Showing NP-Card for Roridin L (NP0004018)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:32:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:48:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004018 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Roridin L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Roridin L is found in Myrothecium and Myrothecium verrucaria. It was first documented in 2001 (PMID: 11827043). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004018 (Roridin L)Mrv1652307012117503D 76 80 0 0 0 0 999 V2000 -4.4373 3.5149 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 2.0585 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 1.6819 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 0.2451 0.9245 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3679 -0.2267 2.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 -1.6300 2.0180 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9084 -2.0331 1.9676 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7852 -3.4046 1.7666 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 -1.2933 0.6848 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5355 -1.7555 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -2.8888 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -3.6483 -1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 -3.3414 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 -2.5776 2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 -1.1366 2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -0.1963 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -0.3350 0.1712 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8459 -1.1533 0.3599 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7907 -0.3426 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4594 -1.1899 -0.8931 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 0.9203 -0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.4482 -1.2657 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1477 2.2517 -0.5811 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4664 3.2323 -1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 3.7399 -2.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 3.6221 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 3.2072 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 4.1213 0.5203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0008 1.8831 0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 0.9127 -0.8703 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3823 -0.0754 -0.4162 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5194 -0.0616 -1.4101 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4894 1.0633 -1.1682 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7993 -1.4677 -0.2179 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4778 -2.1495 -1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 -2.2002 0.6584 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1502 -3.5523 0.5551 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0399 -2.5093 0.3077 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8589 4.0159 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2271 4.0377 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5354 3.5612 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0231 2.3940 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0502 -0.2645 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9271 -2.0675 2.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 -1.6711 2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -3.9320 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 -0.2164 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -4.4218 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 -3.0478 2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 -0.8307 3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 0.8473 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 -0.7172 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 -2.1344 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6083 -0.9877 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 0.1257 2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2494 0.4782 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 -0.5774 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 0.6044 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7929 2.0061 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 2.7958 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3596 1.5628 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3081 3.9882 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 2.9428 -3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 4.6563 -3.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 4.3609 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 1.3915 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 0.3048 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0376 -1.0308 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 0.1218 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4311 0.5911 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 1.5755 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 -1.8362 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 -3.2450 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -1.7562 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 -4.2146 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 -4.1438 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 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 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 17 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 24 25 1 0 0 0 0 24 26 2 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 31 30 1 6 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 33 2 1 0 0 0 0 36 38 1 6 0 0 0 31 4 1 0 0 0 0 36 6 1 0 0 0 0 34 9 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 6 0 0 0 6 44 1 1 0 0 0 7 45 1 1 0 0 0 8 46 1 0 0 0 0 9 47 1 1 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 6 0 0 0 18 53 1 1 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 M END 3D MOL for NP0004018 (Roridin L)RDKit 3D 76 80 0 0 0 0 0 0 0 0999 V2000 -4.4373 3.5149 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 2.0585 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 1.6819 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 0.2451 0.9245 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3679 -0.2267 2.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 -1.6300 2.0180 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9084 -2.0331 1.9676 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7852 -3.4046 1.7666 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 -1.2933 0.6848 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5355 -1.7555 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -2.8888 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -3.6483 -1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 -3.3414 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 -2.5776 2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 -1.1366 2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -0.1963 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -0.3350 0.1712 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8459 -1.1533 0.3599 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7907 -0.3426 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4594 -1.1899 -0.8931 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 0.9203 -0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.4482 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 2.2517 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 3.2323 -1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 3.7399 -2.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 3.6221 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 3.2072 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 4.1213 0.5203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0008 1.8831 0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 0.9127 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 -0.0754 -0.4162 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5194 -0.0616 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4894 1.0633 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7993 -1.4677 -0.2179 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4778 -2.1495 -1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 -2.2002 0.6584 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1502 -3.5523 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 -2.5093 0.3077 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8589 4.0159 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2271 4.0377 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5354 3.5612 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0231 2.3940 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0502 -0.2645 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9271 -2.0675 2.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 -1.6711 2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -3.9320 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 -0.2164 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -4.4218 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 -3.0478 2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 -0.8307 3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 0.8473 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 -0.7172 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 -2.1344 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6083 -0.9877 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 0.1257 2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2494 0.4782 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 -0.5774 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 0.6044 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7929 2.0061 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 2.7958 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3596 1.5628 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3081 3.9882 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 2.9428 -3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 4.6563 -3.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 4.3609 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 1.3915 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 0.3048 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0376 -1.0308 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 0.1218 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4311 0.5911 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 1.5755 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 -1.8362 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 -3.2450 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -1.7562 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 -4.2146 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 -4.1438 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 17 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 31 30 1 6 31 32 1 0 32 33 1 0 31 34 1 0 34 35 1 6 34 36 1 0 36 37 1 0 37 38 1 0 33 2 1 0 36 38 1 6 31 4 1 0 36 6 1 0 34 9 1 0 1 39 1 0 1 40 1 0 1 41 1 0 3 42 1 0 4 43 1 6 6 44 1 1 7 45 1 1 8 46 1 0 9 47 1 1 13 48 1 0 14 49 1 0 15 50 1 0 16 51 1 0 17 52 1 6 18 53 1 1 19 54 1 0 19 55 1 0 19 56 1 0 20 57 1 0 22 58 1 0 22 59 1 0 23 60 1 0 23 61 1 0 25 62 1 0 25 63 1 0 25 64 1 0 26 65 1 0 30 66 1 0 30 67 1 0 32 68 1 0 32 69 1 0 33 70 1 0 33 71 1 0 35 72 1 0 35 73 1 0 35 74 1 0 37 75 1 0 37 76 1 0 M END 3D SDF for NP0004018 (Roridin L)Mrv1652307012117503D 76 80 0 0 0 0 999 V2000 -4.4373 3.5149 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 2.0585 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 1.6819 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 0.2451 0.9245 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3679 -0.2267 2.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 -1.6300 2.0180 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9084 -2.0331 1.9676 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7852 -3.4046 1.7666 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 -1.2933 0.6848 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5355 -1.7555 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -2.8888 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -3.6483 -1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 -3.3414 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 -2.5776 2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 -1.1366 2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -0.1963 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -0.3350 0.1712 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8459 -1.1533 0.3599 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7907 -0.3426 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4594 -1.1899 -0.8931 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 0.9203 -0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.4482 -1.2657 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1477 2.2517 -0.5811 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4664 3.2323 -1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 3.7399 -2.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 3.6221 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 3.2072 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 4.1213 0.5203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0008 1.8831 0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 0.9127 -0.8703 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3823 -0.0754 -0.4162 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5194 -0.0616 -1.4101 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4894 1.0633 -1.1682 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7993 -1.4677 -0.2179 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4778 -2.1495 -1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 -2.2002 0.6584 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1502 -3.5523 0.5551 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0399 -2.5093 0.3077 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8589 4.0159 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2271 4.0377 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5354 3.5612 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0231 2.3940 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0502 -0.2645 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9271 -2.0675 2.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 -1.6711 2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -3.9320 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 -0.2164 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -4.4218 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 -3.0478 2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 -0.8307 3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 0.8473 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 -0.7172 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 -2.1344 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6083 -0.9877 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 0.1257 2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2494 0.4782 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 -0.5774 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 0.6044 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7929 2.0061 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 2.7958 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3596 1.5628 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3081 3.9882 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 2.9428 -3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 4.6563 -3.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 4.3609 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 1.3915 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 0.3048 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0376 -1.0308 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 0.1218 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4311 0.5911 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 1.5755 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 -1.8362 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 -3.2450 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -1.7562 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 -4.2146 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 -4.1438 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 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 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 17 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 24 25 1 0 0 0 0 24 26 2 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 31 30 1 6 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 33 2 1 0 0 0 0 36 38 1 6 0 0 0 31 4 1 0 0 0 0 36 6 1 0 0 0 0 34 9 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 6 0 0 0 6 44 1 1 0 0 0 7 45 1 1 0 0 0 8 46 1 0 0 0 0 9 47 1 1 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 6 0 0 0 18 53 1 1 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 M END > <DATABASE_ID> NP0004018 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C([H])([H])[H])[C@]1([H])OC([H])([H])C([H])([H])\C(=C([H])/C(=O)OC([H])([H])[C@]23C([H])([H])C([H])([H])C(=C([H])[C@]2([H])O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C1/[H])[C@@]3(C([H])([H])[H])[C@]21OC1([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H38O9/c1-17-9-11-28-15-35-23(32)14-18(2)10-12-34-20(19(3)30)7-5-6-8-22(31)38-25-24(33)26(37-21(28)13-17)29(16-36-29)27(25,28)4/h5-8,13-14,19-21,24-26,30,33H,9-12,15-16H2,1-4H3/b7-5-,8-6-,18-14-/t19-,20+,21-,24-,25+,26+,27+,28+,29+/m0/s1 > <INCHI_KEY> CXUYRNDRKDXIHC-DHJWFOARSA-N > <FORMULA> C29H38O9 > <MOLECULAR_WEIGHT> 530.614 > <EXACT_MASS> 530.251582804 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 54.346111007028846 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1'R,2R,3'S,8'R,12'Z,17'R,18'Z,20'Z,24'S,25'S,27'S)-27'-hydroxy-17'-[(1S)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',12',18',20'-tetraene-11',22'-dione > <ALOGPS_LOGP> 3.55 > <JCHEM_LOGP> 2.5751617669999973 > <ALOGPS_LOGS> -3.86 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.469166384812219 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.053941107596224 > <JCHEM_PKA_STRONGEST_BASIC> -3.038607496097322 > <JCHEM_POLAR_SURFACE_AREA> 124.05 > <JCHEM_REFRACTIVITY> 139.51829999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.32e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1'R,2R,3'S,8'R,12'Z,17'R,18'Z,20'Z,24'S,25'S,27'S)-27'-hydroxy-17'-[(1S)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',12',18',20'-tetraene-11',22'-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004018 (Roridin L)RDKit 3D 76 80 0 0 0 0 0 0 0 0999 V2000 -4.4373 3.5149 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 2.0585 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 1.6819 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 0.2451 0.9245 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3679 -0.2267 2.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 -1.6300 2.0180 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9084 -2.0331 1.9676 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7852 -3.4046 1.7666 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 -1.2933 0.6848 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5355 -1.7555 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -2.8888 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -3.6483 -1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 -3.3414 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 -2.5776 2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 -1.1366 2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -0.1963 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -0.3350 0.1712 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8459 -1.1533 0.3599 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7907 -0.3426 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4594 -1.1899 -0.8931 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 0.9203 -0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.4482 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 2.2517 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 3.2323 -1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 3.7399 -2.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 3.6221 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 3.2072 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 4.1213 0.5203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0008 1.8831 0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 0.9127 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 -0.0754 -0.4162 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5194 -0.0616 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4894 1.0633 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7993 -1.4677 -0.2179 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4778 -2.1495 -1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 -2.2002 0.6584 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1502 -3.5523 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 -2.5093 0.3077 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8589 4.0159 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2271 4.0377 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5354 3.5612 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0231 2.3940 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0502 -0.2645 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9271 -2.0675 2.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 -1.6711 2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -3.9320 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 -0.2164 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -4.4218 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 -3.0478 2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 -0.8307 3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 0.8473 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 -0.7172 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 -2.1344 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6083 -0.9877 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 0.1257 2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2494 0.4782 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 -0.5774 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 0.6044 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7929 2.0061 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 2.7958 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3596 1.5628 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3081 3.9882 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 2.9428 -3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 4.6563 -3.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 4.3609 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 1.3915 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 0.3048 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0376 -1.0308 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 0.1218 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4311 0.5911 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 1.5755 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 -1.8362 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 -3.2450 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -1.7562 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 -4.2146 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 -4.1438 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 17 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 31 30 1 6 31 32 1 0 32 33 1 0 31 34 1 0 34 35 1 6 34 36 1 0 36 37 1 0 37 38 1 0 33 2 1 0 36 38 1 6 31 4 1 0 36 6 1 0 34 9 1 0 1 39 1 0 1 40 1 0 1 41 1 0 3 42 1 0 4 43 1 6 6 44 1 1 7 45 1 1 8 46 1 0 9 47 1 1 13 48 1 0 14 49 1 0 15 50 1 0 16 51 1 0 17 52 1 6 18 53 1 1 19 54 1 0 19 55 1 0 19 56 1 0 20 57 1 0 22 58 1 0 22 59 1 0 23 60 1 0 23 61 1 0 25 62 1 0 25 63 1 0 25 64 1 0 26 65 1 0 30 66 1 0 30 67 1 0 32 68 1 0 32 69 1 0 33 70 1 0 33 71 1 0 35 72 1 0 35 73 1 0 35 74 1 0 37 75 1 0 37 76 1 0 M END PDB for NP0004018 (Roridin L)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 -4.437 3.515 -0.306 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.072 2.059 -0.177 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.338 1.682 0.896 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.038 0.245 0.925 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.368 -0.227 2.006 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.402 -1.630 2.018 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.908 -2.033 1.968 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.785 -3.405 1.767 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.566 -1.293 0.685 0.00 0.00 C+0 HETATM 10 O UNK 0 0.536 -1.756 0.005 0.00 0.00 O+0 HETATM 11 C UNK 0 1.259 -2.889 0.005 0.00 0.00 C+0 HETATM 12 O UNK 0 1.266 -3.648 -1.012 0.00 0.00 O+0 HETATM 13 C UNK 0 2.073 -3.341 1.124 0.00 0.00 C+0 HETATM 14 C UNK 0 2.565 -2.578 2.087 0.00 0.00 C+0 HETATM 15 C UNK 0 2.390 -1.137 2.220 0.00 0.00 C+0 HETATM 16 C UNK 0 2.805 -0.196 1.422 0.00 0.00 C+0 HETATM 17 C UNK 0 3.564 -0.335 0.171 0.00 0.00 C+0 HETATM 18 C UNK 0 4.846 -1.153 0.360 0.00 0.00 C+0 HETATM 19 C UNK 0 5.791 -0.343 1.257 0.00 0.00 C+0 HETATM 20 O UNK 0 5.459 -1.190 -0.893 0.00 0.00 O+0 HETATM 21 O UNK 0 4.046 0.920 -0.270 0.00 0.00 O+0 HETATM 22 C UNK 0 3.204 1.448 -1.266 0.00 0.00 C+0 HETATM 23 C UNK 0 2.148 2.252 -0.581 0.00 0.00 C+0 HETATM 24 C UNK 0 1.466 3.232 -1.466 0.00 0.00 C+0 HETATM 25 C UNK 0 2.305 3.740 -2.607 0.00 0.00 C+0 HETATM 26 C UNK 0 0.237 3.622 -1.268 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.667 3.207 -0.211 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.204 4.121 0.520 0.00 0.00 O+0 HETATM 29 O UNK 0 -1.001 1.883 0.075 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.368 0.913 -0.870 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.382 -0.075 -0.416 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.519 -0.062 -1.410 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.489 1.063 -1.168 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.799 -1.468 -0.218 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.478 -2.150 -1.501 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.771 -2.200 0.658 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.150 -3.552 0.555 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.040 -2.509 0.308 0.00 0.00 O+0 HETATM 39 H UNK 0 -3.859 4.016 -1.092 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.227 4.038 0.644 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.535 3.561 -0.476 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.023 2.394 1.636 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.050 -0.265 0.933 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.927 -2.067 2.857 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.384 -1.671 2.848 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.209 -3.932 2.462 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.466 -0.216 1.018 0.00 0.00 H+0 HETATM 48 H UNK 0 2.333 -4.422 1.210 0.00 0.00 H+0 HETATM 49 H UNK 0 3.172 -3.048 2.902 0.00 0.00 H+0 HETATM 50 H UNK 0 1.832 -0.831 3.145 0.00 0.00 H+0 HETATM 51 H UNK 0 2.560 0.847 1.709 0.00 0.00 H+0 HETATM 52 H UNK 0 2.975 -0.717 -0.684 0.00 0.00 H+0 HETATM 53 H UNK 0 4.677 -2.134 0.795 0.00 0.00 H+0 HETATM 54 H UNK 0 6.608 -0.988 1.592 0.00 0.00 H+0 HETATM 55 H UNK 0 5.219 0.126 2.082 0.00 0.00 H+0 HETATM 56 H UNK 0 6.249 0.478 0.648 0.00 0.00 H+0 HETATM 57 H UNK 0 6.224 -0.577 -0.972 0.00 0.00 H+0 HETATM 58 H UNK 0 2.715 0.604 -1.791 0.00 0.00 H+0 HETATM 59 H UNK 0 3.793 2.006 -2.004 0.00 0.00 H+0 HETATM 60 H UNK 0 2.547 2.796 0.323 0.00 0.00 H+0 HETATM 61 H UNK 0 1.360 1.563 -0.225 0.00 0.00 H+0 HETATM 62 H UNK 0 3.308 3.988 -2.206 0.00 0.00 H+0 HETATM 63 H UNK 0 2.342 2.943 -3.374 0.00 0.00 H+0 HETATM 64 H UNK 0 1.859 4.656 -3.041 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.164 4.361 -1.986 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.650 1.391 -1.858 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.457 0.305 -1.168 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.038 -1.031 -1.499 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.054 0.122 -2.413 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.431 0.591 -0.787 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.754 1.575 -2.135 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.254 -1.836 -2.250 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.530 -3.245 -1.457 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.520 -1.756 -1.900 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.019 -4.215 -0.339 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.398 -4.144 1.463 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 33 CONECT 3 2 4 42 CONECT 4 3 5 31 43 CONECT 5 4 6 CONECT 6 5 7 36 44 CONECT 7 6 8 9 45 CONECT 8 7 46 CONECT 9 7 10 34 47 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 48 CONECT 14 13 15 49 CONECT 15 14 16 50 CONECT 16 15 17 51 CONECT 17 16 18 21 52 CONECT 18 17 19 20 53 CONECT 19 18 54 55 56 CONECT 20 18 57 CONECT 21 17 22 CONECT 22 21 23 58 59 CONECT 23 22 24 60 61 CONECT 24 23 25 26 CONECT 25 24 62 63 64 CONECT 26 24 27 65 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 31 66 67 CONECT 31 30 32 34 4 CONECT 32 31 33 68 69 CONECT 33 32 2 70 71 CONECT 34 31 35 36 9 CONECT 35 34 72 73 74 CONECT 36 34 37 38 6 CONECT 37 36 38 75 76 CONECT 38 37 36 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 3 CONECT 43 4 CONECT 44 6 CONECT 45 7 CONECT 46 8 CONECT 47 9 CONECT 48 13 CONECT 49 14 CONECT 50 15 CONECT 51 16 CONECT 52 17 CONECT 53 18 CONECT 54 19 CONECT 55 19 CONECT 56 19 CONECT 57 20 CONECT 58 22 CONECT 59 22 CONECT 60 23 CONECT 61 23 CONECT 62 25 CONECT 63 25 CONECT 64 25 CONECT 65 26 CONECT 66 30 CONECT 67 30 CONECT 68 32 CONECT 69 32 CONECT 70 33 CONECT 71 33 CONECT 72 35 CONECT 73 35 CONECT 74 35 CONECT 75 37 CONECT 76 37 MASTER 0 0 0 0 0 0 0 0 76 0 160 0 END SMILES for NP0004018 (Roridin L)[H]O[C@@]([H])(C([H])([H])[H])[C@]1([H])OC([H])([H])C([H])([H])\C(=C([H])/C(=O)OC([H])([H])[C@]23C([H])([H])C([H])([H])C(=C([H])[C@]2([H])O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C1/[H])[C@@]3(C([H])([H])[H])[C@]21OC1([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0004018 (Roridin L)InChI=1S/C29H38O9/c1-17-9-11-28-15-35-23(32)14-18(2)10-12-34-20(19(3)30)7-5-6-8-22(31)38-25-24(33)26(37-21(28)13-17)29(16-36-29)27(25,28)4/h5-8,13-14,19-21,24-26,30,33H,9-12,15-16H2,1-4H3/b7-5-,8-6-,18-14-/t19-,20+,21-,24-,25+,26+,27+,28+,29+/m0/s1 3D Structure for NP0004018 (Roridin L) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H38O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 530.6140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 530.25158 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1'R,2R,3'S,8'R,12'Z,17'R,18'Z,20'Z,24'S,25'S,27'S)-27'-hydroxy-17'-[(1S)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',12',18',20'-tetraene-11',22'-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1'R,2R,3'S,8'R,12'Z,17'R,18'Z,20'Z,24'S,25'S,27'S)-27'-hydroxy-17'-[(1S)-1-hydroxyethyl]-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0^{3,8}.0^{8,25}]heptacosane]-4',12',18',20'-tetraene-11',22'-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(O)C1OCCC(C)=CC(=O)OCC23CCC(C)=CC2OC2C(O)C(OC(=O)\C=C\C=C\1)C3(C)C21CO1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H38O9/c1-17-9-11-28-15-35-23(32)14-18(2)10-12-34-20(19(3)30)7-5-6-8-22(31)38-25-24(33)26(37-21(28)13-17)29(16-36-29)27(25,28)4/h5-8,13-14,19-21,24-26,30,33H,9-12,15-16H2,1-4H3/b7-5+,8-6+,18-14? | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CXUYRNDRKDXIHC-DHJWFOARSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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