Showing NP-Card for 18Z-lyngbyaloside C (NP0009403)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 06:47:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:03:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009403 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 18Z-lyngbyaloside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 18Z-lyngbyaloside C is found in Lyngbya. It was first documented in 2010 (PMID: 20704304). Based on a literature review very few articles have been published on (1S,5S,7R,8R,11S,13R)-5-[(1E,3Z)-4-bromobuta-1,3-dien-1-yl]-1,7-dihydroxy-5,8-dimethyl-13-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-4,15-dioxabicyclo[9.3.1]Pentadecan-3-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009403 (18Z-lyngbyaloside C)Mrv1652307012120323D 84 86 0 0 0 0 999 V2000 7.5743 1.5351 2.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 1.3154 2.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0021 0.4463 1.1465 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3536 -0.8043 1.6180 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8950 -1.9637 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 -0.8579 1.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -0.2464 0.5046 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0125 -0.3308 0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -0.9477 -0.6216 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5224 -0.1185 -1.3827 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5246 -1.0513 -1.9570 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3079 -0.2258 -2.9846 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7526 -0.6440 -3.0147 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5679 0.3906 -2.2851 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5835 0.9554 -3.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2385 -0.2446 -1.0953 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6195 0.0324 -1.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 0.4359 0.1395 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9560 -0.2924 1.4148 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7150 0.7088 2.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4371 -0.5796 1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2861 0.4050 1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7109 0.1031 1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5882 1.0550 2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9394 2.8148 2.2883 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 -1.5066 1.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 -1.8637 2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 -2.6148 3.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 -1.3815 1.3818 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6395 -2.1014 0.0614 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1561 -3.4211 0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 -2.2444 -0.2560 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3198 -1.4942 -0.9503 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8178 1.2045 0.3906 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0561 1.9002 -0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 2.9521 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2951 1.1236 -0.0026 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3530 0.3516 -1.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 1.0515 -2.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1048 1.9688 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7190 2.0603 3.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0223 0.5082 2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 0.1612 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6469 -1.0792 2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3706 -2.9077 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 -2.0203 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 -1.7730 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 -0.7247 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 -1.2186 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 0.6291 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 0.3486 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -1.9160 -2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 -0.3741 -3.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 0.8318 -2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 -1.6272 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -0.7976 -4.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9424 1.2787 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3447 1.5803 -2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0674 0.1764 -3.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0009 1.6098 -3.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0568 -1.3279 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9052 -0.4323 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 1.4269 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 0.7114 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 0.5329 3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 0.6117 2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 1.7282 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8379 -1.5620 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9521 1.4228 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0783 -0.9043 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6653 0.8360 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -0.2787 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 -1.6146 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 -3.3433 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -2.7477 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 -2.9381 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6954 1.6463 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 2.5988 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 3.7466 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 3.3868 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 2.1350 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9573 0.4284 -3.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2415 1.9078 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9073 1.4686 -1.9765 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 4 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 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 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 6 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 7 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 3 1 0 0 0 0 32 9 1 0 0 0 0 33 11 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 3 43 1 6 0 0 0 4 44 1 1 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 7 48 1 6 0 0 0 9 49 1 6 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 6 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 1 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 16 61 1 1 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 34 77 1 1 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 6 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 M END 3D MOL for NP0009403 (18Z-lyngbyaloside C)RDKit 3D 84 86 0 0 0 0 0 0 0 0999 V2000 7.5743 1.5351 2.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 1.3154 2.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0021 0.4463 1.1465 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3536 -0.8043 1.6180 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8950 -1.9637 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 -0.8579 1.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -0.2464 0.5046 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0125 -0.3308 0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -0.9477 -0.6216 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5224 -0.1185 -1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5246 -1.0513 -1.9570 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3079 -0.2258 -2.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7526 -0.6440 -3.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 0.3906 -2.2851 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5835 0.9554 -3.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2385 -0.2446 -1.0953 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6195 0.0324 -1.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 0.4359 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 -0.2924 1.4148 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7150 0.7088 2.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4371 -0.5796 1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2861 0.4050 1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7109 0.1031 1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5882 1.0550 2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9394 2.8148 2.2883 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 -1.5066 1.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 -1.8637 2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 -2.6148 3.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 -1.3815 1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 -2.1014 0.0614 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1561 -3.4211 0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 -2.2444 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 -1.4942 -0.9503 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8178 1.2045 0.3906 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0561 1.9002 -0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 2.9521 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2951 1.1236 -0.0026 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3530 0.3516 -1.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 1.0515 -2.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1048 1.9688 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7190 2.0603 3.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0223 0.5082 2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 0.1612 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6469 -1.0792 2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3706 -2.9077 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 -2.0203 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 -1.7730 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 -0.7247 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 -1.2186 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 0.6291 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 0.3486 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -1.9160 -2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 -0.3741 -3.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 0.8318 -2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 -1.6272 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -0.7976 -4.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9424 1.2787 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3447 1.5803 -2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0674 0.1764 -3.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0009 1.6098 -3.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0568 -1.3279 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9052 -0.4323 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 1.4269 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 0.7114 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 0.5329 3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 0.6117 2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 1.7282 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8379 -1.5620 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9521 1.4228 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0783 -0.9043 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6653 0.8360 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -0.2787 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 -1.6146 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 -3.3433 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -2.7477 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 -2.9381 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6954 1.6463 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 2.5988 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 3.7466 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 3.3868 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 2.1350 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9573 0.4284 -3.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2415 1.9078 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9073 1.4686 -1.9765 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 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 6 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 19 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 1 30 32 1 0 30 33 1 0 7 34 1 0 34 35 1 0 35 36 1 0 34 37 1 0 37 38 1 0 38 39 1 0 37 3 1 0 32 9 1 0 33 11 1 0 1 40 1 0 1 41 1 0 1 42 1 0 3 43 1 6 4 44 1 1 5 45 1 0 5 46 1 0 5 47 1 0 7 48 1 6 9 49 1 6 10 50 1 0 10 51 1 0 11 52 1 6 12 53 1 0 12 54 1 0 13 55 1 0 13 56 1 0 14 57 1 1 15 58 1 0 15 59 1 0 15 60 1 0 16 61 1 1 17 62 1 0 18 63 1 0 18 64 1 0 20 65 1 0 20 66 1 0 20 67 1 0 21 68 1 0 22 69 1 0 23 70 1 0 24 71 1 0 29 72 1 0 29 73 1 0 31 74 1 0 32 75 1 0 32 76 1 0 34 77 1 1 36 78 1 0 36 79 1 0 36 80 1 0 37 81 1 6 39 82 1 0 39 83 1 0 39 84 1 0 M END 3D SDF for NP0009403 (18Z-lyngbyaloside C)Mrv1652307012120323D 84 86 0 0 0 0 999 V2000 7.5743 1.5351 2.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 1.3154 2.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0021 0.4463 1.1465 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3536 -0.8043 1.6180 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8950 -1.9637 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 -0.8579 1.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -0.2464 0.5046 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0125 -0.3308 0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -0.9477 -0.6216 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5224 -0.1185 -1.3827 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5246 -1.0513 -1.9570 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3079 -0.2258 -2.9846 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7526 -0.6440 -3.0147 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5679 0.3906 -2.2851 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5835 0.9554 -3.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2385 -0.2446 -1.0953 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6195 0.0324 -1.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 0.4359 0.1395 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9560 -0.2924 1.4148 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7150 0.7088 2.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4371 -0.5796 1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2861 0.4050 1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7109 0.1031 1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5882 1.0550 2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9394 2.8148 2.2883 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 -1.5066 1.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 -1.8637 2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 -2.6148 3.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 -1.3815 1.3818 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6395 -2.1014 0.0614 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1561 -3.4211 0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 -2.2444 -0.2560 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3198 -1.4942 -0.9503 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8178 1.2045 0.3906 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0561 1.9002 -0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 2.9521 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2951 1.1236 -0.0026 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3530 0.3516 -1.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 1.0515 -2.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1048 1.9688 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7190 2.0603 3.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0223 0.5082 2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 0.1612 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6469 -1.0792 2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3706 -2.9077 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 -2.0203 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 -1.7730 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 -0.7247 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 -1.2186 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 0.6291 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 0.3486 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -1.9160 -2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 -0.3741 -3.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 0.8318 -2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 -1.6272 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -0.7976 -4.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9424 1.2787 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3447 1.5803 -2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0674 0.1764 -3.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0009 1.6098 -3.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0568 -1.3279 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9052 -0.4323 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 1.4269 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 0.7114 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 0.5329 3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 0.6117 2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 1.7282 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8379 -1.5620 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9521 1.4228 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0783 -0.9043 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6653 0.8360 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -0.2787 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 -1.6146 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 -3.3433 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -2.7477 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 -2.9381 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6954 1.6463 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 2.5988 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 3.7466 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 3.3868 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 2.1350 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9573 0.4284 -3.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2415 1.9078 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9073 1.4686 -1.9765 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 4 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 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 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 6 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 7 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 3 1 0 0 0 0 32 9 1 0 0 0 0 33 11 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 3 43 1 6 0 0 0 4 44 1 1 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 7 48 1 6 0 0 0 9 49 1 6 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 6 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 1 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 16 61 1 1 0 0 0 17 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 34 77 1 1 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 6 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 M END > <DATABASE_ID> NP0009403 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])[C@](OC(=O)C([H])([H])[C@@]2(O[H])O[C@]([H])(C([H])([H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]3([H])OC([H])([H])[H])C2([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H])(C(\[H])=C(/[H])\C(\[H])=C(\[H])Br)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H45BrO10/c1-17-9-10-19-13-20(37-26-25(35-6)24(34-5)23(33-4)18(2)36-26)14-28(32,38-19)16-22(31)39-27(3,15-21(17)30)11-7-8-12-29/h7-8,11-12,17-21,23-26,30,32H,9-10,13-16H2,1-6H3/b11-7+,12-8-/t17-,18+,19+,20-,21-,23+,24-,25-,26+,27-,28+/m1/s1 > <INCHI_KEY> DFEWAMGJQBKMLJ-SLRCPGGASA-N > <FORMULA> C28H45BrO10 > <MOLECULAR_WEIGHT> 621.562 > <EXACT_MASS> 620.219611 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 84 > <JCHEM_AVERAGE_POLARIZABILITY> 62.23137722701935 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,5S,7R,8R,11S,13R)-5-[(1E,3Z)-4-bromobuta-1,3-dien-1-yl]-1,7-dihydroxy-5,8-dimethyl-13-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-4,15-dioxabicyclo[9.3.1]pentadecan-3-one > <ALOGPS_LOGP> 3.26 > <JCHEM_LOGP> 3.374824906666666 > <ALOGPS_LOGS> -4.37 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.85460905788166 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.706947566349326 > <JCHEM_PKA_STRONGEST_BASIC> -2.862529371179223 > <JCHEM_POLAR_SURFACE_AREA> 122.14000000000001 > <JCHEM_REFRACTIVITY> 146.658 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.64e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,5S,7R,8R,11S,13R)-5-[(1E,3Z)-4-bromobuta-1,3-dien-1-yl]-1,7-dihydroxy-5,8-dimethyl-13-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-4,15-dioxabicyclo[9.3.1]pentadecan-3-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009403 (18Z-lyngbyaloside C)RDKit 3D 84 86 0 0 0 0 0 0 0 0999 V2000 7.5743 1.5351 2.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 1.3154 2.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0021 0.4463 1.1465 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3536 -0.8043 1.6180 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8950 -1.9637 0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 -0.8579 1.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -0.2464 0.5046 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0125 -0.3308 0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -0.9477 -0.6216 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5224 -0.1185 -1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5246 -1.0513 -1.9570 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3079 -0.2258 -2.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7526 -0.6440 -3.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 0.3906 -2.2851 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5835 0.9554 -3.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2385 -0.2446 -1.0953 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6195 0.0324 -1.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 0.4359 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 -0.2924 1.4148 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7150 0.7088 2.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4371 -0.5796 1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2861 0.4050 1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7109 0.1031 1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5882 1.0550 2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9394 2.8148 2.2883 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 -1.5066 1.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 -1.8637 2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 -2.6148 3.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 -1.3815 1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 -2.1014 0.0614 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1561 -3.4211 0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 -2.2444 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 -1.4942 -0.9503 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8178 1.2045 0.3906 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0561 1.9002 -0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 2.9521 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2951 1.1236 -0.0026 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3530 0.3516 -1.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 1.0515 -2.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1048 1.9688 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7190 2.0603 3.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0223 0.5082 2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 0.1612 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6469 -1.0792 2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3706 -2.9077 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 -2.0203 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 -1.7730 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 -0.7247 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 -1.2186 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 0.6291 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 0.3486 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -1.9160 -2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 -0.3741 -3.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 0.8318 -2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 -1.6272 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -0.7976 -4.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9424 1.2787 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3447 1.5803 -2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0674 0.1764 -3.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0009 1.6098 -3.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0568 -1.3279 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9052 -0.4323 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 1.4269 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 0.7114 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 0.5329 3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 0.6117 2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 1.7282 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8379 -1.5620 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9521 1.4228 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0783 -0.9043 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6653 0.8360 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -0.2787 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 -1.6146 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 -3.3433 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -2.7477 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 -2.9381 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6954 1.6463 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 2.5988 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 3.7466 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 3.3868 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 2.1350 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9573 0.4284 -3.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2415 1.9078 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9073 1.4686 -1.9765 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 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 6 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 19 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 1 30 32 1 0 30 33 1 0 7 34 1 0 34 35 1 0 35 36 1 0 34 37 1 0 37 38 1 0 38 39 1 0 37 3 1 0 32 9 1 0 33 11 1 0 1 40 1 0 1 41 1 0 1 42 1 0 3 43 1 6 4 44 1 1 5 45 1 0 5 46 1 0 5 47 1 0 7 48 1 6 9 49 1 6 10 50 1 0 10 51 1 0 11 52 1 6 12 53 1 0 12 54 1 0 13 55 1 0 13 56 1 0 14 57 1 1 15 58 1 0 15 59 1 0 15 60 1 0 16 61 1 1 17 62 1 0 18 63 1 0 18 64 1 0 20 65 1 0 20 66 1 0 20 67 1 0 21 68 1 0 22 69 1 0 23 70 1 0 24 71 1 0 29 72 1 0 29 73 1 0 31 74 1 0 32 75 1 0 32 76 1 0 34 77 1 1 36 78 1 0 36 79 1 0 36 80 1 0 37 81 1 6 39 82 1 0 39 83 1 0 39 84 1 0 M END PDB for NP0009403 (18Z-lyngbyaloside C)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 7.574 1.535 2.455 0.00 0.00 C+0 HETATM 2 O UNK 0 6.223 1.315 2.208 0.00 0.00 O+0 HETATM 3 C UNK 0 6.002 0.446 1.147 0.00 0.00 C+0 HETATM 4 C UNK 0 5.354 -0.804 1.618 0.00 0.00 C+0 HETATM 5 C UNK 0 5.895 -1.964 0.769 0.00 0.00 C+0 HETATM 6 O UNK 0 3.997 -0.858 1.557 0.00 0.00 O+0 HETATM 7 C UNK 0 3.380 -0.246 0.505 0.00 0.00 C+0 HETATM 8 O UNK 0 2.013 -0.331 0.509 0.00 0.00 O+0 HETATM 9 C UNK 0 1.498 -0.948 -0.622 0.00 0.00 C+0 HETATM 10 C UNK 0 0.522 -0.119 -1.383 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.525 -1.051 -1.957 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.308 -0.226 -2.985 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.753 -0.644 -3.015 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.568 0.391 -2.285 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.583 0.955 -3.283 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.239 -0.245 -1.095 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.620 0.032 -1.224 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.695 0.436 0.140 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.956 -0.292 1.415 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.715 0.709 2.543 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.437 -0.580 1.484 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.286 0.405 1.727 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.711 0.103 1.790 0.00 0.00 C+0 HETATM 24 C UNK 0 -8.588 1.055 2.030 0.00 0.00 C+0 HETATM 25 Br UNK 0 -7.939 2.815 2.288 0.00 0.00 Br+0 HETATM 26 O UNK 0 -3.323 -1.507 1.582 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.110 -1.864 2.041 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.977 -2.615 3.038 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.874 -1.381 1.382 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.640 -2.101 0.061 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.156 -3.421 0.205 0.00 0.00 O+0 HETATM 32 C UNK 0 0.812 -2.244 -0.256 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.320 -1.494 -0.950 0.00 0.00 O+0 HETATM 34 C UNK 0 3.818 1.204 0.391 0.00 0.00 C+0 HETATM 35 O UNK 0 3.056 1.900 -0.504 0.00 0.00 O+0 HETATM 36 C UNK 0 2.346 2.952 0.067 0.00 0.00 C+0 HETATM 37 C UNK 0 5.295 1.124 -0.003 0.00 0.00 C+0 HETATM 38 O UNK 0 5.353 0.352 -1.159 0.00 0.00 O+0 HETATM 39 C UNK 0 5.921 1.052 -2.221 0.00 0.00 C+0 HETATM 40 H UNK 0 8.105 1.969 1.604 0.00 0.00 H+0 HETATM 41 H UNK 0 7.719 2.060 3.409 0.00 0.00 H+0 HETATM 42 H UNK 0 8.022 0.508 2.603 0.00 0.00 H+0 HETATM 43 H UNK 0 7.033 0.161 0.781 0.00 0.00 H+0 HETATM 44 H UNK 0 5.647 -1.079 2.662 0.00 0.00 H+0 HETATM 45 H UNK 0 5.371 -2.908 1.031 0.00 0.00 H+0 HETATM 46 H UNK 0 6.979 -2.020 1.004 0.00 0.00 H+0 HETATM 47 H UNK 0 5.770 -1.773 -0.315 0.00 0.00 H+0 HETATM 48 H UNK 0 3.747 -0.725 -0.451 0.00 0.00 H+0 HETATM 49 H UNK 0 2.368 -1.219 -1.269 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.013 0.629 -0.771 0.00 0.00 H+0 HETATM 51 H UNK 0 1.035 0.349 -2.259 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.083 -1.916 -2.497 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.804 -0.374 -3.954 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.248 0.832 -2.671 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.823 -1.627 -2.489 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.100 -0.798 -4.055 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.942 1.279 -1.996 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.345 1.580 -2.737 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.067 0.176 -3.872 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.001 1.610 -3.963 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.057 -1.328 -1.030 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.905 -0.432 -2.069 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.233 1.427 0.193 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.633 0.711 0.018 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.441 0.533 3.384 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.717 0.612 2.975 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.931 1.728 2.172 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.838 -1.562 1.342 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.952 1.423 1.880 0.00 0.00 H+0 HETATM 70 H UNK 0 -8.078 -0.904 1.641 0.00 0.00 H+0 HETATM 71 H UNK 0 -9.665 0.836 2.079 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.861 -0.279 1.280 0.00 0.00 H+0 HETATM 73 H UNK 0 0.044 -1.615 1.998 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.054 -3.343 0.615 0.00 0.00 H+0 HETATM 75 H UNK 0 1.378 -2.748 0.572 0.00 0.00 H+0 HETATM 76 H UNK 0 0.940 -2.938 -1.119 0.00 0.00 H+0 HETATM 77 H UNK 0 3.695 1.646 1.395 0.00 0.00 H+0 HETATM 78 H UNK 0 1.646 2.599 0.859 0.00 0.00 H+0 HETATM 79 H UNK 0 3.022 3.747 0.447 0.00 0.00 H+0 HETATM 80 H UNK 0 1.713 3.387 -0.732 0.00 0.00 H+0 HETATM 81 H UNK 0 5.715 2.135 -0.172 0.00 0.00 H+0 HETATM 82 H UNK 0 5.957 0.428 -3.122 0.00 0.00 H+0 HETATM 83 H UNK 0 5.242 1.908 -2.431 0.00 0.00 H+0 HETATM 84 H UNK 0 6.907 1.469 -1.976 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 1 3 CONECT 3 2 4 37 43 CONECT 4 3 5 6 44 CONECT 5 4 45 46 47 CONECT 6 4 7 CONECT 7 6 8 34 48 CONECT 8 7 9 CONECT 9 8 10 32 49 CONECT 10 9 11 50 51 CONECT 11 10 12 33 52 CONECT 12 11 13 53 54 CONECT 13 12 14 55 56 CONECT 14 13 15 16 57 CONECT 15 14 58 59 60 CONECT 16 14 17 18 61 CONECT 17 16 62 CONECT 18 16 19 63 64 CONECT 19 18 20 21 26 CONECT 20 19 65 66 67 CONECT 21 19 22 68 CONECT 22 21 23 69 CONECT 23 22 24 70 CONECT 24 23 25 71 CONECT 25 24 CONECT 26 19 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 72 73 CONECT 30 29 31 32 33 CONECT 31 30 74 CONECT 32 30 9 75 76 CONECT 33 30 11 CONECT 34 7 35 37 77 CONECT 35 34 36 CONECT 36 35 78 79 80 CONECT 37 34 38 3 81 CONECT 38 37 39 CONECT 39 38 82 83 84 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 3 CONECT 44 4 CONECT 45 5 CONECT 46 5 CONECT 47 5 CONECT 48 7 CONECT 49 9 CONECT 50 10 CONECT 51 10 CONECT 52 11 CONECT 53 12 CONECT 54 12 CONECT 55 13 CONECT 56 13 CONECT 57 14 CONECT 58 15 CONECT 59 15 CONECT 60 15 CONECT 61 16 CONECT 62 17 CONECT 63 18 CONECT 64 18 CONECT 65 20 CONECT 66 20 CONECT 67 20 CONECT 68 21 CONECT 69 22 CONECT 70 23 CONECT 71 24 CONECT 72 29 CONECT 73 29 CONECT 74 31 CONECT 75 32 CONECT 76 32 CONECT 77 34 CONECT 78 36 CONECT 79 36 CONECT 80 36 CONECT 81 37 CONECT 82 39 CONECT 83 39 CONECT 84 39 MASTER 0 0 0 0 0 0 0 0 84 0 172 0 END SMILES for NP0009403 (18Z-lyngbyaloside C)[H]O[C@]1([H])C([H])([H])[C@](OC(=O)C([H])([H])[C@@]2(O[H])O[C@]([H])(C([H])([H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]3([H])OC([H])([H])[H])C2([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H])(C(\[H])=C(/[H])\C(\[H])=C(\[H])Br)C([H])([H])[H] INCHI for NP0009403 (18Z-lyngbyaloside C)InChI=1S/C28H45BrO10/c1-17-9-10-19-13-20(37-26-25(35-6)24(34-5)23(33-4)18(2)36-26)14-28(32,38-19)16-22(31)39-27(3,15-21(17)30)11-7-8-12-29/h7-8,11-12,17-21,23-26,30,32H,9-10,13-16H2,1-6H3/b11-7+,12-8-/t17-,18+,19+,20-,21-,23+,24-,25-,26+,27-,28+/m1/s1 3D Structure for NP0009403 (18Z-lyngbyaloside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H45BrO10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 621.5620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 620.21961 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,5S,7R,8R,11S,13R)-5-[(1E,3Z)-4-bromobuta-1,3-dien-1-yl]-1,7-dihydroxy-5,8-dimethyl-13-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-4,15-dioxabicyclo[9.3.1]pentadecan-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,5S,7R,8R,11S,13R)-5-[(1E,3Z)-4-bromobuta-1,3-dien-1-yl]-1,7-dihydroxy-5,8-dimethyl-13-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-4,15-dioxabicyclo[9.3.1]pentadecan-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H](C)[C@H](O)C[C@](C)(OC(=O)C[C@](O)(C2)O3)\C=C\C=C/Br)[C@H](OC)[C@@H]1OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H45BrO10/c1-17-9-10-19-13-20(37-26-25(35-6)24(34-5)23(33-4)18(2)36-26)14-28(32,38-19)16-22(31)39-27(3,15-21(17)30)11-7-8-12-29/h7-8,11-12,17-21,23-26,30,32H,9-10,13-16H2,1-6H3/b11-7+,12-8-/t17-,18+,19+,20-,21-,23+,24-,25-,26+,27-,28+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DFEWAMGJQBKMLJ-SLRCPGGASA-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 | NPA001866 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78436464 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139583614 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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