Showing NP-Card for rel-(5aS,10bS)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+ (NP0037662)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 20:32:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:09:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0037662 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | rel-(5aS,10bS)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | rel-(5aS,10bS)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+ is found in Kaempferia parviflora. It was first documented in 2008 (Azuma, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0037662 (rel-(5aS,10bS)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)Mrv1652306202122323D 76 81 0 0 0 0 999 V2000 4.0922 -6.5545 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 -5.9243 -1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 -4.7988 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 -4.2245 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 -3.0833 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -2.4877 -2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1052 -3.0481 -3.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 -4.2014 -2.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 -4.7546 -4.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 -1.2322 -1.9311 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6043 -1.2514 -2.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 -1.0471 -3.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 -0.7347 -4.8277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 -1.1407 -4.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 -1.4327 -3.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5011 -1.5165 -3.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9482 -1.6161 -2.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 -1.5067 -1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 -1.6419 -0.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 -1.2337 -0.4598 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4422 0.0123 0.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 0.3163 1.2531 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4522 1.1584 0.7101 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 1.6800 1.6831 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4001 2.5409 0.9317 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7088 3.4605 0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 3.1460 -1.3160 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0169 3.8062 -1.7982 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 3.6976 -3.2149 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6201 2.2847 -3.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 4.2802 -3.9681 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9523 5.6950 -3.7118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 3.6503 -3.5242 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5629 2.3162 -4.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 3.6390 -1.9992 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4389 2.7944 -1.6484 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 2.4966 2.7490 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5236 2.9249 3.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 1.6354 3.3865 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2176 2.4378 4.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 1.0390 2.3297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3030 0.1552 3.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0238 -2.2995 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -2.4564 1.4371 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 -5.8858 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 -6.9094 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7283 -7.4266 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -4.6246 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 -2.6098 -4.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -5.5374 -3.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.3401 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2647 -0.4996 -5.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4724 -0.9846 -5.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0969 -1.7473 -3.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7227 -1.8276 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 -0.5896 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9079 0.8494 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 1.9006 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0149 3.1177 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 2.0597 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0818 4.3443 -3.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8524 1.5446 -3.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8360 2.2335 -4.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5164 1.9762 -3.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1484 4.1501 -5.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 5.8420 -2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 4.2151 -3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 1.9400 -3.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 4.6505 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 2.5182 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 3.3944 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 3.3043 4.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 0.8396 3.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 1.8930 4.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 1.8275 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -0.5763 2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 43 20 1 0 0 0 0 33 34 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 31 33 1 0 0 0 0 7 8 1 0 0 0 0 15 14 2 0 0 0 0 8 3 2 0 0 0 0 33 35 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 14 12 1 0 0 0 0 15 16 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 0 0 0 0 35 27 1 0 0 0 0 43 44 2 0 0 0 0 18 17 2 0 0 0 0 3 2 1 0 0 0 0 17 15 1 0 0 0 0 8 9 1 0 0 0 0 18 11 1 0 0 0 0 2 1 1 0 0 0 0 27 28 1 0 0 0 0 20 21 1 1 0 0 0 28 29 1 0 0 0 0 10 51 1 6 0 0 0 29 31 1 0 0 0 0 11 10 1 0 0 0 0 20 19 1 0 0 0 0 19 18 1 0 0 0 0 20 10 1 0 0 0 0 27 26 1 0 0 0 0 10 6 1 0 0 0 0 5 43 1 0 0 0 0 37 39 1 0 0 0 0 39 41 1 0 0 0 0 41 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 37 1 0 0 0 0 22 21 1 0 0 0 0 41 42 1 0 0 0 0 39 40 1 0 0 0 0 25 26 1 0 0 0 0 31 32 1 0 0 0 0 29 30 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 24 25 1 0 0 0 0 36 70 1 0 0 0 0 32 66 1 0 0 0 0 31 65 1 6 0 0 0 27 60 1 1 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 29 61 1 6 0 0 0 35 69 1 1 0 0 0 33 67 1 6 0 0 0 34 68 1 0 0 0 0 14 53 1 0 0 0 0 17 55 1 0 0 0 0 7 49 1 0 0 0 0 4 48 1 0 0 0 0 16 54 1 0 0 0 0 13 52 1 0 0 0 0 9 50 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 38 72 1 0 0 0 0 37 71 1 6 0 0 0 22 56 1 1 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 24 57 1 1 0 0 0 41 75 1 6 0 0 0 42 76 1 0 0 0 0 39 73 1 1 0 0 0 40 74 1 0 0 0 0 M END 3D MOL for NP0037662 (rel-(5aS,10bS)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)RDKit 3D 76 81 0 0 0 0 0 0 0 0999 V2000 4.0922 -6.5545 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 -5.9243 -1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 -4.7988 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 -4.2245 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 -3.0833 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -2.4877 -2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1052 -3.0481 -3.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 -4.2014 -2.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 -4.7546 -4.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 -1.2322 -1.9311 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6043 -1.2514 -2.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 -1.0471 -3.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 -0.7347 -4.8277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 -1.1407 -4.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 -1.4327 -3.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5011 -1.5165 -3.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9482 -1.6161 -2.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 -1.5067 -1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 -1.6419 -0.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 -1.2337 -0.4598 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4422 0.0123 0.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 0.3163 1.2531 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4522 1.1584 0.7101 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 1.6800 1.6831 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4001 2.5409 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 3.4605 0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 3.1460 -1.3160 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0169 3.8062 -1.7982 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 3.6976 -3.2149 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6201 2.2847 -3.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 4.2802 -3.9681 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9523 5.6950 -3.7118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 3.6503 -3.5242 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5629 2.3162 -4.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 3.6390 -1.9992 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4389 2.7944 -1.6484 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 2.4966 2.7490 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5236 2.9249 3.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 1.6354 3.3865 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2176 2.4378 4.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 1.0390 2.3297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3030 0.1552 3.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0238 -2.2995 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -2.4564 1.4371 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 -5.8858 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 -6.9094 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7283 -7.4266 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -4.6246 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 -2.6098 -4.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -5.5374 -3.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.3401 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2647 -0.4996 -5.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4724 -0.9846 -5.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0969 -1.7473 -3.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7227 -1.8276 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 -0.5896 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9079 0.8494 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 1.9006 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0149 3.1177 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 2.0597 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0818 4.3443 -3.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8524 1.5446 -3.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8360 2.2335 -4.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5164 1.9762 -3.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1484 4.1501 -5.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 5.8420 -2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 4.2151 -3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 1.9400 -3.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 4.6505 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 2.5182 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 3.3944 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 3.3043 4.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 0.8396 3.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 1.8930 4.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 1.8275 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -0.5763 2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 43 20 1 0 33 34 1 0 5 6 1 0 6 7 2 0 31 33 1 0 7 8 1 0 15 14 2 0 8 3 2 0 33 35 1 0 3 4 1 0 4 5 2 0 14 12 1 0 15 16 1 0 12 11 2 0 12 13 1 0 35 27 1 0 43 44 2 0 18 17 2 0 3 2 1 0 17 15 1 0 8 9 1 0 18 11 1 0 2 1 1 0 27 28 1 0 20 21 1 1 28 29 1 0 10 51 1 6 29 31 1 0 11 10 1 0 20 19 1 0 19 18 1 0 20 10 1 0 27 26 1 0 10 6 1 0 5 43 1 0 37 39 1 0 39 41 1 0 41 22 1 0 22 23 1 0 23 24 1 0 24 37 1 0 22 21 1 0 41 42 1 0 39 40 1 0 25 26 1 0 31 32 1 0 29 30 1 0 35 36 1 0 37 38 1 0 24 25 1 0 36 70 1 0 32 66 1 0 31 65 1 6 27 60 1 1 30 62 1 0 30 63 1 0 30 64 1 0 29 61 1 6 35 69 1 1 33 67 1 6 34 68 1 0 14 53 1 0 17 55 1 0 7 49 1 0 4 48 1 0 16 54 1 0 13 52 1 0 9 50 1 0 1 45 1 0 1 46 1 0 1 47 1 0 38 72 1 0 37 71 1 6 22 56 1 1 25 58 1 0 25 59 1 0 24 57 1 1 41 75 1 6 42 76 1 0 39 73 1 1 40 74 1 0 M END 3D SDF for NP0037662 (rel-(5aS,10bS)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)Mrv1652306202122323D 76 81 0 0 0 0 999 V2000 4.0922 -6.5545 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 -5.9243 -1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 -4.7988 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 -4.2245 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 -3.0833 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -2.4877 -2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1052 -3.0481 -3.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 -4.2014 -2.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 -4.7546 -4.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 -1.2322 -1.9311 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6043 -1.2514 -2.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 -1.0471 -3.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 -0.7347 -4.8277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 -1.1407 -4.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 -1.4327 -3.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5011 -1.5165 -3.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9482 -1.6161 -2.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 -1.5067 -1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 -1.6419 -0.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 -1.2337 -0.4598 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4422 0.0123 0.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 0.3163 1.2531 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4522 1.1584 0.7101 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 1.6800 1.6831 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4001 2.5409 0.9317 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7088 3.4605 0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 3.1460 -1.3160 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0169 3.8062 -1.7982 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 3.6976 -3.2149 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6201 2.2847 -3.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 4.2802 -3.9681 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9523 5.6950 -3.7118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 3.6503 -3.5242 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5629 2.3162 -4.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 3.6390 -1.9992 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4389 2.7944 -1.6484 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 2.4966 2.7490 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5236 2.9249 3.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 1.6354 3.3865 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2176 2.4378 4.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 1.0390 2.3297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3030 0.1552 3.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0238 -2.2995 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -2.4564 1.4371 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 -5.8858 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 -6.9094 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7283 -7.4266 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -4.6246 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 -2.6098 -4.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -5.5374 -3.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.3401 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2647 -0.4996 -5.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4724 -0.9846 -5.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0969 -1.7473 -3.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7227 -1.8276 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 -0.5896 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9079 0.8494 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 1.9006 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0149 3.1177 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 2.0597 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0818 4.3443 -3.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8524 1.5446 -3.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8360 2.2335 -4.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5164 1.9762 -3.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1484 4.1501 -5.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 5.8420 -2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 4.2151 -3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 1.9400 -3.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 4.6505 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 2.5182 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 3.3944 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 3.3043 4.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 0.8396 3.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 1.8930 4.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 1.8275 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -0.5763 2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 43 20 1 0 0 0 0 33 34 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 31 33 1 0 0 0 0 7 8 1 0 0 0 0 15 14 2 0 0 0 0 8 3 2 0 0 0 0 33 35 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 14 12 1 0 0 0 0 15 16 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 0 0 0 0 35 27 1 0 0 0 0 43 44 2 0 0 0 0 18 17 2 0 0 0 0 3 2 1 0 0 0 0 17 15 1 0 0 0 0 8 9 1 0 0 0 0 18 11 1 0 0 0 0 2 1 1 0 0 0 0 27 28 1 0 0 0 0 20 21 1 1 0 0 0 28 29 1 0 0 0 0 10 51 1 6 0 0 0 29 31 1 0 0 0 0 11 10 1 0 0 0 0 20 19 1 0 0 0 0 19 18 1 0 0 0 0 20 10 1 0 0 0 0 27 26 1 0 0 0 0 10 6 1 0 0 0 0 5 43 1 0 0 0 0 37 39 1 0 0 0 0 39 41 1 0 0 0 0 41 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 37 1 0 0 0 0 22 21 1 0 0 0 0 41 42 1 0 0 0 0 39 40 1 0 0 0 0 25 26 1 0 0 0 0 31 32 1 0 0 0 0 29 30 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 24 25 1 0 0 0 0 36 70 1 0 0 0 0 32 66 1 0 0 0 0 31 65 1 6 0 0 0 27 60 1 1 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 29 61 1 6 0 0 0 35 69 1 1 0 0 0 33 67 1 6 0 0 0 34 68 1 0 0 0 0 14 53 1 0 0 0 0 17 55 1 0 0 0 0 7 49 1 0 0 0 0 4 48 1 0 0 0 0 16 54 1 0 0 0 0 13 52 1 0 0 0 0 9 50 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 38 72 1 0 0 0 0 37 71 1 6 0 0 0 22 56 1 1 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 24 57 1 1 0 0 0 41 75 1 6 0 0 0 42 76 1 0 0 0 0 39 73 1 1 0 0 0 40 74 1 0 0 0 0 M END > <DATABASE_ID> NP0037662 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C(O[H])=C2C(O[C@@]3(O[C@]4([H])O[C@]([H])(C([H])([H])O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]5([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(=O)C4=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C4[C@@]23[H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C28H32O16/c1-8-19(32)21(34)23(36)26(41-8)40-7-16-20(33)22(35)24(37)27(42-16)44-28-18(17-13(31)3-9(29)4-15(17)43-28)10-5-12(30)14(39-2)6-11(10)25(28)38/h3-6,8,16,18-24,26-27,29-37H,7H2,1-2H3/t8-,16-,18+,19-,20-,21+,22+,23+,24-,26+,27+,28+/m1/s1 > <INCHI_KEY> DXOKOFWCEQXYQM-QUNYYMQQSA-N > <FORMULA> C28H32O16 > <MOLECULAR_WEIGHT> 624.548 > <EXACT_MASS> 624.16903495 > <JCHEM_ACCEPTOR_COUNT> 16 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 59.27069548810013 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,9S)-3,5,14-trihydroxy-13-methoxy-9-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-8-oxatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2,4,6,11,13,15-hexaen-10-one > <ALOGPS_LOGP> -0.14 > <JCHEM_LOGP> -0.8898014276666668 > <ALOGPS_LOGS> -1.95 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.01701747044317 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.927670698212799 > <JCHEM_PKA_STRONGEST_BASIC> -3.6486709056009383 > <JCHEM_POLAR_SURFACE_AREA> 254.51999999999995 > <JCHEM_REFRACTIVITY> 141.27280000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.01e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,9S)-3,5,14-trihydroxy-13-methoxy-9-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-8-oxatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2,4,6,11,13,15-hexaen-10-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0037662 (rel-(5aS,10bS)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)RDKit 3D 76 81 0 0 0 0 0 0 0 0999 V2000 4.0922 -6.5545 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 -5.9243 -1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 -4.7988 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 -4.2245 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 -3.0833 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -2.4877 -2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1052 -3.0481 -3.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 -4.2014 -2.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 -4.7546 -4.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 -1.2322 -1.9311 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6043 -1.2514 -2.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 -1.0471 -3.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 -0.7347 -4.8277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 -1.1407 -4.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 -1.4327 -3.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5011 -1.5165 -3.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9482 -1.6161 -2.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 -1.5067 -1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 -1.6419 -0.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 -1.2337 -0.4598 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4422 0.0123 0.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 0.3163 1.2531 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4522 1.1584 0.7101 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 1.6800 1.6831 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4001 2.5409 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 3.4605 0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 3.1460 -1.3160 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0169 3.8062 -1.7982 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 3.6976 -3.2149 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6201 2.2847 -3.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 4.2802 -3.9681 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9523 5.6950 -3.7118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 3.6503 -3.5242 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5629 2.3162 -4.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 3.6390 -1.9992 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4389 2.7944 -1.6484 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 2.4966 2.7490 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5236 2.9249 3.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 1.6354 3.3865 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2176 2.4378 4.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 1.0390 2.3297 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3030 0.1552 3.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0238 -2.2995 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1628 -2.4564 1.4371 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 -5.8858 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 -6.9094 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7283 -7.4266 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -4.6246 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 -2.6098 -4.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -5.5374 -3.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.3401 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2647 -0.4996 -5.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4724 -0.9846 -5.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0969 -1.7473 -3.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7227 -1.8276 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 -0.5896 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9079 0.8494 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 1.9006 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0149 3.1177 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 2.0597 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0818 4.3443 -3.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8524 1.5446 -3.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8360 2.2335 -4.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5164 1.9762 -3.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1484 4.1501 -5.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 5.8420 -2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 4.2151 -3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 1.9400 -3.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 4.6505 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 2.5182 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 3.3944 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 3.3043 4.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 0.8396 3.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 1.8930 4.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 1.8275 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -0.5763 2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 43 20 1 0 33 34 1 0 5 6 1 0 6 7 2 0 31 33 1 0 7 8 1 0 15 14 2 0 8 3 2 0 33 35 1 0 3 4 1 0 4 5 2 0 14 12 1 0 15 16 1 0 12 11 2 0 12 13 1 0 35 27 1 0 43 44 2 0 18 17 2 0 3 2 1 0 17 15 1 0 8 9 1 0 18 11 1 0 2 1 1 0 27 28 1 0 20 21 1 1 28 29 1 0 10 51 1 6 29 31 1 0 11 10 1 0 20 19 1 0 19 18 1 0 20 10 1 0 27 26 1 0 10 6 1 0 5 43 1 0 37 39 1 0 39 41 1 0 41 22 1 0 22 23 1 0 23 24 1 0 24 37 1 0 22 21 1 0 41 42 1 0 39 40 1 0 25 26 1 0 31 32 1 0 29 30 1 0 35 36 1 0 37 38 1 0 24 25 1 0 36 70 1 0 32 66 1 0 31 65 1 6 27 60 1 1 30 62 1 0 30 63 1 0 30 64 1 0 29 61 1 6 35 69 1 1 33 67 1 6 34 68 1 0 14 53 1 0 17 55 1 0 7 49 1 0 4 48 1 0 16 54 1 0 13 52 1 0 9 50 1 0 1 45 1 0 1 46 1 0 1 47 1 0 38 72 1 0 37 71 1 6 22 56 1 1 25 58 1 0 25 59 1 0 24 57 1 1 41 75 1 6 42 76 1 0 39 73 1 1 40 74 1 0 M END PDB for NP0037662 (rel-(5aS,10bS)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 4.092 -6.555 -0.473 0.00 0.00 C+0 HETATM 2 O UNK 0 3.856 -5.924 -1.728 0.00 0.00 O+0 HETATM 3 C UNK 0 3.072 -4.799 -1.712 0.00 0.00 C+0 HETATM 4 C UNK 0 2.488 -4.224 -0.586 0.00 0.00 C+0 HETATM 5 C UNK 0 1.722 -3.083 -0.778 0.00 0.00 C+0 HETATM 6 C UNK 0 1.520 -2.488 -2.021 0.00 0.00 C+0 HETATM 7 C UNK 0 2.105 -3.048 -3.144 0.00 0.00 C+0 HETATM 8 C UNK 0 2.871 -4.201 -2.975 0.00 0.00 C+0 HETATM 9 O UNK 0 3.446 -4.755 -4.088 0.00 0.00 O+0 HETATM 10 C UNK 0 0.697 -1.232 -1.931 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.604 -1.251 -2.641 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.890 -1.047 -3.975 0.00 0.00 C+0 HETATM 13 O UNK 0 0.122 -0.735 -4.828 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.211 -1.141 -4.412 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.225 -1.433 -3.492 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.501 -1.517 -3.970 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.948 -1.616 -2.140 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.629 -1.507 -1.744 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.216 -1.642 -0.447 0.00 0.00 O+0 HETATM 20 C UNK 0 0.170 -1.234 -0.460 0.00 0.00 C+0 HETATM 21 O UNK 0 0.442 0.012 0.177 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.442 0.316 1.253 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.452 1.158 0.710 0.00 0.00 O+0 HETATM 24 C UNK 0 -2.370 1.680 1.683 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.400 2.541 0.932 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.709 3.461 0.079 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.849 3.146 -1.316 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.017 3.806 -1.798 0.00 0.00 O+0 HETATM 29 C UNK 0 -4.220 3.698 -3.215 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.620 2.285 -3.624 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.010 4.280 -3.968 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.952 5.695 -3.712 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.687 3.650 -3.524 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.563 2.316 -4.033 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.557 3.639 -1.999 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.439 2.794 -1.648 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.625 2.497 2.749 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.524 2.925 3.778 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.535 1.635 3.386 0.00 0.00 C+0 HETATM 40 O UNK 0 0.218 2.438 4.311 0.00 0.00 O+0 HETATM 41 C UNK 0 0.389 1.039 2.330 0.00 0.00 C+0 HETATM 42 O UNK 0 1.303 0.155 3.005 0.00 0.00 O+0 HETATM 43 C UNK 0 1.024 -2.300 0.233 0.00 0.00 C+0 HETATM 44 O UNK 0 1.163 -2.456 1.437 0.00 0.00 O+0 HETATM 45 H UNK 0 4.627 -5.886 0.209 0.00 0.00 H+0 HETATM 46 H UNK 0 3.157 -6.909 -0.029 0.00 0.00 H+0 HETATM 47 H UNK 0 4.728 -7.427 -0.652 0.00 0.00 H+0 HETATM 48 H UNK 0 2.604 -4.625 0.414 0.00 0.00 H+0 HETATM 49 H UNK 0 1.984 -2.610 -4.130 0.00 0.00 H+0 HETATM 50 H UNK 0 3.933 -5.537 -3.764 0.00 0.00 H+0 HETATM 51 H UNK 0 1.294 -0.340 -2.149 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.265 -0.500 -5.690 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.472 -0.985 -5.454 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.097 -1.747 -3.238 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.723 -1.828 -1.414 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.886 -0.590 1.686 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.908 0.849 2.158 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.078 1.901 0.354 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.015 3.118 1.630 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.935 2.060 -1.443 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.082 4.344 -3.423 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.852 1.545 -3.393 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.836 2.233 -4.695 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.516 1.976 -3.075 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.148 4.150 -5.047 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.289 5.842 -2.806 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.845 4.215 -3.942 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.793 1.940 -3.555 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.324 4.651 -1.645 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.590 2.518 -0.720 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.172 3.394 2.311 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.948 3.304 4.474 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.988 0.840 3.992 0.00 0.00 H+0 HETATM 74 H UNK 0 0.999 1.893 4.540 0.00 0.00 H+0 HETATM 75 H UNK 0 1.002 1.827 1.876 0.00 0.00 H+0 HETATM 76 H UNK 0 1.531 -0.576 2.394 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 3 1 CONECT 3 8 4 2 CONECT 4 3 5 48 CONECT 5 6 4 43 CONECT 6 5 7 10 CONECT 7 6 8 49 CONECT 8 7 3 9 CONECT 9 8 50 CONECT 10 51 11 20 6 CONECT 11 12 18 10 CONECT 12 14 11 13 CONECT 13 12 52 CONECT 14 15 12 53 CONECT 15 14 16 17 CONECT 16 15 54 CONECT 17 18 15 55 CONECT 18 17 11 19 CONECT 19 20 18 CONECT 20 43 21 19 10 CONECT 21 20 22 CONECT 22 41 23 21 56 CONECT 23 22 24 CONECT 24 23 37 25 57 CONECT 25 26 24 58 59 CONECT 26 27 25 CONECT 27 35 28 26 60 CONECT 28 27 29 CONECT 29 28 31 30 61 CONECT 30 29 62 63 64 CONECT 31 33 29 32 65 CONECT 32 31 66 CONECT 33 34 31 35 67 CONECT 34 33 68 CONECT 35 33 27 36 69 CONECT 36 35 70 CONECT 37 39 24 38 71 CONECT 38 37 72 CONECT 39 37 41 40 73 CONECT 40 39 74 CONECT 41 39 22 42 75 CONECT 42 41 76 CONECT 43 20 44 5 CONECT 44 43 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 4 CONECT 49 7 CONECT 50 9 CONECT 51 10 CONECT 52 13 CONECT 53 14 CONECT 54 16 CONECT 55 17 CONECT 56 22 CONECT 57 24 CONECT 58 25 CONECT 59 25 CONECT 60 27 CONECT 61 29 CONECT 62 30 CONECT 63 30 CONECT 64 30 CONECT 65 31 CONECT 66 32 CONECT 67 33 CONECT 68 34 CONECT 69 35 CONECT 70 36 CONECT 71 37 CONECT 72 38 CONECT 73 39 CONECT 74 40 CONECT 75 41 CONECT 76 42 MASTER 0 0 0 0 0 0 0 0 76 0 162 0 END 3D PDB for NP0037662 (rel-(5aS,10bS)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)SMILES for NP0037662 (rel-(5aS,10bS)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)[H]OC1=C([H])C(O[H])=C2C(O[C@@]3(O[C@]4([H])O[C@]([H])(C([H])([H])O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]5([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(=O)C4=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C4[C@@]23[H])=C1[H] INCHI for NP0037662 (rel-(5aS,10bS)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)InChI=1S/C28H32O16/c1-8-19(32)21(34)23(36)26(41-8)40-7-16-20(33)22(35)24(37)27(42-16)44-28-18(17-13(31)3-9(29)4-15(17)43-28)10-5-12(30)14(39-2)6-11(10)25(28)38/h3-6,8,16,18-24,26-27,29-37H,7H2,1-2H3/t8-,16-,18+,19-,20-,21+,22+,23+,24-,26+,27+,28+/m1/s1 Structure for NP0037662 (rel-(5aS,10bS)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+)3D Structure for NP0037662 (rel-(5aS,10bS)-5a,10b-dihydro-1,3,5a,9-tetrahydroxy-8-methoxy-6H-benz[b]i+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H32O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 624.5480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 624.16903 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,9S)-3,5,14-trihydroxy-13-methoxy-9-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-8-oxatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2,4,6,11,13,15-hexaen-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,9S)-3,5,14-trihydroxy-13-methoxy-9-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-8-oxatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2,4,6,11,13,15-hexaen-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C(O[H])=C2C(O[C@@]3(O[C@]4([H])O[C@]([H])(C([H])([H])O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]5([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(=O)C4=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C4[C@@]23[H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H32O16/c1-8-19(32)21(34)23(36)26(41-8)40-7-16-20(33)22(35)24(37)27(42-16)44-28-18(17-13(31)3-9(29)4-15(17)43-28)10-5-12(30)14(39-2)6-11(10)25(28)38/h3-6,8,16,18-24,26-27,29-37H,7H2,1-2H3/t8-,16-,18+,19-,20-,21+,22+,23+,24-,26+,27+,28+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DXOKOFWCEQXYQM-QUNYYMQQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|