> -5.43 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.977326254097349 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.369328192352206 > <JCHEM_PKA_STRONGEST_BASIC> -0.8403698819656727 > <JCHEM_POLAR_SURFACE_AREA> 86.99000000000001 > <JCHEM_REFRACTIVITY> 145.07240000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.94e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,3S,5S,6S,9S,10R,13R,14S,17S,19R,21S)-3,21-dihydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0010401 (3β-acetoxy-7β,15α,22-trihydroxyhopane)RDKit 3D 91 95 0 0 0 0 0 0 0 0999 V2000 8.2213 1.1982 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4491 -0.0604 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9943 -1.1902 0.8794 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0960 0.0176 0.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2304 -1.0808 0.5623 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2751 -1.3085 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 -0.3147 1.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5863 0.1925 0.5425 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9767 1.6085 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 -0.7405 -0.5351 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3869 -0.3002 -1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 -0.4333 -1.7488 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4305 0.2070 -2.9349 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 0.2679 -0.5598 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1040 1.6955 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 0.1083 0.7061 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5493 0.9155 1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 0.4064 2.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 0.4577 0.8936 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1241 0.3189 1.1191 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5676 -0.8721 1.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 1.5516 1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0781 1.5365 1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1466 1.0525 0.0237 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2883 0.1444 -0.1858 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3831 -0.3081 -1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5616 0.9745 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3758 -0.9307 0.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7731 0.6060 -0.2115 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4407 -0.4422 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9371 -0.4230 -1.4279 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6864 -1.6365 -2.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -0.3705 -0.2170 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8949 -1.8082 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -0.9610 -0.7232 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0999 0.0204 -1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 -2.3240 -1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0281 1.8971 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8077 1.6866 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3138 1.0025 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9189 -1.9802 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 -2.3168 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 -1.3658 2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -0.8237 2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 0.5650 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 2.0309 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 1.8345 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 2.2139 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 -1.7450 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7199 -1.0332 -2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 0.6810 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -1.4739 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.2302 -3.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.9768 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 1.9612 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 2.4524 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9156 -0.9681 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 0.7327 2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 1.9871 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 1.1948 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 -0.5041 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 1.5370 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 -1.7547 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7401 -1.1806 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 -0.6430 2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1075 2.4607 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4968 1.2851 2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7062 0.9009 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4647 2.5692 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3931 1.9901 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4819 -0.4957 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0937 0.4775 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9163 -1.2921 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3530 1.8139 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3601 0.3546 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9164 1.4266 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0055 -1.5898 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 1.5331 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8927 -0.2122 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 -1.4667 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 0.3588 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 -1.6286 -2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 -2.3155 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -1.9466 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 -2.4444 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 -0.2871 -2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7930 1.0508 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1883 -0.0580 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -3.0245 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3749 -2.2378 -2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 -2.7316 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 6 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 25 28 1 1 24 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 1 10 35 1 0 35 36 1 6 35 37 1 0 35 5 1 0 16 8 1 0 33 19 1 0 33 14 1 0 29 20 1 0 1 38 1 0 1 39 1 0 1 40 1 0 5 41 1 6 6 42 1 0 6 43 1 0 7 44 1 0 7 45 1 0 9 46 1 0 9 47 1 0 9 48 1 0 10 49 1 1 11 50 1 0 11 51 1 0 12 52 1 6 13 53 1 0 15 54 1 0 15 55 1 0 15 56 1 0 16 57 1 1 17 58 1 0 17 59 1 0 18 60 1 0 18 61 1 0 19 62 1 6 21 63 1 0 21 64 1 0 21 65 1 0 22 66 1 0 22 67 1 0 23 68 1 0 23 69 1 0 24 70 1 6 26 71 1 0 26 72 1 0 26 73 1 0 27 74 1 0 27 75 1 0 27 76 1 0 28 77 1 0 29 78 1 6 30 79 1 0 30 80 1 0 31 81 1 6 32 82 1 0 34 83 1 0 34 84 1 0 34 85 1 0 36 86 1 0 36 87 1 0 36 88 1 0 37 89 1 0 37 90 1 0 37 91 1 0 M END PDB for NP0010401 (3β-acetoxy-7β,15α,22-trihydroxyhopane)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 8.221 1.198 1.151 0.00 0.00 C+0 HETATM 2 C UNK 0 7.449 -0.060 0.930 0.00 0.00 C+0 HETATM 3 O UNK 0 7.994 -1.190 0.879 0.00 0.00 O+0 HETATM 4 O UNK 0 6.096 0.018 0.777 0.00 0.00 O+0 HETATM 5 C UNK 0 5.230 -1.081 0.562 0.00 0.00 C+0 HETATM 6 C UNK 0 4.275 -1.309 1.673 0.00 0.00 C+0 HETATM 7 C UNK 0 3.191 -0.315 1.844 0.00 0.00 C+0 HETATM 8 C UNK 0 2.586 0.193 0.543 0.00 0.00 C+0 HETATM 9 C UNK 0 2.977 1.609 0.360 0.00 0.00 C+0 HETATM 10 C UNK 0 2.993 -0.741 -0.535 0.00 0.00 C+0 HETATM 11 C UNK 0 2.387 -0.300 -1.819 0.00 0.00 C+0 HETATM 12 C UNK 0 0.884 -0.433 -1.749 0.00 0.00 C+0 HETATM 13 O UNK 0 0.431 0.207 -2.935 0.00 0.00 O+0 HETATM 14 C UNK 0 0.283 0.268 -0.560 0.00 0.00 C+0 HETATM 15 C UNK 0 0.104 1.696 -0.982 0.00 0.00 C+0 HETATM 16 C UNK 0 1.085 0.108 0.706 0.00 0.00 C+0 HETATM 17 C UNK 0 0.549 0.916 1.828 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.854 0.406 2.155 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.640 0.458 0.894 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.124 0.319 1.119 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.568 -0.872 1.844 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.634 1.552 1.887 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.078 1.537 1.479 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.147 1.052 0.024 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.288 0.144 -0.186 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.383 -0.308 -1.619 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.562 0.975 0.081 0.00 0.00 C+0 HETATM 28 O UNK 0 -6.376 -0.931 0.690 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.773 0.606 -0.212 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.441 -0.442 -1.163 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.937 -0.423 -1.428 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.686 -1.637 -2.120 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.086 -0.371 -0.217 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.895 -1.808 0.227 0.00 0.00 C+0 HETATM 35 C UNK 0 4.449 -0.961 -0.723 0.00 0.00 C+0 HETATM 36 C UNK 0 5.100 0.020 -1.681 0.00 0.00 C+0 HETATM 37 C UNK 0 4.589 -2.324 -1.430 0.00 0.00 C+0 HETATM 38 H UNK 0 8.028 1.897 0.289 0.00 0.00 H+0 HETATM 39 H UNK 0 7.808 1.687 2.055 0.00 0.00 H+0 HETATM 40 H UNK 0 9.314 1.002 1.250 0.00 0.00 H+0 HETATM 41 H UNK 0 5.919 -1.980 0.552 0.00 0.00 H+0 HETATM 42 H UNK 0 3.818 -2.317 1.538 0.00 0.00 H+0 HETATM 43 H UNK 0 4.847 -1.366 2.622 0.00 0.00 H+0 HETATM 44 H UNK 0 2.414 -0.824 2.490 0.00 0.00 H+0 HETATM 45 H UNK 0 3.511 0.565 2.476 0.00 0.00 H+0 HETATM 46 H UNK 0 2.799 2.031 -0.641 0.00 0.00 H+0 HETATM 47 H UNK 0 4.048 1.835 0.598 0.00 0.00 H+0 HETATM 48 H UNK 0 2.416 2.214 1.134 0.00 0.00 H+0 HETATM 49 H UNK 0 2.537 -1.745 -0.286 0.00 0.00 H+0 HETATM 50 H UNK 0 2.720 -1.033 -2.611 0.00 0.00 H+0 HETATM 51 H UNK 0 2.726 0.681 -2.167 0.00 0.00 H+0 HETATM 52 H UNK 0 0.633 -1.474 -1.887 0.00 0.00 H+0 HETATM 53 H UNK 0 0.954 -0.230 -3.658 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.909 1.977 -1.319 0.00 0.00 H+0 HETATM 55 H UNK 0 0.748 1.961 -1.880 0.00 0.00 H+0 HETATM 56 H UNK 0 0.400 2.452 -0.239 0.00 0.00 H+0 HETATM 57 H UNK 0 0.916 -0.968 1.023 0.00 0.00 H+0 HETATM 58 H UNK 0 1.136 0.733 2.751 0.00 0.00 H+0 HETATM 59 H UNK 0 0.481 1.987 1.717 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.291 1.195 2.839 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.849 -0.504 2.729 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.534 1.537 0.550 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.832 -1.755 1.276 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.740 -1.181 2.551 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.402 -0.643 2.546 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.107 2.461 1.602 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.497 1.285 2.965 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.706 0.901 2.133 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.465 2.569 1.597 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.393 1.990 -0.566 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.482 -0.496 -1.890 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.094 0.478 -2.337 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.916 -1.292 -1.816 0.00 0.00 H+0 HETATM 74 H UNK 0 -7.353 1.814 0.752 0.00 0.00 H+0 HETATM 75 H UNK 0 -8.360 0.355 0.509 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.916 1.427 -0.891 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.005 -1.590 0.345 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.207 1.533 -0.578 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.893 -0.212 -2.171 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.710 -1.467 -0.915 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.761 0.359 -2.176 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.157 -1.629 -2.990 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.022 -2.316 -0.182 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.849 -1.947 1.313 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.774 -2.444 -0.102 0.00 0.00 H+0 HETATM 86 H UNK 0 4.830 -0.287 -2.713 0.00 0.00 H+0 HETATM 87 H UNK 0 4.793 1.051 -1.543 0.00 0.00 H+0 HETATM 88 H UNK 0 6.188 -0.058 -1.552 0.00 0.00 H+0 HETATM 89 H UNK 0 3.860 -3.025 -0.951 0.00 0.00 H+0 HETATM 90 H UNK 0 4.375 -2.238 -2.499 0.00 0.00 H+0 HETATM 91 H UNK 0 5.605 -2.732 -1.231 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 35 41 CONECT 6 5 7 42 43 CONECT 7 6 8 44 45 CONECT 8 7 9 10 16 CONECT 9 8 46 47 48 CONECT 10 8 11 35 49 CONECT 11 10 12 50 51 CONECT 12 11 13 14 52 CONECT 13 12 53 CONECT 14 12 15 16 33 CONECT 15 14 54 55 56 CONECT 16 14 17 8 57 CONECT 17 16 18 58 59 CONECT 18 17 19 60 61 CONECT 19 18 20 33 62 CONECT 20 19 21 22 29 CONECT 21 20 63 64 65 CONECT 22 20 23 66 67 CONECT 23 22 24 68 69 CONECT 24 23 25 29 70 CONECT 25 24 26 27 28 CONECT 26 25 71 72 73 CONECT 27 25 74 75 76 CONECT 28 25 77 CONECT 29 24 30 20 78 CONECT 30 29 31 79 80 CONECT 31 30 32 33 81 CONECT 32 31 82 CONECT 33 31 34 19 14 CONECT 34 33 83 84 85 CONECT 35 10 36 37 5 CONECT 36 35 86 87 88 CONECT 37 35 89 90 91 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 5 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 7 CONECT 46 9 CONECT 47 9 CONECT 48 9 CONECT 49 10 CONECT 50 11 CONECT 51 11 CONECT 52 12 CONECT 53 13 CONECT 54 15 CONECT 55 15 CONECT 56 15 CONECT 57 16 CONECT 58 17 CONECT 59 17 CONECT 60 18 CONECT 61 18 CONECT 62 19 CONECT 63 21 CONECT 64 21 CONECT 65 21 CONECT 66 22 CONECT 67 22 CONECT 68 23 CONECT 69 23 CONECT 70 24 CONECT 71 26 CONECT 72 26 CONECT 73 26 CONECT 74 27 CONECT 75 27 CONECT 76 27 CONECT 77 28 CONECT 78 29 CONECT 79 30 CONECT 80 30 CONECT 81 31 CONECT 82 32 CONECT 83 34 CONECT 84 34 CONECT 85 34 CONECT 86 36 CONECT 87 36 CONECT 88 36 CONECT 89 37 CONECT 90 37 CONECT 91 37 MASTER 0 0 0 0 0 0 0 0 91 0 190 0 END SMILES for NP0010401 (3β-acetoxy-7β,15α,22-trihydroxyhopane)[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])[C@]([H])(O[H])[C@@]3(C([H])([H])[H])[C@]12C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0010401 (3β-acetoxy-7β,15α,22-trihydroxyhopane)InChI=1S/C32H54O5/c1-18(33)37-26-13-15-30(7)22-11-10-21-29(6)14-12-19(28(4,5)36)20(29)16-24(34)31(21,8)32(22,9)25(35)17-23(30)27(26,2)3/h19-26,34-36H,10-17H2,1-9H3/t19-,20-,21+,22+,23-,24-,25-,26-,29-,30+,31-,32-/m0/s1 3D Structure for NP0010401 (3β-acetoxy-7β,15α,22-trihydroxyhopane) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H54O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 518.7790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 518.39712 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,3S,5S,6S,9S,10R,13R,14S,17S,19R,21S)-3,21-dihydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,3S,5S,6S,9S,10R,13R,14S,17S,19R,21S)-3,21-dihydroxy-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](O)[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H]([C@@H]4C[C@H](O)[C@@]32C)C(C)(C)O)C1(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H54O5/c1-18(33)37-26-13-15-30(7)22-11-10-21-29(6)14-12-19(28(4,5)36)20(29)16-24(34)31(21,8)32(22,9)25(35)17-23(30)27(26,2)3/h19-26,34-36H,10-17H2,1-9H3/t19-,20-,21+,22+,23-,24-,25-,26-,29-,30+,31-,32-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NUCRCPGDAUKOEZ-KJMMORIQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA004760 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 28479705 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 56599468 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | 69633 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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