Showing NP-Card for OM-4842 (NP0021132)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:25:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:35:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021132 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | OM-4842 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | OM-4842 is found in Streptomyces. It was first documented in 1988 (PMID: 3403378). Based on a literature review very few articles have been published on (3R,4aR,12bR)-3,4a,8-trihydroxy-9-[(2R,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-12b-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021132 (OM-4842)Mrv1652307042107573D 97103 0 0 0 0 999 V2000 10.0657 -1.4118 1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0495 -0.8538 0.4467 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0439 0.0528 0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7752 -0.4627 0.3800 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8443 0.3482 -0.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 0.9272 0.6355 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5579 0.3889 0.3013 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5347 1.4720 0.3624 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1948 0.9017 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 -0.4226 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -0.9419 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 -0.1364 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 1.2170 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 1.7232 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 3.0251 0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4091 2.0259 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 3.2511 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7514 1.4657 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 0.1772 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 -0.6983 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 -1.9234 -0.9607 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2804 -0.3251 -0.6061 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6682 0.0552 0.6522 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8271 -0.3249 1.2015 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4764 -0.9236 2.5969 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7456 -1.5565 3.0611 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9092 -0.6257 3.0276 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0217 -1.4034 2.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8091 0.5367 2.1107 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9875 0.5552 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6092 0.7975 1.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4396 -1.7594 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0200 -2.6036 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1427 -2.2269 -2.0933 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4082 -1.4376 -2.3416 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6264 -2.0890 -1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6117 -1.5138 -3.7429 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3546 -0.0084 -1.9163 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9882 0.4788 -1.6330 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2021 0.3233 -2.8618 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9566 1.9166 -1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8604 2.4028 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 2.4813 -0.5682 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0564 2.8928 -0.6524 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6776 2.5857 -1.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 2.4180 0.4891 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5043 3.0719 1.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6166 -1.8720 -0.0853 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6807 -2.3016 -1.0678 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0535 -1.9975 -0.5397 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5621 -3.1774 0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0709 -1.4894 2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5183 -2.4230 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6736 -0.7713 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0189 -0.2954 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5383 -0.4233 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1873 0.6106 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5437 -0.0462 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -0.3952 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 1.9392 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 -1.0953 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -1.9949 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 3.8165 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4920 -1.0014 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2208 -0.0494 3.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6845 -1.6628 2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5692 -1.9501 4.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9050 -2.4704 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1314 -0.3424 4.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5360 -1.7135 3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0217 1.4489 2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7728 1.1527 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2546 -0.4620 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8883 1.0458 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4440 -2.2202 -2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4568 -3.2756 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3145 -2.8654 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3185 -2.5291 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2137 -1.3449 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7797 -1.3103 -4.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7888 0.5885 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0411 0.2017 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2596 1.1460 -3.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7872 2.5845 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7371 3.4384 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 4.0196 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 1.8725 -2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7169 2.1768 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7805 3.4866 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9515 2.8355 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2371 3.5484 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6376 -1.9959 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6112 -2.6115 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5834 -1.7695 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5308 -3.3691 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7421 -1.7530 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5498 -3.2173 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 22 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 6 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 8 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 4 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 2 1 0 0 0 0 46 6 1 0 0 0 0 14 9 1 0 0 0 0 42 18 1 0 0 0 0 20 12 1 0 0 0 0 39 22 1 0 0 0 0 31 24 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 6 0 0 0 4 56 1 1 0 0 0 6 57 1 1 0 0 0 7 58 1 0 0 0 0 7 59 1 0 0 0 0 8 60 1 1 0 0 0 10 61 1 0 0 0 0 11 62 1 0 0 0 0 15 63 1 0 0 0 0 24 64 1 6 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 1 0 0 0 28 70 1 0 0 0 0 29 71 1 1 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 40 83 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 0 0 0 0 44 86 1 1 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 46 90 1 6 0 0 0 47 91 1 0 0 0 0 48 92 1 0 0 0 0 48 93 1 0 0 0 0 49 94 1 0 0 0 0 49 95 1 0 0 0 0 50 96 1 6 0 0 0 51 97 1 0 0 0 0 M END 3D MOL for NP0021132 (OM-4842)RDKit 3D 97103 0 0 0 0 0 0 0 0999 V2000 10.0657 -1.4118 1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0495 -0.8538 0.4467 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0439 0.0528 0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7752 -0.4627 0.3800 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8443 0.3482 -0.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 0.9272 0.6355 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5579 0.3889 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 1.4720 0.3624 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1948 0.9017 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 -0.4226 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -0.9419 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 -0.1364 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 1.2170 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 1.7232 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 3.0251 0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4091 2.0259 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 3.2511 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7514 1.4657 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 0.1772 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 -0.6983 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 -1.9234 -0.9607 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2804 -0.3251 -0.6061 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6682 0.0552 0.6522 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8271 -0.3249 1.2015 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4764 -0.9236 2.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7456 -1.5565 3.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9092 -0.6257 3.0276 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0217 -1.4034 2.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8091 0.5367 2.1107 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9875 0.5552 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6092 0.7975 1.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4396 -1.7594 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0200 -2.6036 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1427 -2.2269 -2.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4082 -1.4376 -2.3416 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6264 -2.0890 -1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6117 -1.5138 -3.7429 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3546 -0.0084 -1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 0.4788 -1.6330 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2021 0.3233 -2.8618 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9566 1.9166 -1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8604 2.4028 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 2.4813 -0.5682 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0564 2.8928 -0.6524 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6776 2.5857 -1.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 2.4180 0.4891 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5043 3.0719 1.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6166 -1.8720 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6807 -2.3016 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0535 -1.9975 -0.5397 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5621 -3.1774 0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0709 -1.4894 2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5183 -2.4230 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6736 -0.7713 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0189 -0.2954 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5383 -0.4233 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1873 0.6106 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5437 -0.0462 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -0.3952 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 1.9392 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 -1.0953 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -1.9949 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 3.8165 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4920 -1.0014 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2208 -0.0494 3.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6845 -1.6628 2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5692 -1.9501 4.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9050 -2.4704 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1314 -0.3424 4.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5360 -1.7135 3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0217 1.4489 2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7728 1.1527 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2546 -0.4620 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8883 1.0458 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4440 -2.2202 -2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4568 -3.2756 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3145 -2.8654 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3185 -2.5291 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2137 -1.3449 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7797 -1.3103 -4.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7888 0.5885 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0411 0.2017 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2596 1.1460 -3.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7872 2.5845 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7371 3.4384 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 4.0196 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 1.8725 -2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7169 2.1768 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7805 3.4866 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9515 2.8355 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2371 3.5484 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6376 -1.9959 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6112 -2.6115 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5834 -1.7695 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5308 -3.3691 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7421 -1.7530 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5498 -3.2173 -0.0338 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 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 19 22 1 0 22 23 1 1 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 22 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 35 37 1 6 35 38 1 0 38 39 1 0 39 40 1 6 39 41 1 0 41 42 2 0 8 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 4 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 2 1 0 46 6 1 0 14 9 1 0 42 18 1 0 20 12 1 0 39 22 1 0 31 24 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 6 4 56 1 1 6 57 1 1 7 58 1 0 7 59 1 0 8 60 1 1 10 61 1 0 11 62 1 0 15 63 1 0 24 64 1 6 25 65 1 0 25 66 1 0 26 67 1 0 26 68 1 0 27 69 1 1 28 70 1 0 29 71 1 1 30 72 1 0 30 73 1 0 30 74 1 0 34 75 1 0 34 76 1 0 36 77 1 0 36 78 1 0 36 79 1 0 37 80 1 0 38 81 1 0 38 82 1 0 40 83 1 0 41 84 1 0 42 85 1 0 44 86 1 1 45 87 1 0 45 88 1 0 45 89 1 0 46 90 1 6 47 91 1 0 48 92 1 0 48 93 1 0 49 94 1 0 49 95 1 0 50 96 1 6 51 97 1 0 M END 3D SDF for NP0021132 (OM-4842)Mrv1652307042107573D 97103 0 0 0 0 999 V2000 10.0657 -1.4118 1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0495 -0.8538 0.4467 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0439 0.0528 0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7752 -0.4627 0.3800 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8443 0.3482 -0.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 0.9272 0.6355 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5579 0.3889 0.3013 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5347 1.4720 0.3624 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1948 0.9017 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 -0.4226 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -0.9419 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 -0.1364 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 1.2170 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 1.7232 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 3.0251 0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4091 2.0259 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 3.2511 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7514 1.4657 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 0.1772 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 -0.6983 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 -1.9234 -0.9607 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2804 -0.3251 -0.6061 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6682 0.0552 0.6522 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8271 -0.3249 1.2015 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4764 -0.9236 2.5969 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7456 -1.5565 3.0611 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9092 -0.6257 3.0276 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0217 -1.4034 2.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8091 0.5367 2.1107 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9875 0.5552 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6092 0.7975 1.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4396 -1.7594 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0200 -2.6036 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1427 -2.2269 -2.0933 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4082 -1.4376 -2.3416 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6264 -2.0890 -1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6117 -1.5138 -3.7429 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3546 -0.0084 -1.9163 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9882 0.4788 -1.6330 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2021 0.3233 -2.8618 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9566 1.9166 -1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8604 2.4028 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 2.4813 -0.5682 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0564 2.8928 -0.6524 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6776 2.5857 -1.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 2.4180 0.4891 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5043 3.0719 1.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6166 -1.8720 -0.0853 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6807 -2.3016 -1.0678 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0535 -1.9975 -0.5397 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5621 -3.1774 0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0709 -1.4894 2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5183 -2.4230 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6736 -0.7713 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0189 -0.2954 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5383 -0.4233 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1873 0.6106 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5437 -0.0462 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -0.3952 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 1.9392 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 -1.0953 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -1.9949 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 3.8165 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4920 -1.0014 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2208 -0.0494 3.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6845 -1.6628 2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5692 -1.9501 4.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9050 -2.4704 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1314 -0.3424 4.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5360 -1.7135 3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0217 1.4489 2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7728 1.1527 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2546 -0.4620 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8883 1.0458 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4440 -2.2202 -2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4568 -3.2756 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3145 -2.8654 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3185 -2.5291 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2137 -1.3449 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7797 -1.3103 -4.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7888 0.5885 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0411 0.2017 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2596 1.1460 -3.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7872 2.5845 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7371 3.4384 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 4.0196 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 1.8725 -2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7169 2.1768 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7805 3.4866 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9515 2.8355 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2371 3.5484 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6376 -1.9959 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6112 -2.6115 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5834 -1.7695 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5308 -3.3691 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7421 -1.7530 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5498 -3.2173 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 22 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 6 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 8 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 4 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 2 1 0 0 0 0 46 6 1 0 0 0 0 14 9 1 0 0 0 0 42 18 1 0 0 0 0 20 12 1 0 0 0 0 39 22 1 0 0 0 0 31 24 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 2 55 1 6 0 0 0 4 56 1 1 0 0 0 6 57 1 1 0 0 0 7 58 1 0 0 0 0 7 59 1 0 0 0 0 8 60 1 1 0 0 0 10 61 1 0 0 0 0 11 62 1 0 0 0 0 15 63 1 0 0 0 0 24 64 1 6 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 1 0 0 0 28 70 1 0 0 0 0 29 71 1 1 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 40 83 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 0 0 0 0 44 86 1 1 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 46 90 1 6 0 0 0 47 91 1 0 0 0 0 48 92 1 0 0 0 0 48 93 1 0 0 0 0 49 94 1 0 0 0 0 49 95 1 0 0 0 0 50 96 1 6 0 0 0 51 97 1 0 0 0 0 M END > <DATABASE_ID> NP0021132 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C2([H])[H])C1([H])[H])[C@]1(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C2([H])[H])C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]1(O[H])C([H])=C3[H] > <INCHI_IDENTIFIER> InChI=1S/C37H46O14/c1-16-22(38)7-9-27(48-16)50-25-13-24(47-18(3)31(25)41)19-5-6-20-29(32(19)42)33(43)21-11-12-36(46)15-35(4,45)14-26(40)37(36,30(21)34(20)44)51-28-10-8-23(39)17(2)49-28/h5-6,11-12,16-18,22-25,27-28,31,38-39,41-42,45-46H,7-10,13-15H2,1-4H3/t16-,17-,18+,22-,23-,24+,25+,27-,28-,31+,35-,36-,37+/m0/s1 > <INCHI_KEY> NXMILGRUJOPZOM-SPOSRZSFSA-N > <FORMULA> C37H46O14 > <MOLECULAR_WEIGHT> 714.761 > <EXACT_MASS> 714.288756161 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 97 > <JCHEM_AVERAGE_POLARIZABILITY> 73.81857442209748 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R,4aR,12bR)-3,4a,8-trihydroxy-9-[(2R,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-12b-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione > <ALOGPS_LOGP> 1.63 > <JCHEM_LOGP> 0.9042181229999982 > <ALOGPS_LOGS> -3.56 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.676770036371668 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.78986858059743 > <JCHEM_PKA_STRONGEST_BASIC> -2.904569079875537 > <JCHEM_POLAR_SURFACE_AREA> 218.73999999999995 > <JCHEM_REFRACTIVITY> 178.89670000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.96e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R,4aR,12bR)-3,4a,8-trihydroxy-9-[(2R,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-12b-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-3-methyl-2,4-dihydrotetraphene-1,7,12-trione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021132 (OM-4842)RDKit 3D 97103 0 0 0 0 0 0 0 0999 V2000 10.0657 -1.4118 1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0495 -0.8538 0.4467 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0439 0.0528 0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7752 -0.4627 0.3800 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8443 0.3482 -0.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 0.9272 0.6355 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5579 0.3889 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 1.4720 0.3624 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1948 0.9017 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 -0.4226 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -0.9419 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 -0.1364 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 1.2170 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 1.7232 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 3.0251 0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4091 2.0259 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 3.2511 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7514 1.4657 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 0.1772 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 -0.6983 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 -1.9234 -0.9607 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2804 -0.3251 -0.6061 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6682 0.0552 0.6522 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8271 -0.3249 1.2015 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4764 -0.9236 2.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7456 -1.5565 3.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9092 -0.6257 3.0276 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0217 -1.4034 2.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8091 0.5367 2.1107 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9875 0.5552 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6092 0.7975 1.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4396 -1.7594 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0200 -2.6036 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1427 -2.2269 -2.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4082 -1.4376 -2.3416 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6264 -2.0890 -1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6117 -1.5138 -3.7429 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3546 -0.0084 -1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 0.4788 -1.6330 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2021 0.3233 -2.8618 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9566 1.9166 -1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8604 2.4028 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 2.4813 -0.5682 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0564 2.8928 -0.6524 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6776 2.5857 -1.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 2.4180 0.4891 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5043 3.0719 1.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6166 -1.8720 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6807 -2.3016 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0535 -1.9975 -0.5397 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5621 -3.1774 0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0709 -1.4894 2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5183 -2.4230 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6736 -0.7713 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0189 -0.2954 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5383 -0.4233 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1873 0.6106 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5437 -0.0462 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -0.3952 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 1.9392 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 -1.0953 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -1.9949 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 3.8165 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4920 -1.0014 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2208 -0.0494 3.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6845 -1.6628 2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5692 -1.9501 4.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9050 -2.4704 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1314 -0.3424 4.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5360 -1.7135 3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0217 1.4489 2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7728 1.1527 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2546 -0.4620 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8883 1.0458 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4440 -2.2202 -2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4568 -3.2756 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3145 -2.8654 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3185 -2.5291 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2137 -1.3449 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7797 -1.3103 -4.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7888 0.5885 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0411 0.2017 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2596 1.1460 -3.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7872 2.5845 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7371 3.4384 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 4.0196 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 1.8725 -2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7169 2.1768 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7805 3.4866 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9515 2.8355 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2371 3.5484 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6376 -1.9959 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6112 -2.6115 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5834 -1.7695 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5308 -3.3691 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7421 -1.7530 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5498 -3.2173 -0.0338 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 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 19 22 1 0 22 23 1 1 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 22 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 35 37 1 6 35 38 1 0 38 39 1 0 39 40 1 6 39 41 1 0 41 42 2 0 8 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 4 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 2 1 0 46 6 1 0 14 9 1 0 42 18 1 0 20 12 1 0 39 22 1 0 31 24 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 6 4 56 1 1 6 57 1 1 7 58 1 0 7 59 1 0 8 60 1 1 10 61 1 0 11 62 1 0 15 63 1 0 24 64 1 6 25 65 1 0 25 66 1 0 26 67 1 0 26 68 1 0 27 69 1 1 28 70 1 0 29 71 1 1 30 72 1 0 30 73 1 0 30 74 1 0 34 75 1 0 34 76 1 0 36 77 1 0 36 78 1 0 36 79 1 0 37 80 1 0 38 81 1 0 38 82 1 0 40 83 1 0 41 84 1 0 42 85 1 0 44 86 1 1 45 87 1 0 45 88 1 0 45 89 1 0 46 90 1 6 47 91 1 0 48 92 1 0 48 93 1 0 49 94 1 0 49 95 1 0 50 96 1 6 51 97 1 0 M END PDB for NP0021132 (OM-4842)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 10.066 -1.412 1.833 0.00 0.00 C+0 HETATM 2 C UNK 0 10.050 -0.854 0.447 0.00 0.00 C+0 HETATM 3 O UNK 0 9.044 0.053 0.219 0.00 0.00 O+0 HETATM 4 C UNK 0 7.775 -0.463 0.380 0.00 0.00 C+0 HETATM 5 O UNK 0 6.844 0.348 -0.264 0.00 0.00 O+0 HETATM 6 C UNK 0 5.951 0.927 0.636 0.00 0.00 C+0 HETATM 7 C UNK 0 4.558 0.389 0.301 0.00 0.00 C+0 HETATM 8 C UNK 0 3.535 1.472 0.362 0.00 0.00 C+0 HETATM 9 C UNK 0 2.195 0.902 0.080 0.00 0.00 C+0 HETATM 10 C UNK 0 2.013 -0.423 -0.208 0.00 0.00 C+0 HETATM 11 C UNK 0 0.758 -0.942 -0.469 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.353 -0.136 -0.446 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.201 1.217 -0.156 0.00 0.00 C+0 HETATM 14 C UNK 0 1.056 1.723 0.102 0.00 0.00 C+0 HETATM 15 O UNK 0 1.257 3.025 0.388 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.409 2.026 -0.155 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.339 3.251 0.092 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.751 1.466 -0.437 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.836 0.177 -0.676 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.705 -0.698 -0.714 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.751 -1.923 -0.961 0.00 0.00 O+0 HETATM 22 C UNK 0 -4.280 -0.325 -0.606 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.668 0.055 0.652 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.827 -0.325 1.202 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.476 -0.924 2.597 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.746 -1.557 3.061 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.909 -0.626 3.028 0.00 0.00 C+0 HETATM 28 O UNK 0 -9.022 -1.403 2.627 0.00 0.00 O+0 HETATM 29 C UNK 0 -7.809 0.537 2.111 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.988 0.555 1.128 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.609 0.798 1.530 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.440 -1.759 -0.861 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.020 -2.604 -0.099 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.143 -2.227 -2.093 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.408 -1.438 -2.342 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.626 -2.089 -1.731 0.00 0.00 C+0 HETATM 37 O UNK 0 -6.612 -1.514 -3.743 0.00 0.00 O+0 HETATM 38 C UNK 0 -6.355 -0.008 -1.916 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.988 0.479 -1.633 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.202 0.323 -2.862 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.957 1.917 -1.306 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.860 2.403 -0.737 0.00 0.00 C+0 HETATM 43 O UNK 0 3.750 2.481 -0.568 0.00 0.00 O+0 HETATM 44 C UNK 0 5.056 2.893 -0.652 0.00 0.00 C+0 HETATM 45 C UNK 0 5.678 2.586 -1.995 0.00 0.00 C+0 HETATM 46 C UNK 0 5.923 2.418 0.489 0.00 0.00 C+0 HETATM 47 O UNK 0 5.504 3.072 1.650 0.00 0.00 O+0 HETATM 48 C UNK 0 7.617 -1.872 -0.085 0.00 0.00 C+0 HETATM 49 C UNK 0 8.681 -2.302 -1.068 0.00 0.00 C+0 HETATM 50 C UNK 0 10.053 -1.998 -0.540 0.00 0.00 C+0 HETATM 51 O UNK 0 10.562 -3.177 0.023 0.00 0.00 O+0 HETATM 52 H UNK 0 9.071 -1.489 2.296 0.00 0.00 H+0 HETATM 53 H UNK 0 10.518 -2.423 1.888 0.00 0.00 H+0 HETATM 54 H UNK 0 10.674 -0.771 2.535 0.00 0.00 H+0 HETATM 55 H UNK 0 11.019 -0.295 0.311 0.00 0.00 H+0 HETATM 56 H UNK 0 7.538 -0.423 1.474 0.00 0.00 H+0 HETATM 57 H UNK 0 6.187 0.611 1.650 0.00 0.00 H+0 HETATM 58 H UNK 0 4.544 -0.046 -0.713 0.00 0.00 H+0 HETATM 59 H UNK 0 4.278 -0.395 1.035 0.00 0.00 H+0 HETATM 60 H UNK 0 3.479 1.939 1.388 0.00 0.00 H+0 HETATM 61 H UNK 0 2.886 -1.095 -0.236 0.00 0.00 H+0 HETATM 62 H UNK 0 0.663 -1.995 -0.691 0.00 0.00 H+0 HETATM 63 H UNK 0 0.711 3.817 0.479 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.492 -1.001 0.675 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.221 -0.049 3.221 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.684 -1.663 2.512 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.569 -1.950 4.083 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.905 -2.470 2.430 0.00 0.00 H+0 HETATM 69 H UNK 0 -8.131 -0.342 4.095 0.00 0.00 H+0 HETATM 70 H UNK 0 -9.536 -1.714 3.392 0.00 0.00 H+0 HETATM 71 H UNK 0 -8.022 1.449 2.766 0.00 0.00 H+0 HETATM 72 H UNK 0 -8.773 1.153 0.223 0.00 0.00 H+0 HETATM 73 H UNK 0 -9.255 -0.462 0.800 0.00 0.00 H+0 HETATM 74 H UNK 0 -9.888 1.046 1.592 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.444 -2.220 -2.953 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.457 -3.276 -1.934 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.314 -2.865 -0.978 0.00 0.00 H+0 HETATM 78 H UNK 0 -8.319 -2.529 -2.484 0.00 0.00 H+0 HETATM 79 H UNK 0 -8.214 -1.345 -1.157 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.780 -1.310 -4.202 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.789 0.589 -2.803 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.041 0.202 -1.113 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.260 1.146 -3.377 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.787 2.584 -1.510 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.737 3.438 -0.484 0.00 0.00 H+0 HETATM 86 H UNK 0 5.040 4.020 -0.569 0.00 0.00 H+0 HETATM 87 H UNK 0 5.035 1.873 -2.545 0.00 0.00 H+0 HETATM 88 H UNK 0 6.717 2.177 -1.872 0.00 0.00 H+0 HETATM 89 H UNK 0 5.781 3.487 -2.632 0.00 0.00 H+0 HETATM 90 H UNK 0 6.952 2.836 0.277 0.00 0.00 H+0 HETATM 91 H UNK 0 6.237 3.548 2.114 0.00 0.00 H+0 HETATM 92 H UNK 0 6.638 -1.996 -0.603 0.00 0.00 H+0 HETATM 93 H UNK 0 7.611 -2.611 0.743 0.00 0.00 H+0 HETATM 94 H UNK 0 8.583 -1.770 -2.042 0.00 0.00 H+0 HETATM 95 H UNK 0 8.531 -3.369 -1.274 0.00 0.00 H+0 HETATM 96 H UNK 0 10.742 -1.753 -1.387 0.00 0.00 H+0 HETATM 97 H UNK 0 11.550 -3.217 -0.034 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 1 3 50 55 CONECT 3 2 4 CONECT 4 3 5 48 56 CONECT 5 4 6 CONECT 6 5 7 46 57 CONECT 7 6 8 58 59 CONECT 8 7 9 43 60 CONECT 9 8 10 14 CONECT 10 9 11 61 CONECT 11 10 12 62 CONECT 12 11 13 20 CONECT 13 12 14 16 CONECT 14 13 15 9 CONECT 15 14 63 CONECT 16 13 17 18 CONECT 17 16 CONECT 18 16 19 42 CONECT 19 18 20 22 CONECT 20 19 21 12 CONECT 21 20 CONECT 22 19 23 32 39 CONECT 23 22 24 CONECT 24 23 25 31 64 CONECT 25 24 26 65 66 CONECT 26 25 27 67 68 CONECT 27 26 28 29 69 CONECT 28 27 70 CONECT 29 27 30 31 71 CONECT 30 29 72 73 74 CONECT 31 29 24 CONECT 32 22 33 34 CONECT 33 32 CONECT 34 32 35 75 76 CONECT 35 34 36 37 38 CONECT 36 35 77 78 79 CONECT 37 35 80 CONECT 38 35 39 81 82 CONECT 39 38 40 41 22 CONECT 40 39 83 CONECT 41 39 42 84 CONECT 42 41 18 85 CONECT 43 8 44 CONECT 44 43 45 46 86 CONECT 45 44 87 88 89 CONECT 46 44 47 6 90 CONECT 47 46 91 CONECT 48 4 49 92 93 CONECT 49 48 50 94 95 CONECT 50 49 51 2 96 CONECT 51 50 97 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 2 CONECT 56 4 CONECT 57 6 CONECT 58 7 CONECT 59 7 CONECT 60 8 CONECT 61 10 CONECT 62 11 CONECT 63 15 CONECT 64 24 CONECT 65 25 CONECT 66 25 CONECT 67 26 CONECT 68 26 CONECT 69 27 CONECT 70 28 CONECT 71 29 CONECT 72 30 CONECT 73 30 CONECT 74 30 CONECT 75 34 CONECT 76 34 CONECT 77 36 CONECT 78 36 CONECT 79 36 CONECT 80 37 CONECT 81 38 CONECT 82 38 CONECT 83 40 CONECT 84 41 CONECT 85 42 CONECT 86 44 CONECT 87 45 CONECT 88 45 CONECT 89 45 CONECT 90 46 CONECT 91 47 CONECT 92 48 CONECT 93 48 CONECT 94 49 CONECT 95 49 CONECT 96 50 CONECT 97 51 MASTER 0 0 0 0 0 0 0 0 97 0 206 0 END SMILES for NP0021132 (OM-4842)[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C2([H])[H])C1([H])[H])[C@]1(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C2([H])[H])C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]1(O[H])C([H])=C3[H] INCHI for NP0021132 (OM-4842)InChI=1S/C37H46O14/c1-16-22(38)7-9-27(48-16)50-25-13-24(47-18(3)31(25)41)19-5-6-20-29(32(19)42)33(43)21-11-12-36(46)15-35(4,45)14-26(40)37(36,30(21)34(20)44)51-28-10-8-23(39)17(2)49-28/h5-6,11-12,16-18,22-25,27-28,31,38-39,41-42,45-46H,7-10,13-15H2,1-4H3/t16-,17-,18+,22-,23-,24+,25+,27-,28-,31+,35-,36-,37+/m0/s1 3D Structure for NP0021132 (OM-4842) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C37H46O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 714.7610 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 714.28876 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R,4aR,12bR)-3,4a,8-trihydroxy-9-[(2R,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-12b-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R,4aR,12bR)-3,4a,8-trihydroxy-9-[(2R,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-12b-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-3-methyl-2,4-dihydrotetraphene-1,7,12-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)C1=C(O)C2=C(C=C1)C(=O)C1=C(C=C[C@]3(O)C[C@@](C)(O)CC(=O)[C@@]13O[C@H]1CC[C@H](O)[C@H](C)O1)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H46O14/c1-16-22(38)7-9-27(48-16)50-25-13-24(47-18(3)31(25)41)19-5-6-20-29(32(19)42)33(43)21-11-12-36(46)15-35(4,45)14-26(40)37(36,30(21)34(20)44)51-28-10-8-23(39)17(2)49-28/h5-6,11-12,16-18,22-25,27-28,31,38-39,41-42,45-46H,7-10,13-15H2,1-4H3/t16-,17-,18+,22-,23-,24+,25+,27-,28-,31+,35-,36-,37+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NXMILGRUJOPZOM-SPOSRZSFSA-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 | NPA020785 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 59701004 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139588971 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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