Showing NP-Card for Spliceostatin I (NP0017934)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:34:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:26:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0017934 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Spliceostatin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Spliceostatin I is found in Pseudomonas. It was first documented in 2018 (PMID: 29666478). Based on a literature review very few articles have been published on Spliceostatin I. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0017934 (Spliceostatin I)Mrv1652307042107383D 87 88 0 0 0 0 999 V2000 7.1820 0.7387 -2.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2319 1.6177 -2.0211 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3985 1.1984 -0.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1618 1.3284 -0.0351 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3310 0.8790 1.3818 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3037 1.6933 1.9833 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0506 0.9757 2.1743 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0100 0.0156 1.6384 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0136 0.8413 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 0.5959 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 1.3269 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 2.4388 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 0.9504 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7197 1.6360 0.0370 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5546 0.7120 -0.7910 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6054 1.4436 -1.3419 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 0.6093 -2.3013 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9175 1.3659 -3.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0289 -0.3705 -1.5569 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9384 0.2825 -0.6289 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3369 0.0270 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7580 -0.7819 -1.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2083 0.6893 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5063 0.4553 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1899 -0.4824 -0.6269 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3123 0.1095 -2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5334 -0.6292 -0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0291 -1.8622 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4235 -2.0350 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2592 -2.8529 0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1021 -1.2577 -0.7601 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9964 -0.5045 -0.0615 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3139 -0.2933 1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5338 -0.8938 0.7313 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6942 -1.5111 1.1399 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4802 -2.4069 2.3413 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7365 -3.0619 2.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8197 -2.8775 2.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7585 -3.9184 3.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8098 -0.5414 1.4734 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4673 0.7003 -3.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1569 -0.2707 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1959 1.2395 -2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1786 1.6171 -2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8670 2.6818 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8681 2.4001 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 0.7636 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9948 2.6415 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 2.0399 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2319 0.7636 3.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 -0.5592 2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 1.6256 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 -0.2294 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 2.2064 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 2.7111 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 3.3799 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 0.1245 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 2.4027 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 2.2479 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 0.3823 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 0.0510 -2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3135 2.3392 -3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6845 0.7171 -3.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 1.6104 -4.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 -1.0247 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5798 0.9665 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8011 1.4101 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0777 1.0162 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7576 -1.4818 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6981 1.0107 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1585 -0.6883 -2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3729 0.4535 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0714 -1.1985 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8504 -2.9491 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4310 -2.1778 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 -2.0674 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 -1.7282 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1140 -1.2172 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 0.6974 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 -0.5011 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 -1.0567 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0392 -2.1394 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 -3.2004 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 -1.7382 3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5810 -3.9816 4.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7081 -0.7262 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1621 -0.6772 2.5364 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 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 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 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 19 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 8 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 35 40 1 0 0 0 0 40 5 1 0 0 0 0 32 15 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 8 51 1 1 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 6 0 0 0 17 61 1 6 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 65 1 6 0 0 0 20 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 6 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 1 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 35 82 1 6 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 39 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 M END 3D MOL for NP0017934 (Spliceostatin I)RDKit 3D 87 88 0 0 0 0 0 0 0 0999 V2000 7.1820 0.7387 -2.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2319 1.6177 -2.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3985 1.1984 -0.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1618 1.3284 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3310 0.8790 1.3818 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3037 1.6933 1.9833 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0506 0.9757 2.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0100 0.0156 1.6384 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0136 0.8413 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 0.5959 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 1.3269 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 2.4388 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 0.9504 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7197 1.6360 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 0.7120 -0.7910 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6054 1.4436 -1.3419 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 0.6093 -2.3013 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9175 1.3659 -3.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0289 -0.3705 -1.5569 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9384 0.2825 -0.6289 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3369 0.0270 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7580 -0.7819 -1.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2083 0.6893 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5063 0.4553 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1899 -0.4824 -0.6269 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3123 0.1095 -2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5334 -0.6292 -0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0291 -1.8622 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4235 -2.0350 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2592 -2.8529 0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1021 -1.2577 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 -0.5045 -0.0615 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3139 -0.2933 1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5338 -0.8938 0.7313 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6942 -1.5111 1.1399 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4802 -2.4069 2.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7365 -3.0619 2.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8197 -2.8775 2.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7585 -3.9184 3.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8098 -0.5414 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4673 0.7003 -3.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1569 -0.2707 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1959 1.2395 -2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1786 1.6171 -2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8670 2.6818 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8681 2.4001 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 0.7636 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9948 2.6415 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 2.0399 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2319 0.7636 3.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 -0.5592 2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 1.6256 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 -0.2294 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 2.2064 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 2.7111 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 3.3799 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 0.1245 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 2.4027 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 2.2479 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 0.3823 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 0.0510 -2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3135 2.3392 -3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6845 0.7171 -3.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 1.6104 -4.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 -1.0247 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5798 0.9665 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8011 1.4101 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0777 1.0162 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7576 -1.4818 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6981 1.0107 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1585 -0.6883 -2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3729 0.4535 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0714 -1.1985 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8504 -2.9491 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4310 -2.1778 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 -2.0674 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 -1.7282 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1140 -1.2172 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 0.6974 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 -0.5011 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 -1.0567 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0392 -2.1394 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 -3.2004 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 -1.7382 3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5810 -3.9816 4.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7081 -0.7262 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1621 -0.6772 2.5364 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 1 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 2 0 19 31 1 0 31 32 1 0 32 33 1 0 8 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 35 40 1 0 40 5 1 0 32 15 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 4 46 1 0 4 47 1 0 6 48 1 0 7 49 1 0 7 50 1 0 8 51 1 1 9 52 1 0 10 53 1 0 12 54 1 0 12 55 1 0 12 56 1 0 13 57 1 0 14 58 1 0 14 59 1 0 15 60 1 6 17 61 1 6 18 62 1 0 18 63 1 0 18 64 1 0 19 65 1 6 20 66 1 0 23 67 1 0 24 68 1 0 25 69 1 6 26 70 1 0 26 71 1 0 26 72 1 0 29 73 1 0 29 74 1 0 29 75 1 0 31 76 1 0 31 77 1 0 32 78 1 1 33 79 1 0 33 80 1 0 33 81 1 0 35 82 1 6 36 83 1 0 36 84 1 0 39 85 1 0 40 86 1 0 40 87 1 0 M END 3D SDF for NP0017934 (Spliceostatin I)Mrv1652307042107383D 87 88 0 0 0 0 999 V2000 7.1820 0.7387 -2.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2319 1.6177 -2.0211 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3985 1.1984 -0.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1618 1.3284 -0.0351 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3310 0.8790 1.3818 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3037 1.6933 1.9833 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0506 0.9757 2.1743 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0100 0.0156 1.6384 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0136 0.8413 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 0.5959 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 1.3269 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 2.4388 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 0.9504 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7197 1.6360 0.0370 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5546 0.7120 -0.7910 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6054 1.4436 -1.3419 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 0.6093 -2.3013 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9175 1.3659 -3.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0289 -0.3705 -1.5569 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9384 0.2825 -0.6289 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3369 0.0270 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7580 -0.7819 -1.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2083 0.6893 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5063 0.4553 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1899 -0.4824 -0.6269 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3123 0.1095 -2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5334 -0.6292 -0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0291 -1.8622 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4235 -2.0350 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2592 -2.8529 0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1021 -1.2577 -0.7601 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9964 -0.5045 -0.0615 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3139 -0.2933 1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5338 -0.8938 0.7313 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6942 -1.5111 1.1399 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4802 -2.4069 2.3413 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7365 -3.0619 2.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8197 -2.8775 2.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7585 -3.9184 3.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8098 -0.5414 1.4734 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4673 0.7003 -3.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1569 -0.2707 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1959 1.2395 -2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1786 1.6171 -2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8670 2.6818 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8681 2.4001 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 0.7636 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9948 2.6415 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 2.0399 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2319 0.7636 3.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 -0.5592 2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 1.6256 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 -0.2294 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 2.2064 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 2.7111 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 3.3799 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 0.1245 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 2.4027 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 2.2479 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 0.3823 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 0.0510 -2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3135 2.3392 -3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6845 0.7171 -3.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 1.6104 -4.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 -1.0247 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5798 0.9665 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8011 1.4101 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0777 1.0162 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7576 -1.4818 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6981 1.0107 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1585 -0.6883 -2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3729 0.4535 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0714 -1.1985 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8504 -2.9491 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4310 -2.1778 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 -2.0674 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 -1.7282 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1140 -1.2172 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 0.6974 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 -0.5011 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 -1.0567 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0392 -2.1394 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 -3.2004 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 -1.7382 3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5810 -3.9816 4.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7081 -0.7262 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1621 -0.6772 2.5364 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 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 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 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 19 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 8 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 35 40 1 0 0 0 0 40 5 1 0 0 0 0 32 15 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 8 51 1 1 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 60 1 6 0 0 0 17 61 1 6 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 65 1 6 0 0 0 20 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 6 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 1 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 35 82 1 6 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 39 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 M END > <DATABASE_ID> NP0017934 > <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])([H])[C@](O[H])(C([H])([H])OC([H])([H])C([H])([H])[H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H47NO9/c1-7-37-18-30(36)16-24(40-25(17-30)15-29(34)35)11-8-19(2)9-12-27-20(3)14-26(22(5)39-27)31-28(33)13-10-21(4)38-23(6)32/h8-11,13,20-22,24-27,36H,7,12,14-18H2,1-6H3,(H,31,33)(H,34,35)/b11-8+,13-10-,19-9+/t20-,21-,22+,24+,25+,26+,27-,30+/m0/s1 > <INCHI_KEY> NKLPZQAWQLQCMZ-ZTWZSWBNSA-N > <FORMULA> C30H47NO9 > <MOLECULAR_WEIGHT> 565.704 > <EXACT_MASS> 565.325082097 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 87 > <JCHEM_AVERAGE_POLARIZABILITY> 64.04824274907685 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(2S,4S,6S)-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]-4-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid > <ALOGPS_LOGP> 2.90 > <JCHEM_LOGP> 2.0988182193333342 > <ALOGPS_LOGS> -5.01 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.833971112210062 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.4706382113948155 > <JCHEM_PKA_STRONGEST_BASIC> -0.14055775653634728 > <JCHEM_POLAR_SURFACE_AREA> 140.62 > <JCHEM_REFRACTIVITY> 152.09220000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.57e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2S,4S,6S)-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]-4-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0017934 (Spliceostatin I)RDKit 3D 87 88 0 0 0 0 0 0 0 0999 V2000 7.1820 0.7387 -2.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2319 1.6177 -2.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3985 1.1984 -0.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1618 1.3284 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3310 0.8790 1.3818 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3037 1.6933 1.9833 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0506 0.9757 2.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0100 0.0156 1.6384 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0136 0.8413 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 0.5959 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 1.3269 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 2.4388 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 0.9504 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7197 1.6360 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 0.7120 -0.7910 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6054 1.4436 -1.3419 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 0.6093 -2.3013 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9175 1.3659 -3.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0289 -0.3705 -1.5569 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9384 0.2825 -0.6289 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3369 0.0270 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7580 -0.7819 -1.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2083 0.6893 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5063 0.4553 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1899 -0.4824 -0.6269 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3123 0.1095 -2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5334 -0.6292 -0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0291 -1.8622 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4235 -2.0350 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2592 -2.8529 0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1021 -1.2577 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 -0.5045 -0.0615 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3139 -0.2933 1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5338 -0.8938 0.7313 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6942 -1.5111 1.1399 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4802 -2.4069 2.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7365 -3.0619 2.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8197 -2.8775 2.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7585 -3.9184 3.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8098 -0.5414 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4673 0.7003 -3.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1569 -0.2707 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1959 1.2395 -2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1786 1.6171 -2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8670 2.6818 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8681 2.4001 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 0.7636 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9948 2.6415 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 2.0399 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2319 0.7636 3.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 -0.5592 2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 1.6256 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 -0.2294 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 2.2064 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 2.7111 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 3.3799 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 0.1245 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 2.4027 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 2.2479 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 0.3823 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 0.0510 -2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3135 2.3392 -3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6845 0.7171 -3.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 1.6104 -4.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 -1.0247 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5798 0.9665 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8011 1.4101 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0777 1.0162 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7576 -1.4818 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6981 1.0107 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1585 -0.6883 -2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3729 0.4535 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0714 -1.1985 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8504 -2.9491 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4310 -2.1778 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 -2.0674 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 -1.7282 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1140 -1.2172 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 0.6974 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 -0.5011 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 -1.0567 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0392 -2.1394 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 -3.2004 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 -1.7382 3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5810 -3.9816 4.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7081 -0.7262 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1621 -0.6772 2.5364 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 1 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 2 0 19 31 1 0 31 32 1 0 32 33 1 0 8 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 35 40 1 0 40 5 1 0 32 15 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 4 46 1 0 4 47 1 0 6 48 1 0 7 49 1 0 7 50 1 0 8 51 1 1 9 52 1 0 10 53 1 0 12 54 1 0 12 55 1 0 12 56 1 0 13 57 1 0 14 58 1 0 14 59 1 0 15 60 1 6 17 61 1 6 18 62 1 0 18 63 1 0 18 64 1 0 19 65 1 6 20 66 1 0 23 67 1 0 24 68 1 0 25 69 1 6 26 70 1 0 26 71 1 0 26 72 1 0 29 73 1 0 29 74 1 0 29 75 1 0 31 76 1 0 31 77 1 0 32 78 1 1 33 79 1 0 33 80 1 0 33 81 1 0 35 82 1 6 36 83 1 0 36 84 1 0 39 85 1 0 40 86 1 0 40 87 1 0 M END PDB for NP0017934 (Spliceostatin I)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 7.182 0.739 -2.688 0.00 0.00 C+0 HETATM 2 C UNK 0 8.232 1.618 -2.021 0.00 0.00 C+0 HETATM 3 O UNK 0 8.399 1.198 -0.695 0.00 0.00 O+0 HETATM 4 C UNK 0 7.162 1.328 -0.035 0.00 0.00 C+0 HETATM 5 C UNK 0 7.331 0.879 1.382 0.00 0.00 C+0 HETATM 6 O UNK 0 8.304 1.693 1.983 0.00 0.00 O+0 HETATM 7 C UNK 0 6.051 0.976 2.174 0.00 0.00 C+0 HETATM 8 C UNK 0 5.010 0.016 1.638 0.00 0.00 C+0 HETATM 9 C UNK 0 4.014 0.841 0.913 0.00 0.00 C+0 HETATM 10 C UNK 0 2.727 0.596 1.055 0.00 0.00 C+0 HETATM 11 C UNK 0 1.664 1.327 0.404 0.00 0.00 C+0 HETATM 12 C UNK 0 1.920 2.439 -0.492 0.00 0.00 C+0 HETATM 13 C UNK 0 0.416 0.950 0.654 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.720 1.636 0.037 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.555 0.712 -0.791 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.605 1.444 -1.342 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.176 0.609 -2.301 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.918 1.366 -3.368 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.029 -0.371 -1.557 0.00 0.00 C+0 HETATM 20 N UNK 0 -4.938 0.283 -0.629 0.00 0.00 N+0 HETATM 21 C UNK 0 -6.337 0.027 -0.632 0.00 0.00 C+0 HETATM 22 O UNK 0 -6.758 -0.782 -1.464 0.00 0.00 O+0 HETATM 23 C UNK 0 -7.208 0.689 0.298 0.00 0.00 C+0 HETATM 24 C UNK 0 -8.506 0.455 0.298 0.00 0.00 C+0 HETATM 25 C UNK 0 -9.190 -0.482 -0.627 0.00 0.00 C+0 HETATM 26 C UNK 0 -9.312 0.110 -2.023 0.00 0.00 C+0 HETATM 27 O UNK 0 -10.533 -0.629 -0.131 0.00 0.00 O+0 HETATM 28 C UNK 0 -11.029 -1.862 0.262 0.00 0.00 C+0 HETATM 29 C UNK 0 -12.424 -2.035 0.780 0.00 0.00 C+0 HETATM 30 O UNK 0 -10.259 -2.853 0.168 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.102 -1.258 -0.760 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.996 -0.504 -0.062 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.314 -0.293 1.400 0.00 0.00 C+0 HETATM 34 O UNK 0 5.534 -0.894 0.731 0.00 0.00 O+0 HETATM 35 C UNK 0 6.694 -1.511 1.140 0.00 0.00 C+0 HETATM 36 C UNK 0 6.480 -2.407 2.341 0.00 0.00 C+0 HETATM 37 C UNK 0 7.737 -3.062 2.761 0.00 0.00 C+0 HETATM 38 O UNK 0 8.820 -2.878 2.160 0.00 0.00 O+0 HETATM 39 O UNK 0 7.758 -3.918 3.854 0.00 0.00 O+0 HETATM 40 C UNK 0 7.810 -0.541 1.473 0.00 0.00 C+0 HETATM 41 H UNK 0 7.467 0.700 -3.775 0.00 0.00 H+0 HETATM 42 H UNK 0 7.157 -0.271 -2.227 0.00 0.00 H+0 HETATM 43 H UNK 0 6.196 1.240 -2.591 0.00 0.00 H+0 HETATM 44 H UNK 0 9.179 1.617 -2.568 0.00 0.00 H+0 HETATM 45 H UNK 0 7.867 2.682 -1.973 0.00 0.00 H+0 HETATM 46 H UNK 0 6.868 2.400 -0.058 0.00 0.00 H+0 HETATM 47 H UNK 0 6.438 0.764 -0.623 0.00 0.00 H+0 HETATM 48 H UNK 0 7.995 2.642 1.881 0.00 0.00 H+0 HETATM 49 H UNK 0 5.711 2.040 2.125 0.00 0.00 H+0 HETATM 50 H UNK 0 6.232 0.764 3.236 0.00 0.00 H+0 HETATM 51 H UNK 0 4.523 -0.559 2.460 0.00 0.00 H+0 HETATM 52 H UNK 0 4.387 1.626 0.283 0.00 0.00 H+0 HETATM 53 H UNK 0 2.483 -0.229 1.722 0.00 0.00 H+0 HETATM 54 H UNK 0 1.535 2.206 -1.521 0.00 0.00 H+0 HETATM 55 H UNK 0 2.989 2.711 -0.523 0.00 0.00 H+0 HETATM 56 H UNK 0 1.394 3.380 -0.209 0.00 0.00 H+0 HETATM 57 H UNK 0 0.189 0.125 1.321 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.307 2.403 -0.685 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.308 2.248 0.754 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.902 0.382 -1.653 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.348 0.051 -2.783 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.314 2.339 -3.008 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.684 0.717 -3.820 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.196 1.610 -4.175 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.618 -1.025 -2.241 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.580 0.967 0.068 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.801 1.410 1.034 0.00 0.00 H+0 HETATM 68 H UNK 0 -9.078 1.016 1.052 0.00 0.00 H+0 HETATM 69 H UNK 0 -8.758 -1.482 -0.602 0.00 0.00 H+0 HETATM 70 H UNK 0 -8.698 1.011 -2.172 0.00 0.00 H+0 HETATM 71 H UNK 0 -9.159 -0.688 -2.778 0.00 0.00 H+0 HETATM 72 H UNK 0 -10.373 0.454 -2.212 0.00 0.00 H+0 HETATM 73 H UNK 0 -13.071 -1.198 0.494 0.00 0.00 H+0 HETATM 74 H UNK 0 -12.850 -2.949 0.321 0.00 0.00 H+0 HETATM 75 H UNK 0 -12.431 -2.178 1.877 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.712 -2.067 -1.430 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.734 -1.728 0.040 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.114 -1.217 -0.090 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.091 0.697 1.787 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.415 -0.501 1.527 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.761 -1.057 2.008 0.00 0.00 H+0 HETATM 82 H UNK 0 7.039 -2.139 0.287 0.00 0.00 H+0 HETATM 83 H UNK 0 5.741 -3.200 2.143 0.00 0.00 H+0 HETATM 84 H UNK 0 6.132 -1.738 3.182 0.00 0.00 H+0 HETATM 85 H UNK 0 8.581 -3.982 4.458 0.00 0.00 H+0 HETATM 86 H UNK 0 8.708 -0.726 0.830 0.00 0.00 H+0 HETATM 87 H UNK 0 8.162 -0.677 2.536 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 44 45 CONECT 3 2 4 CONECT 4 3 5 46 47 CONECT 5 4 6 7 40 CONECT 6 5 48 CONECT 7 5 8 49 50 CONECT 8 7 9 34 51 CONECT 9 8 10 52 CONECT 10 9 11 53 CONECT 11 10 12 13 CONECT 12 11 54 55 56 CONECT 13 11 14 57 CONECT 14 13 15 58 59 CONECT 15 14 16 32 60 CONECT 16 15 17 CONECT 17 16 18 19 61 CONECT 18 17 62 63 64 CONECT 19 17 20 31 65 CONECT 20 19 21 66 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 67 CONECT 24 23 25 68 CONECT 25 24 26 27 69 CONECT 26 25 70 71 72 CONECT 27 25 28 CONECT 28 27 29 30 CONECT 29 28 73 74 75 CONECT 30 28 CONECT 31 19 32 76 77 CONECT 32 31 33 15 78 CONECT 33 32 79 80 81 CONECT 34 8 35 CONECT 35 34 36 40 82 CONECT 36 35 37 83 84 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 85 CONECT 40 35 5 86 87 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 2 CONECT 45 2 CONECT 46 4 CONECT 47 4 CONECT 48 6 CONECT 49 7 CONECT 50 7 CONECT 51 8 CONECT 52 9 CONECT 53 10 CONECT 54 12 CONECT 55 12 CONECT 56 12 CONECT 57 13 CONECT 58 14 CONECT 59 14 CONECT 60 15 CONECT 61 17 CONECT 62 18 CONECT 63 18 CONECT 64 18 CONECT 65 19 CONECT 66 20 CONECT 67 23 CONECT 68 24 CONECT 69 25 CONECT 70 26 CONECT 71 26 CONECT 72 26 CONECT 73 29 CONECT 74 29 CONECT 75 29 CONECT 76 31 CONECT 77 31 CONECT 78 32 CONECT 79 33 CONECT 80 33 CONECT 81 33 CONECT 82 35 CONECT 83 36 CONECT 84 36 CONECT 85 39 CONECT 86 40 CONECT 87 40 MASTER 0 0 0 0 0 0 0 0 87 0 176 0 END SMILES for NP0017934 (Spliceostatin I)[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])([H])[C@](O[H])(C([H])([H])OC([H])([H])C([H])([H])[H])C1([H])[H] INCHI for NP0017934 (Spliceostatin I)InChI=1S/C30H47NO9/c1-7-37-18-30(36)16-24(40-25(17-30)15-29(34)35)11-8-19(2)9-12-27-20(3)14-26(22(5)39-27)31-28(33)13-10-21(4)38-23(6)32/h8-11,13,20-22,24-27,36H,7,12,14-18H2,1-6H3,(H,31,33)(H,34,35)/b11-8+,13-10-,19-9+/t20-,21-,22+,24+,25+,26+,27-,30+/m0/s1 3D Structure for NP0017934 (Spliceostatin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H47NO9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 565.7040 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 565.32508 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(2S,4S,6S)-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]-4-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2S,4S,6S)-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]-4-(ethoxymethyl)-4-hydroxyoxan-2-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCOC[C@]1(O)C[C@@H](CC(O)=O)O[C@@H](C1)\C=C\C(\C)=C\C[C@@H]1O[C@H](C)[C@@H](C[C@@H]1C)NC(=O)\C=C/[C@H](C)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H47NO9/c1-7-37-18-30(36)16-24(40-25(17-30)15-29(34)35)11-8-19(2)9-12-27-20(3)14-26(22(5)39-27)31-28(33)13-10-21(4)38-23(6)32/h8-11,13,20-22,24-27,36H,7,12,14-18H2,1-6H3,(H,31,33)(H,34,35)/b11-8+,13-10-,19-9+/t20-,21-,22+,24+,25+,26+,27-,30+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NKLPZQAWQLQCMZ-ZTWZSWBNSA-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 | NPA021765 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78438850 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589540 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|