Showing NP-Card for Mandelalide A (NP0017278)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:02:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:25:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0017278 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Mandelalide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Mandelalide A is found in Didemnitutus mandela. It was first documented in 2017 (PMID: 29181447). Based on a literature review very few articles have been published on (1R,3R,4Z,6Z,9R,10R,12R,13R,15R,18Z,21S,23R)-23-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.1⁹,¹²]Hexacosa-4,6,18-trien-17-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0017278 (Mandelalide A)Mrv1652307042107253D 96 99 0 0 0 0 999 V2000 6.7035 3.5697 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7131 2.2065 0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4385 1.7324 0.4787 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1119 0.5348 -0.4242 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9640 -0.0433 0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8964 -0.0322 -0.7762 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7276 0.7692 -0.2549 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6604 0.7744 -1.2897 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5394 1.5373 -0.7657 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1180 2.9051 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 3.9822 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 3.9563 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 4.6482 -2.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 3.2423 -1.1548 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 3.1636 0.2168 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2528 4.2521 0.5632 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6097 4.2069 1.9069 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 1.7952 0.5171 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2537 1.6565 0.4387 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6317 2.1592 -0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7295 0.2563 0.5127 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0392 -0.3341 -0.8708 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1360 -1.7940 -0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2495 -2.7604 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 -1.8783 0.5119 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6572 -2.1297 -0.0918 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4933 -3.4197 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 -4.5254 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2513 -4.4955 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1854 -3.7213 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 -3.2953 -0.1770 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4943 -4.4327 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 -2.0216 0.0346 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9396 -1.5406 -1.2623 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4361 -1.4004 -1.1073 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3286 -0.4508 -1.8039 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9315 -0.6331 1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -0.2645 -0.4508 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 -0.5810 0.6886 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3327 -0.3069 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4266 0.0376 1.9517 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8952 -0.9226 2.8493 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4168 1.1400 1.8770 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6102 2.1382 2.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2831 4.0573 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7574 3.9251 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0976 3.8011 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 2.4962 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9112 0.8898 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 0.4585 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 0.4192 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 1.8416 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 1.3918 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 1.0110 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 1.5498 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 3.0305 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1486 4.8346 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 3.4143 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 5.2205 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0936 4.3197 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0741 3.5370 2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 1.5162 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 1.0118 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7172 2.2515 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9894 1.8654 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7295 0.2523 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9782 0.0372 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1610 -0.2361 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0813 -1.8227 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 -3.7684 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3422 -2.8684 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 -2.4840 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2099 -2.6276 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9121 -2.0314 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4072 -1.2912 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 -3.5011 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 -5.4503 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 -5.1293 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 -3.3715 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0838 -3.1285 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0344 -5.4010 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -4.4741 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -4.3321 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1609 -2.3047 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 -1.2752 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -2.3779 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 -2.0883 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 -1.7931 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7802 -1.7051 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6697 0.5137 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9593 -1.1664 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5436 0.0540 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3053 0.4641 2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1735 -1.8195 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 0.6822 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0479 1.9214 3.6095 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 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 25 37 1 0 0 0 0 4 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 3 1 0 0 0 0 35 6 1 0 0 0 0 36 8 1 0 0 0 0 37 21 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 3 48 1 1 0 0 0 4 49 1 6 0 0 0 6 50 1 6 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 6 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 11 57 1 0 0 0 0 15 58 1 1 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 1 0 0 0 20 65 1 0 0 0 0 21 66 1 1 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 1 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 1 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 27 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 6 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 6 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 39 89 1 1 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 41 93 1 1 0 0 0 42 94 1 0 0 0 0 43 95 1 1 0 0 0 44 96 1 0 0 0 0 M END 3D MOL for NP0017278 (Mandelalide A)RDKit 3D 96 99 0 0 0 0 0 0 0 0999 V2000 6.7035 3.5697 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7131 2.2065 0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4385 1.7324 0.4787 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1119 0.5348 -0.4242 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9640 -0.0433 0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8964 -0.0322 -0.7762 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7276 0.7692 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 0.7744 -1.2897 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5394 1.5373 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 2.9051 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 3.9822 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 3.9563 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 4.6482 -2.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 3.2423 -1.1548 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 3.1636 0.2168 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2528 4.2521 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6097 4.2069 1.9069 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 1.7952 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2537 1.6565 0.4387 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6317 2.1592 -0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7295 0.2563 0.5127 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0392 -0.3341 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1360 -1.7940 -0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2495 -2.7604 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 -1.8783 0.5119 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6572 -2.1297 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4933 -3.4197 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 -4.5254 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2513 -4.4955 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1854 -3.7213 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 -3.2953 -0.1770 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4943 -4.4327 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 -2.0216 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 -1.5406 -1.2623 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4361 -1.4004 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 -0.4508 -1.8039 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9315 -0.6331 1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -0.2645 -0.4508 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 -0.5810 0.6886 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3327 -0.3069 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4266 0.0376 1.9517 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8952 -0.9226 2.8493 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4168 1.1400 1.8770 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6102 2.1382 2.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2831 4.0573 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7574 3.9251 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0976 3.8011 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 2.4962 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9112 0.8898 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 0.4585 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 0.4192 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 1.8416 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 1.3918 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 1.0110 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 1.5498 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 3.0305 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1486 4.8346 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 3.4143 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 5.2205 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0936 4.3197 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0741 3.5370 2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 1.5162 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 1.0118 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7172 2.2515 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9894 1.8654 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7295 0.2523 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9782 0.0372 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1610 -0.2361 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0813 -1.8227 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 -3.7684 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3422 -2.8684 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 -2.4840 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2099 -2.6276 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9121 -2.0314 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4072 -1.2912 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 -3.5011 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 -5.4503 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 -5.1293 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 -3.3715 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0838 -3.1285 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0344 -5.4010 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -4.4741 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -4.3321 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1609 -2.3047 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 -1.2752 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -2.3779 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 -2.0883 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 -1.7931 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7802 -1.7051 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6697 0.5137 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9593 -1.1664 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5436 0.0540 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3053 0.4641 2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1735 -1.8195 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 0.6822 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0479 1.9214 3.6095 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 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 25 37 1 0 4 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 43 3 1 0 35 6 1 0 36 8 1 0 37 21 1 0 1 45 1 0 1 46 1 0 1 47 1 0 3 48 1 1 4 49 1 6 6 50 1 6 7 51 1 0 7 52 1 0 8 53 1 6 9 54 1 0 9 55 1 0 10 56 1 0 11 57 1 0 15 58 1 1 16 59 1 0 16 60 1 0 17 61 1 0 18 62 1 0 18 63 1 0 19 64 1 1 20 65 1 0 21 66 1 1 22 67 1 0 22 68 1 0 23 69 1 1 24 70 1 0 24 71 1 0 24 72 1 0 25 73 1 1 26 74 1 0 26 75 1 0 27 76 1 0 28 77 1 0 29 78 1 0 30 79 1 0 31 80 1 6 32 81 1 0 32 82 1 0 32 83 1 0 33 84 1 0 33 85 1 0 34 86 1 6 35 87 1 0 35 88 1 0 39 89 1 1 40 90 1 0 40 91 1 0 40 92 1 0 41 93 1 1 42 94 1 0 43 95 1 1 44 96 1 0 M END 3D SDF for NP0017278 (Mandelalide A)Mrv1652307042107253D 96 99 0 0 0 0 999 V2000 6.7035 3.5697 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7131 2.2065 0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4385 1.7324 0.4787 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1119 0.5348 -0.4242 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9640 -0.0433 0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8964 -0.0322 -0.7762 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7276 0.7692 -0.2549 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6604 0.7744 -1.2897 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5394 1.5373 -0.7657 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1180 2.9051 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 3.9822 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 3.9563 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 4.6482 -2.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 3.2423 -1.1548 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 3.1636 0.2168 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2528 4.2521 0.5632 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6097 4.2069 1.9069 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 1.7952 0.5171 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2537 1.6565 0.4387 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6317 2.1592 -0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7295 0.2563 0.5127 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0392 -0.3341 -0.8708 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1360 -1.7940 -0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2495 -2.7604 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 -1.8783 0.5119 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6572 -2.1297 -0.0918 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4933 -3.4197 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 -4.5254 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2513 -4.4955 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1854 -3.7213 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 -3.2953 -0.1770 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4943 -4.4327 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 -2.0216 0.0346 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9396 -1.5406 -1.2623 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4361 -1.4004 -1.1073 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3286 -0.4508 -1.8039 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9315 -0.6331 1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -0.2645 -0.4508 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 -0.5810 0.6886 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3327 -0.3069 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4266 0.0376 1.9517 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8952 -0.9226 2.8493 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4168 1.1400 1.8770 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6102 2.1382 2.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2831 4.0573 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7574 3.9251 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0976 3.8011 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 2.4962 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9112 0.8898 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 0.4585 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 0.4192 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 1.8416 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 1.3918 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 1.0110 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 1.5498 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 3.0305 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1486 4.8346 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 3.4143 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 5.2205 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0936 4.3197 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0741 3.5370 2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 1.5162 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 1.0118 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7172 2.2515 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9894 1.8654 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7295 0.2523 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9782 0.0372 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1610 -0.2361 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0813 -1.8227 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 -3.7684 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3422 -2.8684 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 -2.4840 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2099 -2.6276 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9121 -2.0314 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4072 -1.2912 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 -3.5011 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 -5.4503 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 -5.1293 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 -3.3715 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0838 -3.1285 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0344 -5.4010 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -4.4741 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -4.3321 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1609 -2.3047 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 -1.2752 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -2.3779 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 -2.0883 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 -1.7931 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7802 -1.7051 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6697 0.5137 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9593 -1.1664 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5436 0.0540 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3053 0.4641 2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1735 -1.8195 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 0.6822 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0479 1.9214 3.6095 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 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 25 37 1 0 0 0 0 4 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 3 1 0 0 0 0 35 6 1 0 0 0 0 36 8 1 0 0 0 0 37 21 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 3 48 1 1 0 0 0 4 49 1 6 0 0 0 6 50 1 6 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 6 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 56 1 0 0 0 0 11 57 1 0 0 0 0 15 58 1 1 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 64 1 1 0 0 0 20 65 1 0 0 0 0 21 66 1 1 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 1 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 1 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 27 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 6 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 34 86 1 6 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 39 89 1 1 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 41 93 1 1 0 0 0 42 94 1 0 0 0 0 43 95 1 1 0 0 0 44 96 1 0 0 0 0 M END > <DATABASE_ID> NP0017278 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@]1([H])OC(=O)\C([H])=C([H])/C([H])([H])[C@]2([H])O[C@@]([H])(C([H])([H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])OC([H])([H])[H])C2([H])[H])C([H])([H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@@]2([H])O[C@]([H])(C([H])([H])[C@@]2([H])C([H])([H])[H])[C@]([H])(O[H])C1([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C33H52O11/c1-19-9-6-5-7-11-27-20(2)14-28(44-27)26(35)17-25(18-34)42-29(36)12-8-10-22-15-24(16-23(13-19)41-22)43-33-32(39-4)31(38)30(37)21(3)40-33/h5-9,12,19-28,30-35,37-38H,10-11,13-18H2,1-4H3/b7-5-,9-6-,12-8-/t19-,20+,21-,22-,23+,24+,25+,26+,27+,28+,30-,31+,32+,33-/m0/s1 > <INCHI_KEY> BJSSJVCQCFTQDJ-YENPUSHVSA-N > <FORMULA> C33H52O11 > <MOLECULAR_WEIGHT> 624.768 > <EXACT_MASS> 624.350962494 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 96 > <JCHEM_AVERAGE_POLARIZABILITY> 67.44180571699019 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,3R,4Z,6Z,9R,10R,12R,13R,15R,18Z,21S,23R)-23-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.1^{9,12}]hexacosa-4,6,18-trien-17-one > <ALOGPS_LOGP> 3.14 > <JCHEM_LOGP> 2.1410561403333332 > <ALOGPS_LOGS> -3.99 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.805907401399324 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.730195968527422 > <JCHEM_PKA_STRONGEST_BASIC> -2.952758690235089 > <JCHEM_POLAR_SURFACE_AREA> 153.37 > <JCHEM_REFRACTIVITY> 164.2151 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.34e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,3R,4Z,6Z,9R,10R,12R,13R,15R,18Z,21S,23R)-23-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.1^{9,12}]hexacosa-4,6,18-trien-17-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0017278 (Mandelalide A)RDKit 3D 96 99 0 0 0 0 0 0 0 0999 V2000 6.7035 3.5697 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7131 2.2065 0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4385 1.7324 0.4787 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1119 0.5348 -0.4242 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9640 -0.0433 0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8964 -0.0322 -0.7762 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7276 0.7692 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 0.7744 -1.2897 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5394 1.5373 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 2.9051 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 3.9822 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 3.9563 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 4.6482 -2.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 3.2423 -1.1548 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 3.1636 0.2168 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2528 4.2521 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6097 4.2069 1.9069 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 1.7952 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2537 1.6565 0.4387 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6317 2.1592 -0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7295 0.2563 0.5127 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0392 -0.3341 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1360 -1.7940 -0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2495 -2.7604 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 -1.8783 0.5119 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6572 -2.1297 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4933 -3.4197 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 -4.5254 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2513 -4.4955 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1854 -3.7213 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 -3.2953 -0.1770 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4943 -4.4327 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 -2.0216 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 -1.5406 -1.2623 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4361 -1.4004 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 -0.4508 -1.8039 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9315 -0.6331 1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -0.2645 -0.4508 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 -0.5810 0.6886 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3327 -0.3069 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4266 0.0376 1.9517 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8952 -0.9226 2.8493 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4168 1.1400 1.8770 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6102 2.1382 2.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2831 4.0573 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7574 3.9251 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0976 3.8011 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 2.4962 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9112 0.8898 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 0.4585 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 0.4192 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 1.8416 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 1.3918 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 1.0110 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 1.5498 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 3.0305 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1486 4.8346 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 3.4143 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 5.2205 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0936 4.3197 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0741 3.5370 2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 1.5162 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 1.0118 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7172 2.2515 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9894 1.8654 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7295 0.2523 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9782 0.0372 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1610 -0.2361 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0813 -1.8227 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 -3.7684 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3422 -2.8684 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 -2.4840 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2099 -2.6276 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9121 -2.0314 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4072 -1.2912 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 -3.5011 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 -5.4503 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 -5.1293 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 -3.3715 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0838 -3.1285 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0344 -5.4010 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -4.4741 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -4.3321 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1609 -2.3047 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 -1.2752 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -2.3779 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 -2.0883 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 -1.7931 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7802 -1.7051 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6697 0.5137 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9593 -1.1664 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5436 0.0540 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3053 0.4641 2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1735 -1.8195 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 0.6822 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0479 1.9214 3.6095 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 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 25 37 1 0 4 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 43 3 1 0 35 6 1 0 36 8 1 0 37 21 1 0 1 45 1 0 1 46 1 0 1 47 1 0 3 48 1 1 4 49 1 6 6 50 1 6 7 51 1 0 7 52 1 0 8 53 1 6 9 54 1 0 9 55 1 0 10 56 1 0 11 57 1 0 15 58 1 1 16 59 1 0 16 60 1 0 17 61 1 0 18 62 1 0 18 63 1 0 19 64 1 1 20 65 1 0 21 66 1 1 22 67 1 0 22 68 1 0 23 69 1 1 24 70 1 0 24 71 1 0 24 72 1 0 25 73 1 1 26 74 1 0 26 75 1 0 27 76 1 0 28 77 1 0 29 78 1 0 30 79 1 0 31 80 1 6 32 81 1 0 32 82 1 0 32 83 1 0 33 84 1 0 33 85 1 0 34 86 1 6 35 87 1 0 35 88 1 0 39 89 1 1 40 90 1 0 40 91 1 0 40 92 1 0 41 93 1 1 42 94 1 0 43 95 1 1 44 96 1 0 M END PDB for NP0017278 (Mandelalide A)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 6.704 3.570 0.028 0.00 0.00 C+0 HETATM 2 O UNK 0 6.713 2.207 0.251 0.00 0.00 O+0 HETATM 3 C UNK 0 5.439 1.732 0.479 0.00 0.00 C+0 HETATM 4 C UNK 0 5.112 0.535 -0.424 0.00 0.00 C+0 HETATM 5 O UNK 0 3.964 -0.043 0.104 0.00 0.00 O+0 HETATM 6 C UNK 0 2.896 -0.032 -0.776 0.00 0.00 C+0 HETATM 7 C UNK 0 1.728 0.769 -0.255 0.00 0.00 C+0 HETATM 8 C UNK 0 0.660 0.774 -1.290 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.539 1.537 -0.766 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.118 2.905 -0.369 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.527 3.982 -1.058 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.853 3.956 -1.662 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.004 4.648 -2.728 0.00 0.00 O+0 HETATM 14 O UNK 0 -2.926 3.242 -1.155 0.00 0.00 O+0 HETATM 15 C UNK 0 -3.261 3.164 0.217 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.253 4.252 0.563 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.610 4.207 1.907 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.756 1.795 0.517 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.254 1.657 0.439 0.00 0.00 C+0 HETATM 20 O UNK 0 -5.632 2.159 -0.826 0.00 0.00 O+0 HETATM 21 C UNK 0 -5.729 0.256 0.513 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.039 -0.334 -0.871 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.136 -1.794 -0.408 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.250 -2.760 -1.493 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.999 -1.878 0.512 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.657 -2.130 -0.092 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.493 -3.420 -0.752 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.125 -4.525 -0.129 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.251 -4.495 1.031 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.185 -3.721 1.018 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.465 -3.295 -0.177 0.00 0.00 C+0 HETATM 32 C UNK 0 0.494 -4.433 -0.556 0.00 0.00 C+0 HETATM 33 C UNK 0 0.328 -2.022 0.035 0.00 0.00 C+0 HETATM 34 C UNK 0 0.940 -1.541 -1.262 0.00 0.00 C+0 HETATM 35 C UNK 0 2.436 -1.400 -1.107 0.00 0.00 C+0 HETATM 36 O UNK 0 0.329 -0.451 -1.804 0.00 0.00 O+0 HETATM 37 O UNK 0 -4.931 -0.633 1.158 0.00 0.00 O+0 HETATM 38 O UNK 0 6.201 -0.265 -0.451 0.00 0.00 O+0 HETATM 39 C UNK 0 6.834 -0.581 0.689 0.00 0.00 C+0 HETATM 40 C UNK 0 8.333 -0.307 0.479 0.00 0.00 C+0 HETATM 41 C UNK 0 6.427 0.038 1.952 0.00 0.00 C+0 HETATM 42 O UNK 0 5.895 -0.923 2.849 0.00 0.00 O+0 HETATM 43 C UNK 0 5.417 1.140 1.877 0.00 0.00 C+0 HETATM 44 O UNK 0 5.610 2.138 2.818 0.00 0.00 O+0 HETATM 45 H UNK 0 6.283 4.057 0.928 0.00 0.00 H+0 HETATM 46 H UNK 0 7.757 3.925 -0.093 0.00 0.00 H+0 HETATM 47 H UNK 0 6.098 3.801 -0.867 0.00 0.00 H+0 HETATM 48 H UNK 0 4.661 2.496 0.444 0.00 0.00 H+0 HETATM 49 H UNK 0 4.911 0.890 -1.472 0.00 0.00 H+0 HETATM 50 H UNK 0 3.261 0.459 -1.715 0.00 0.00 H+0 HETATM 51 H UNK 0 1.422 0.419 0.733 0.00 0.00 H+0 HETATM 52 H UNK 0 2.057 1.842 -0.115 0.00 0.00 H+0 HETATM 53 H UNK 0 1.046 1.392 -2.154 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.869 1.011 0.172 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.368 1.550 -1.510 0.00 0.00 H+0 HETATM 56 H UNK 0 0.520 3.030 0.479 0.00 0.00 H+0 HETATM 57 H UNK 0 0.149 4.835 -1.138 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.325 3.414 0.792 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.683 5.221 0.443 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.094 4.320 -0.124 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.074 3.537 2.419 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.449 1.516 1.546 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.322 1.012 -0.158 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.717 2.252 1.229 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.989 1.865 -1.535 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.729 0.252 1.036 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.978 0.037 -1.280 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.161 -0.236 -1.521 0.00 0.00 H+0 HETATM 69 H UNK 0 -7.081 -1.823 0.210 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.960 -3.768 -1.130 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.342 -2.868 -1.769 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.755 -2.484 -2.446 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.210 -2.628 1.303 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.912 -2.031 0.721 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.407 -1.291 -0.808 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.678 -3.501 -1.813 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.522 -5.450 -0.530 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.497 -5.129 1.902 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.814 -3.372 1.985 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.084 -3.128 -1.080 0.00 0.00 H+0 HETATM 81 H UNK 0 0.034 -5.401 -0.259 0.00 0.00 H+0 HETATM 82 H UNK 0 0.629 -4.474 -1.659 0.00 0.00 H+0 HETATM 83 H UNK 0 1.442 -4.332 -0.012 0.00 0.00 H+0 HETATM 84 H UNK 0 1.161 -2.305 0.738 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.267 -1.275 0.556 0.00 0.00 H+0 HETATM 86 H UNK 0 0.806 -2.378 -2.014 0.00 0.00 H+0 HETATM 87 H UNK 0 2.729 -2.088 -0.270 0.00 0.00 H+0 HETATM 88 H UNK 0 2.986 -1.793 -2.008 0.00 0.00 H+0 HETATM 89 H UNK 0 6.780 -1.705 0.808 0.00 0.00 H+0 HETATM 90 H UNK 0 8.670 0.514 1.179 0.00 0.00 H+0 HETATM 91 H UNK 0 8.959 -1.166 0.703 0.00 0.00 H+0 HETATM 92 H UNK 0 8.544 0.054 -0.531 0.00 0.00 H+0 HETATM 93 H UNK 0 7.305 0.464 2.524 0.00 0.00 H+0 HETATM 94 H UNK 0 6.173 -1.819 2.543 0.00 0.00 H+0 HETATM 95 H UNK 0 4.391 0.682 1.985 0.00 0.00 H+0 HETATM 96 H UNK 0 5.048 1.921 3.610 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 CONECT 3 2 4 43 48 CONECT 4 3 5 38 49 CONECT 5 4 6 CONECT 6 5 7 35 50 CONECT 7 6 8 51 52 CONECT 8 7 9 36 53 CONECT 9 8 10 54 55 CONECT 10 9 11 56 CONECT 11 10 12 57 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 18 58 CONECT 16 15 17 59 60 CONECT 17 16 61 CONECT 18 15 19 62 63 CONECT 19 18 20 21 64 CONECT 20 19 65 CONECT 21 19 22 37 66 CONECT 22 21 23 67 68 CONECT 23 22 24 25 69 CONECT 24 23 70 71 72 CONECT 25 23 26 37 73 CONECT 26 25 27 74 75 CONECT 27 26 28 76 CONECT 28 27 29 77 CONECT 29 28 30 78 CONECT 30 29 31 79 CONECT 31 30 32 33 80 CONECT 32 31 81 82 83 CONECT 33 31 34 84 85 CONECT 34 33 35 36 86 CONECT 35 34 6 87 88 CONECT 36 34 8 CONECT 37 25 21 CONECT 38 4 39 CONECT 39 38 40 41 89 CONECT 40 39 90 91 92 CONECT 41 39 42 43 93 CONECT 42 41 94 CONECT 43 41 44 3 95 CONECT 44 43 96 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 3 CONECT 49 4 CONECT 50 6 CONECT 51 7 CONECT 52 7 CONECT 53 8 CONECT 54 9 CONECT 55 9 CONECT 56 10 CONECT 57 11 CONECT 58 15 CONECT 59 16 CONECT 60 16 CONECT 61 17 CONECT 62 18 CONECT 63 18 CONECT 64 19 CONECT 65 20 CONECT 66 21 CONECT 67 22 CONECT 68 22 CONECT 69 23 CONECT 70 24 CONECT 71 24 CONECT 72 24 CONECT 73 25 CONECT 74 26 CONECT 75 26 CONECT 76 27 CONECT 77 28 CONECT 78 29 CONECT 79 30 CONECT 80 31 CONECT 81 32 CONECT 82 32 CONECT 83 32 CONECT 84 33 CONECT 85 33 CONECT 86 34 CONECT 87 35 CONECT 88 35 CONECT 89 39 CONECT 90 40 CONECT 91 40 CONECT 92 40 CONECT 93 41 CONECT 94 42 CONECT 95 43 CONECT 96 44 MASTER 0 0 0 0 0 0 0 0 96 0 198 0 END SMILES for NP0017278 (Mandelalide A)[H]OC([H])([H])[C@]1([H])OC(=O)\C([H])=C([H])/C([H])([H])[C@]2([H])O[C@@]([H])(C([H])([H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])OC([H])([H])[H])C2([H])[H])C([H])([H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@@]2([H])O[C@]([H])(C([H])([H])[C@@]2([H])C([H])([H])[H])[C@]([H])(O[H])C1([H])[H])C([H])([H])[H] INCHI for NP0017278 (Mandelalide A)InChI=1S/C33H52O11/c1-19-9-6-5-7-11-27-20(2)14-28(44-27)26(35)17-25(18-34)42-29(36)12-8-10-22-15-24(16-23(13-19)41-22)43-33-32(39-4)31(38)30(37)21(3)40-33/h5-9,12,19-28,30-35,37-38H,10-11,13-18H2,1-4H3/b7-5-,9-6-,12-8-/t19-,20+,21-,22-,23+,24+,25+,26+,27+,28+,30-,31+,32+,33-/m0/s1 3D Structure for NP0017278 (Mandelalide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C33H52O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 624.7680 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 624.35096 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,3R,4Z,6Z,9R,10R,12R,13R,15R,18Z,21S,23R)-23-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.1^{9,12}]hexacosa-4,6,18-trien-17-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,3R,4Z,6Z,9R,10R,12R,13R,15R,18Z,21S,23R)-23-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-13-hydroxy-15-(hydroxymethyl)-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.1^{9,12}]hexacosa-4,6,18-trien-17-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1O[C@@H]1C[C@@H]2C\C=C/C(=O)O[C@@H](CO)C[C@@H](O)[C@H]3C[C@@H](C)[C@@H](C\C=C/C=C\[C@H](C)C[C@H](C1)O2)O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C33H52O11/c1-19-9-6-5-7-11-27-20(2)14-28(44-27)26(35)17-25(18-34)42-29(36)12-8-10-22-15-24(16-23(13-19)41-22)43-33-32(39-4)31(38)30(37)21(3)40-33/h5-9,12,19-28,30-35,37-38H,10-11,13-18H2,1-4H3/b7-5-,9-6-,12-8-/t19-,20+,21-,22-,23+,24+,25+,26+,27+,28+,30-,31+,32+,33-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BJSSJVCQCFTQDJ-YENPUSHVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA024773 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|