Showing NP-Card for Spliceostatin D (NP0013188)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:37:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:13:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013188 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Spliceostatin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Spliceostatin D is found in Burkholderia sp. FERM BP-3421. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on 2-[(2S,5S,6R)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl]-5-hydroxy-4-methylideneoxan-2-yl]acetic acid (PMID: 25098528) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013188 (Spliceostatin D)Mrv1652307042106553D 78 79 0 0 0 0 999 V2000 -8.1923 -2.5872 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4285 -2.0269 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7701 -0.6582 0.3229 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4622 0.0858 0.4297 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5949 1.5496 0.6712 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2894 1.9223 1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7179 1.0369 2.6744 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4867 3.2518 2.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7108 -0.5722 1.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2076 -1.7583 0.9415 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1747 -1.5627 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9612 -1.2683 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 -1.0549 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0172 -1.1445 -2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -0.7609 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -0.5279 -0.9727 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0188 0.8448 -0.7492 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1144 1.0529 -1.5853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 2.4335 -1.5304 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1286 2.9078 -2.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 2.7141 -0.2372 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2898 1.9350 -0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5168 2.5329 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4045 3.8474 0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8409 2.0922 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3328 0.8965 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5228 -0.3086 0.1082 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8149 -0.6714 1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5102 -1.3568 -0.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4918 -2.0822 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4866 -3.1622 -1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6003 -1.8055 -2.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 2.4090 0.8821 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3589 1.1042 0.6972 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1241 -0.0299 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2586 -2.7068 0.4112 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6635 -3.5659 1.4546 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0464 -2.0810 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9554 -3.6004 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1919 -0.7984 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4898 -0.1514 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9062 -0.1279 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5929 2.0309 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1671 1.9661 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3858 3.6031 2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 -2.2843 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4424 -1.6633 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 -1.1823 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0056 -1.4197 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 -1.9196 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -0.1547 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -0.6881 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 -0.6033 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 -1.3263 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 1.5746 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 2.9513 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 3.9957 -2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 2.5327 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 2.4859 -3.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 3.7853 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 0.9201 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6288 2.8788 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4182 0.7732 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8679 -0.2637 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3869 0.2286 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6301 -1.0236 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0324 -1.4255 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7163 -3.6691 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4167 -2.6873 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1190 -3.9137 -2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 2.3699 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 3.2519 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 1.1922 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -0.7345 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 -0.5313 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 0.4229 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7638 -3.3630 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1417 -4.3563 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 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 2 0 0 0 0 6 8 1 0 0 0 0 4 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 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 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 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 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 21 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 10 36 1 0 0 0 0 36 37 1 0 0 0 0 36 2 1 0 0 0 0 34 17 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 6 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 8 45 1 0 0 0 0 10 46 1 1 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 6 0 0 0 19 56 1 1 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 6 0 0 0 22 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 6 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 1 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 6 0 0 0 37 78 1 0 0 0 0 M END 3D MOL for NP0013188 (Spliceostatin D)RDKit 3D 78 79 0 0 0 0 0 0 0 0999 V2000 -8.1923 -2.5872 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4285 -2.0269 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7701 -0.6582 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4622 0.0858 0.4297 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5949 1.5496 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2894 1.9223 1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7179 1.0369 2.6744 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4867 3.2518 2.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7108 -0.5722 1.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2076 -1.7583 0.9415 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1747 -1.5627 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9612 -1.2683 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 -1.0549 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0172 -1.1445 -2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -0.7609 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -0.5279 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 0.8448 -0.7492 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1144 1.0529 -1.5853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 2.4335 -1.5304 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1286 2.9078 -2.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 2.7141 -0.2372 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2898 1.9350 -0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5168 2.5329 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4045 3.8474 0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8409 2.0922 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3328 0.8965 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5228 -0.3086 0.1082 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8149 -0.6714 1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5102 -1.3568 -0.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4918 -2.0822 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4866 -3.1622 -1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6003 -1.8055 -2.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 2.4090 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 1.1042 0.6972 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1241 -0.0299 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2586 -2.7068 0.4112 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6635 -3.5659 1.4546 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0464 -2.0810 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9554 -3.6004 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1919 -0.7984 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4898 -0.1514 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9062 -0.1279 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5929 2.0309 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1671 1.9661 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3858 3.6031 2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 -2.2843 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4424 -1.6633 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 -1.1823 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0056 -1.4197 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 -1.9196 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -0.1547 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -0.6881 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 -0.6033 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 -1.3263 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 1.5746 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 2.9513 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 3.9957 -2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 2.5327 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 2.4859 -3.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 3.7853 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 0.9201 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6288 2.8788 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4182 0.7732 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8679 -0.2637 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3869 0.2286 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6301 -1.0236 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0324 -1.4255 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7163 -3.6691 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4167 -2.6873 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1190 -3.9137 -2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 2.3699 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 3.2519 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 1.1922 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -0.7345 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 -0.5313 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 0.4229 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7638 -3.3630 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1417 -4.3563 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 1 0 17 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 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 30 32 2 0 21 33 1 0 33 34 1 0 34 35 1 0 10 36 1 0 36 37 1 0 36 2 1 0 34 17 1 0 1 38 1 0 1 39 1 0 3 40 1 0 3 41 1 0 4 42 1 6 5 43 1 0 5 44 1 0 8 45 1 0 10 46 1 1 11 47 1 0 12 48 1 0 14 49 1 0 14 50 1 0 14 51 1 0 15 52 1 0 16 53 1 0 16 54 1 0 17 55 1 6 19 56 1 1 20 57 1 0 20 58 1 0 20 59 1 0 21 60 1 6 22 61 1 0 25 62 1 0 26 63 1 0 27 64 1 6 28 65 1 0 28 66 1 0 28 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 33 71 1 0 33 72 1 0 34 73 1 1 35 74 1 0 35 75 1 0 35 76 1 0 36 77 1 6 37 78 1 0 M END 3D SDF for NP0013188 (Spliceostatin D)Mrv1652307042106553D 78 79 0 0 0 0 999 V2000 -8.1923 -2.5872 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4285 -2.0269 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7701 -0.6582 0.3229 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4622 0.0858 0.4297 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5949 1.5496 0.6712 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2894 1.9223 1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7179 1.0369 2.6744 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4867 3.2518 2.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7108 -0.5722 1.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2076 -1.7583 0.9415 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1747 -1.5627 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9612 -1.2683 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 -1.0549 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0172 -1.1445 -2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -0.7609 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -0.5279 -0.9727 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0188 0.8448 -0.7492 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1144 1.0529 -1.5853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 2.4335 -1.5304 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1286 2.9078 -2.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 2.7141 -0.2372 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2898 1.9350 -0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5168 2.5329 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4045 3.8474 0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8409 2.0922 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3328 0.8965 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5228 -0.3086 0.1082 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8149 -0.6714 1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5102 -1.3568 -0.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4918 -2.0822 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4866 -3.1622 -1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6003 -1.8055 -2.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 2.4090 0.8821 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3589 1.1042 0.6972 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1241 -0.0299 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2586 -2.7068 0.4112 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6635 -3.5659 1.4546 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0464 -2.0810 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9554 -3.6004 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1919 -0.7984 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4898 -0.1514 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9062 -0.1279 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5929 2.0309 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1671 1.9661 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3858 3.6031 2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 -2.2843 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4424 -1.6633 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 -1.1823 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0056 -1.4197 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 -1.9196 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -0.1547 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -0.6881 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 -0.6033 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 -1.3263 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 1.5746 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 2.9513 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 3.9957 -2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 2.5327 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 2.4859 -3.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 3.7853 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 0.9201 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6288 2.8788 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4182 0.7732 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8679 -0.2637 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3869 0.2286 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6301 -1.0236 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0324 -1.4255 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7163 -3.6691 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4167 -2.6873 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1190 -3.9137 -2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 2.3699 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 3.2519 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 1.1922 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -0.7345 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 -0.5313 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 0.4229 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7638 -3.3630 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1417 -4.3563 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 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 2 0 0 0 0 6 8 1 0 0 0 0 4 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 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 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 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 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 21 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 10 36 1 0 0 0 0 36 37 1 0 0 0 0 36 2 1 0 0 0 0 34 17 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 6 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 8 45 1 0 0 0 0 10 46 1 1 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 6 0 0 0 19 56 1 1 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 6 0 0 0 22 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 6 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 1 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 6 0 0 0 37 78 1 0 0 0 0 M END > <DATABASE_ID> NP0013188 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@@]1([H])O[C@]([H])(C(\[H])=C(/[H])\C(=C(/[H])C([H])([H])[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)C(\[H])=C(\[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])C(=C([H])[H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H41NO8/c1-16(8-11-25-28(34)18(3)13-22(37-25)15-27(32)33)7-10-24-17(2)14-23(20(5)36-24)29-26(31)12-9-19(4)35-21(6)30/h7-9,11-12,17,19-20,22-25,28,34H,3,10,13-15H2,1-2,4-6H3,(H,29,31)(H,32,33)/b11-8+,12-9-,16-7+/t17-,19-,20+,22-,23+,24-,25+,28-/m0/s1 > <INCHI_KEY> PLEGVOTUAFLKRN-ISBBSCLOSA-N > <FORMULA> C28H41NO8 > <MOLECULAR_WEIGHT> 519.635 > <EXACT_MASS> 519.283217284 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 78 > <JCHEM_AVERAGE_POLARIZABILITY> 57.81473408578675 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(2S,5S,6R)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[(2Z,4S)-4-(acetyloxy)pent-2-enamido]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl]-5-hydroxy-4-methylideneoxan-2-yl]acetic acid > <ALOGPS_LOGP> 2.92 > <JCHEM_LOGP> 2.4179007366666663 > <ALOGPS_LOGS> -4.82 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.56180006894678 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.44917597451148 > <JCHEM_PKA_STRONGEST_BASIC> -0.14060346200498375 > <JCHEM_POLAR_SURFACE_AREA> 131.39000000000001 > <JCHEM_REFRACTIVITY> 140.3618 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.81e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2S,5S,6R)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[(2Z,4S)-4-(acetyloxy)pent-2-enamido]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl]-5-hydroxy-4-methylideneoxan-2-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013188 (Spliceostatin D)RDKit 3D 78 79 0 0 0 0 0 0 0 0999 V2000 -8.1923 -2.5872 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4285 -2.0269 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7701 -0.6582 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4622 0.0858 0.4297 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5949 1.5496 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2894 1.9223 1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7179 1.0369 2.6744 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4867 3.2518 2.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7108 -0.5722 1.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2076 -1.7583 0.9415 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1747 -1.5627 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9612 -1.2683 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 -1.0549 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0172 -1.1445 -2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -0.7609 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -0.5279 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 0.8448 -0.7492 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1144 1.0529 -1.5853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 2.4335 -1.5304 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1286 2.9078 -2.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 2.7141 -0.2372 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2898 1.9350 -0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5168 2.5329 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4045 3.8474 0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8409 2.0922 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3328 0.8965 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5228 -0.3086 0.1082 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8149 -0.6714 1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5102 -1.3568 -0.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4918 -2.0822 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4866 -3.1622 -1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6003 -1.8055 -2.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0941 2.4090 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 1.1042 0.6972 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1241 -0.0299 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2586 -2.7068 0.4112 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6635 -3.5659 1.4546 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0464 -2.0810 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9554 -3.6004 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1919 -0.7984 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4898 -0.1514 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9062 -0.1279 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5929 2.0309 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1671 1.9661 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3858 3.6031 2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 -2.2843 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4424 -1.6633 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 -1.1823 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0056 -1.4197 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 -1.9196 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -0.1547 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -0.6881 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 -0.6033 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 -1.3263 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 1.5746 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 2.9513 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 3.9957 -2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 2.5327 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 2.4859 -3.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 3.7853 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 0.9201 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6288 2.8788 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4182 0.7732 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8679 -0.2637 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3869 0.2286 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6301 -1.0236 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0324 -1.4255 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7163 -3.6691 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4167 -2.6873 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1190 -3.9137 -2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 2.3699 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 3.2519 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 1.1922 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -0.7345 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 -0.5313 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 0.4229 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7638 -3.3630 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1417 -4.3563 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 1 0 17 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 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 30 32 2 0 21 33 1 0 33 34 1 0 34 35 1 0 10 36 1 0 36 37 1 0 36 2 1 0 34 17 1 0 1 38 1 0 1 39 1 0 3 40 1 0 3 41 1 0 4 42 1 6 5 43 1 0 5 44 1 0 8 45 1 0 10 46 1 1 11 47 1 0 12 48 1 0 14 49 1 0 14 50 1 0 14 51 1 0 15 52 1 0 16 53 1 0 16 54 1 0 17 55 1 6 19 56 1 1 20 57 1 0 20 58 1 0 20 59 1 0 21 60 1 6 22 61 1 0 25 62 1 0 26 63 1 0 27 64 1 6 28 65 1 0 28 66 1 0 28 67 1 0 31 68 1 0 31 69 1 0 31 70 1 0 33 71 1 0 33 72 1 0 34 73 1 1 35 74 1 0 35 75 1 0 35 76 1 0 36 77 1 6 37 78 1 0 M END PDB for NP0013188 (Spliceostatin D)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 -8.192 -2.587 -1.071 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.428 -2.027 -0.153 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.770 -0.658 0.323 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.462 0.086 0.430 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.595 1.550 0.671 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.289 1.922 1.898 0.00 0.00 C+0 HETATM 7 O UNK 0 -7.718 1.037 2.674 0.00 0.00 O+0 HETATM 8 O UNK 0 -7.487 3.252 2.226 0.00 0.00 O+0 HETATM 9 O UNK 0 -5.711 -0.572 1.416 0.00 0.00 O+0 HETATM 10 C UNK 0 -5.208 -1.758 0.942 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.175 -1.563 -0.130 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.961 -1.268 0.288 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.879 -1.055 -0.622 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.017 -1.145 -2.087 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.684 -0.761 -0.097 0.00 0.00 C+0 HETATM 16 C UNK 0 0.478 -0.528 -0.973 0.00 0.00 C+0 HETATM 17 C UNK 0 1.019 0.845 -0.749 0.00 0.00 C+0 HETATM 18 O UNK 0 2.114 1.053 -1.585 0.00 0.00 O+0 HETATM 19 C UNK 0 2.367 2.434 -1.530 0.00 0.00 C+0 HETATM 20 C UNK 0 3.129 2.908 -2.737 0.00 0.00 C+0 HETATM 21 C UNK 0 3.047 2.714 -0.237 0.00 0.00 C+0 HETATM 22 N UNK 0 4.290 1.935 -0.074 0.00 0.00 N+0 HETATM 23 C UNK 0 5.517 2.533 0.183 0.00 0.00 C+0 HETATM 24 O UNK 0 5.404 3.847 0.261 0.00 0.00 O+0 HETATM 25 C UNK 0 6.841 2.092 0.379 0.00 0.00 C+0 HETATM 26 C UNK 0 7.333 0.897 0.361 0.00 0.00 C+0 HETATM 27 C UNK 0 6.523 -0.309 0.108 0.00 0.00 C+0 HETATM 28 C UNK 0 5.815 -0.671 1.401 0.00 0.00 C+0 HETATM 29 O UNK 0 7.510 -1.357 -0.134 0.00 0.00 O+0 HETATM 30 C UNK 0 7.492 -2.082 -1.310 0.00 0.00 C+0 HETATM 31 C UNK 0 8.487 -3.162 -1.594 0.00 0.00 C+0 HETATM 32 O UNK 0 6.600 -1.806 -2.152 0.00 0.00 O+0 HETATM 33 C UNK 0 2.094 2.409 0.882 0.00 0.00 C+0 HETATM 34 C UNK 0 1.359 1.104 0.697 0.00 0.00 C+0 HETATM 35 C UNK 0 2.124 -0.030 1.343 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.259 -2.707 0.411 0.00 0.00 C+0 HETATM 37 O UNK 0 -6.664 -3.566 1.455 0.00 0.00 O+0 HETATM 38 H UNK 0 -9.046 -2.081 -1.477 0.00 0.00 H+0 HETATM 39 H UNK 0 -7.955 -3.600 -1.436 0.00 0.00 H+0 HETATM 40 H UNK 0 -8.192 -0.798 1.344 0.00 0.00 H+0 HETATM 41 H UNK 0 -8.490 -0.151 -0.353 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.906 -0.128 -0.529 0.00 0.00 H+0 HETATM 43 H UNK 0 -5.593 2.031 0.597 0.00 0.00 H+0 HETATM 44 H UNK 0 -7.167 1.966 -0.209 0.00 0.00 H+0 HETATM 45 H UNK 0 -8.386 3.603 2.540 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.699 -2.284 1.773 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.442 -1.663 -1.158 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.771 -1.182 1.373 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.006 -1.420 -2.438 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.304 -1.920 -2.489 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.753 -0.155 -2.532 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.547 -0.688 0.980 0.00 0.00 H+0 HETATM 53 H UNK 0 0.150 -0.603 -2.027 0.00 0.00 H+0 HETATM 54 H UNK 0 1.239 -1.326 -0.823 0.00 0.00 H+0 HETATM 55 H UNK 0 0.242 1.575 -1.054 0.00 0.00 H+0 HETATM 56 H UNK 0 1.388 2.951 -1.516 0.00 0.00 H+0 HETATM 57 H UNK 0 3.061 3.996 -2.795 0.00 0.00 H+0 HETATM 58 H UNK 0 4.181 2.533 -2.742 0.00 0.00 H+0 HETATM 59 H UNK 0 2.630 2.486 -3.634 0.00 0.00 H+0 HETATM 60 H UNK 0 3.345 3.785 -0.145 0.00 0.00 H+0 HETATM 61 H UNK 0 4.168 0.920 -0.162 0.00 0.00 H+0 HETATM 62 H UNK 0 7.629 2.879 0.589 0.00 0.00 H+0 HETATM 63 H UNK 0 8.418 0.773 0.548 0.00 0.00 H+0 HETATM 64 H UNK 0 5.868 -0.264 -0.758 0.00 0.00 H+0 HETATM 65 H UNK 0 5.387 0.229 1.884 0.00 0.00 H+0 HETATM 66 H UNK 0 6.630 -1.024 2.097 0.00 0.00 H+0 HETATM 67 H UNK 0 5.032 -1.426 1.255 0.00 0.00 H+0 HETATM 68 H UNK 0 8.716 -3.669 -0.632 0.00 0.00 H+0 HETATM 69 H UNK 0 9.417 -2.687 -1.982 0.00 0.00 H+0 HETATM 70 H UNK 0 8.119 -3.914 -2.292 0.00 0.00 H+0 HETATM 71 H UNK 0 2.629 2.370 1.876 0.00 0.00 H+0 HETATM 72 H UNK 0 1.378 3.252 0.967 0.00 0.00 H+0 HETATM 73 H UNK 0 0.398 1.192 1.244 0.00 0.00 H+0 HETATM 74 H UNK 0 2.559 -0.735 0.605 0.00 0.00 H+0 HETATM 75 H UNK 0 1.536 -0.531 2.136 0.00 0.00 H+0 HETATM 76 H UNK 0 2.998 0.423 1.897 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.764 -3.363 -0.334 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.142 -4.356 1.085 0.00 0.00 H+0 CONECT 1 2 38 39 CONECT 2 1 3 36 CONECT 3 2 4 40 41 CONECT 4 3 5 9 42 CONECT 5 4 6 43 44 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 45 CONECT 9 4 10 CONECT 10 9 11 36 46 CONECT 11 10 12 47 CONECT 12 11 13 48 CONECT 13 12 14 15 CONECT 14 13 49 50 51 CONECT 15 13 16 52 CONECT 16 15 17 53 54 CONECT 17 16 18 34 55 CONECT 18 17 19 CONECT 19 18 20 21 56 CONECT 20 19 57 58 59 CONECT 21 19 22 33 60 CONECT 22 21 23 61 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 62 CONECT 26 25 27 63 CONECT 27 26 28 29 64 CONECT 28 27 65 66 67 CONECT 29 27 30 CONECT 30 29 31 32 CONECT 31 30 68 69 70 CONECT 32 30 CONECT 33 21 34 71 72 CONECT 34 33 35 17 73 CONECT 35 34 74 75 76 CONECT 36 10 37 2 77 CONECT 37 36 78 CONECT 38 1 CONECT 39 1 CONECT 40 3 CONECT 41 3 CONECT 42 4 CONECT 43 5 CONECT 44 5 CONECT 45 8 CONECT 46 10 CONECT 47 11 CONECT 48 12 CONECT 49 14 CONECT 50 14 CONECT 51 14 CONECT 52 15 CONECT 53 16 CONECT 54 16 CONECT 55 17 CONECT 56 19 CONECT 57 20 CONECT 58 20 CONECT 59 20 CONECT 60 21 CONECT 61 22 CONECT 62 25 CONECT 63 26 CONECT 64 27 CONECT 65 28 CONECT 66 28 CONECT 67 28 CONECT 68 31 CONECT 69 31 CONECT 70 31 CONECT 71 33 CONECT 72 33 CONECT 73 34 CONECT 74 35 CONECT 75 35 CONECT 76 35 CONECT 77 36 CONECT 78 37 MASTER 0 0 0 0 0 0 0 0 78 0 158 0 END SMILES for NP0013188 (Spliceostatin D)[H]OC(=O)C([H])([H])[C@@]1([H])O[C@]([H])(C(\[H])=C(/[H])\C(=C(/[H])C([H])([H])[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)C(\[H])=C(\[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])C(=C([H])[H])C1([H])[H] INCHI for NP0013188 (Spliceostatin D)InChI=1S/C28H41NO8/c1-16(8-11-25-28(34)18(3)13-22(37-25)15-27(32)33)7-10-24-17(2)14-23(20(5)36-24)29-26(31)12-9-19(4)35-21(6)30/h7-9,11-12,17,19-20,22-25,28,34H,3,10,13-15H2,1-2,4-6H3,(H,29,31)(H,32,33)/b11-8+,12-9-,16-7+/t17-,19-,20+,22-,23+,24-,25+,28-/m0/s1 3D Structure for NP0013188 (Spliceostatin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C28H41NO8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 519.6350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 519.28322 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(2S,5S,6R)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[(2Z,4S)-4-(acetyloxy)pent-2-enamido]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl]-5-hydroxy-4-methylideneoxan-2-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2S,5S,6R)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[(2Z,4S)-4-(acetyloxy)pent-2-enamido]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dien-1-yl]-5-hydroxy-4-methylideneoxan-2-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](OC(C)=O)\C=C/C(=O)N[C@@H]1C[C@H](C)[C@H](C\C=C(/C)\C=C\[C@H]2O[C@H](CC(O)=O)CC(=C)[C@@H]2O)O[C@@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H41NO8/c1-16(8-11-25-28(34)18(3)13-22(37-25)15-27(32)33)7-10-24-17(2)14-23(20(5)36-24)29-26(31)12-9-19(4)35-21(6)30/h7-9,11-12,17,19-20,22-25,28,34H,3,10,13-15H2,1-2,4-6H3,(H,29,31)(H,32,33)/b11-8+,12-9-,16-7+/t17-,19-,20+,22-,23+,24-,25+,28-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PLEGVOTUAFLKRN-ISBBSCLOSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA018576 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 58112409 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 90123874 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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