Showing NP-Card for salpichrolide P (NP0042995)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:30:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042995 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | salpichrolide P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | salpichrolide P is found in S. origanifolia and S. tristis var. lehmannii. It was first documented in 2013 (Nicotra, V. E., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042995 (salpichrolide P)Mrv1652306212102303D 74 80 0 0 0 0 999 V2000 0.8365 -2.2312 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 -2.1934 -1.0550 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4006 -2.9675 -2.2092 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1127 -2.4163 -3.6126 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7022 -3.2814 -4.6961 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4603 -2.8324 -6.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 -3.7554 -4.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 -4.7407 -4.3542 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0509 -5.8033 -5.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 -5.2253 -2.9396 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9889 -5.4751 -2.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 -4.3320 -2.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -0.7317 -0.8425 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7420 -0.5983 -0.7984 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3281 -0.7325 -2.0794 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 0.8193 -0.2957 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9660 0.9374 0.8612 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5697 2.3773 1.2499 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7911 3.1859 1.7121 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4710 4.6239 1.9546 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4782 5.3754 0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 5.2856 1.4200 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7784 6.6453 1.9099 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0317 7.3916 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.8185 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 5.3528 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 4.9198 -1.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 4.4631 0.6801 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0316 4.1829 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 3.1172 0.1362 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2448 2.1692 -0.5468 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5173 0.8809 0.2294 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7497 0.0274 0.4708 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4853 -0.9178 1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 -1.5502 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 -1.9463 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 -3.2362 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 -2.7733 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 -2.9794 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -1.3918 -3.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 -2.3928 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 -3.0740 -6.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 -3.2970 -6.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -1.7487 -6.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 -6.6525 -5.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0466 -6.1663 -5.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 -5.4503 -6.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 -6.1750 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 -4.8171 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 -0.1624 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 -1.3355 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2766 -0.5320 -1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7563 1.5426 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 0.9744 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 0.4977 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 2.2834 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 3.1288 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 2.7460 2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 5.0494 2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 7.2528 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 6.5410 2.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1722 8.4574 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 7.3805 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 5.1053 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 3.6721 2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 3.5786 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 3.4051 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 2.6630 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1393 1.9143 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 1.1475 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 0.3030 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 -1.5292 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 -0.3451 2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 -1.5899 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 14 13 1 0 0 0 0 13 33 1 0 0 0 0 20 19 1 0 0 0 0 13 2 1 0 0 0 0 19 18 1 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 30 18 1 0 0 0 0 23 22 1 0 0 0 0 28 26 1 0 0 0 0 28 22 1 0 0 0 0 3 4 1 0 0 0 0 12 10 1 0 0 0 0 10 8 1 0 0 0 0 8 5 1 0 0 0 0 5 4 1 0 0 0 0 30 31 1 0 0 0 0 26 27 2 0 0 0 0 18 17 1 0 0 0 0 22 21 1 6 0 0 0 20 21 1 0 0 0 0 33 32 1 0 0 0 0 28 29 1 1 0 0 0 32 31 1 0 0 0 0 33 34 1 1 0 0 0 33 17 1 0 0 0 0 2 1 1 0 0 0 0 25 24 2 0 0 0 0 13 50 1 6 0 0 0 25 26 1 0 0 0 0 14 15 1 0 0 0 0 5 7 1 0 0 0 0 24 23 1 0 0 0 0 8 7 1 0 0 0 0 28 30 1 0 0 0 0 10 11 1 0 0 0 0 22 20 1 0 0 0 0 3 39 1 1 0 0 0 17 16 1 0 0 0 0 8 9 1 6 0 0 0 16 14 1 0 0 0 0 5 6 1 6 0 0 0 25 63 1 0 0 0 0 24 62 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 20 59 1 1 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 30 67 1 6 0 0 0 18 56 1 1 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 17 55 1 1 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 14 51 1 1 0 0 0 2 38 1 1 0 0 0 10 48 1 6 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 15 52 1 0 0 0 0 11 49 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 M END 3D MOL for NP0042995 (salpichrolide P)RDKit 3D 74 80 0 0 0 0 0 0 0 0999 V2000 0.8365 -2.2312 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 -2.1934 -1.0550 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4006 -2.9675 -2.2092 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1127 -2.4163 -3.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 -3.2814 -4.6961 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4603 -2.8324 -6.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 -3.7554 -4.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 -4.7407 -4.3542 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0509 -5.8033 -5.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 -5.2253 -2.9396 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9889 -5.4751 -2.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 -4.3320 -2.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -0.7317 -0.8425 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7420 -0.5983 -0.7984 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3281 -0.7325 -2.0794 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 0.8193 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 0.9374 0.8612 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5697 2.3773 1.2499 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7911 3.1859 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 4.6239 1.9546 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4782 5.3754 0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 5.2856 1.4200 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7784 6.6453 1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 7.3916 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.8185 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 5.3528 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 4.9198 -1.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 4.4631 0.6801 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0316 4.1829 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 3.1172 0.1362 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2448 2.1692 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5173 0.8809 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 0.0274 0.4708 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4853 -0.9178 1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 -1.5502 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 -1.9463 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 -3.2362 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 -2.7733 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 -2.9794 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -1.3918 -3.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 -2.3928 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 -3.0740 -6.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 -3.2970 -6.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -1.7487 -6.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 -6.6525 -5.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0466 -6.1663 -5.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 -5.4503 -6.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 -6.1750 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 -4.8171 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 -0.1624 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 -1.3355 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2766 -0.5320 -1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7563 1.5426 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 0.9744 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 0.4977 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 2.2834 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 3.1288 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 2.7460 2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 5.0494 2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 7.2528 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 6.5410 2.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1722 8.4574 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 7.3805 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 5.1053 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 3.6721 2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 3.5786 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 3.4051 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 2.6630 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1393 1.9143 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 1.1475 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 0.3030 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 -1.5292 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 -0.3451 2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 -1.5899 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 14 13 1 0 13 33 1 0 20 19 1 0 13 2 1 0 19 18 1 0 2 3 1 0 3 12 1 0 30 18 1 0 23 22 1 0 28 26 1 0 28 22 1 0 3 4 1 0 12 10 1 0 10 8 1 0 8 5 1 0 5 4 1 0 30 31 1 0 26 27 2 0 18 17 1 0 22 21 1 6 20 21 1 0 33 32 1 0 28 29 1 1 32 31 1 0 33 34 1 1 33 17 1 0 2 1 1 0 25 24 2 0 13 50 1 6 25 26 1 0 14 15 1 0 5 7 1 0 24 23 1 0 8 7 1 0 28 30 1 0 10 11 1 0 22 20 1 0 3 39 1 1 17 16 1 0 8 9 1 6 16 14 1 0 5 6 1 6 25 63 1 0 24 62 1 0 23 60 1 0 23 61 1 0 20 59 1 1 19 57 1 0 19 58 1 0 30 67 1 6 18 56 1 1 32 70 1 0 32 71 1 0 31 68 1 0 31 69 1 0 17 55 1 1 16 53 1 0 16 54 1 0 14 51 1 1 2 38 1 1 10 48 1 6 4 40 1 0 4 41 1 0 29 64 1 0 29 65 1 0 29 66 1 0 34 72 1 0 34 73 1 0 34 74 1 0 1 35 1 0 1 36 1 0 1 37 1 0 15 52 1 0 11 49 1 0 9 45 1 0 9 46 1 0 9 47 1 0 6 42 1 0 6 43 1 0 6 44 1 0 M END 3D SDF for NP0042995 (salpichrolide P)Mrv1652306212102303D 74 80 0 0 0 0 999 V2000 0.8365 -2.2312 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 -2.1934 -1.0550 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4006 -2.9675 -2.2092 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1127 -2.4163 -3.6126 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7022 -3.2814 -4.6961 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4603 -2.8324 -6.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 -3.7554 -4.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 -4.7407 -4.3542 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0509 -5.8033 -5.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 -5.2253 -2.9396 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9889 -5.4751 -2.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 -4.3320 -2.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -0.7317 -0.8425 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7420 -0.5983 -0.7984 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3281 -0.7325 -2.0794 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 0.8193 -0.2957 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9660 0.9374 0.8612 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5697 2.3773 1.2499 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7911 3.1859 1.7121 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4710 4.6239 1.9546 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4782 5.3754 0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 5.2856 1.4200 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7784 6.6453 1.9099 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0317 7.3916 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.8185 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 5.3528 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 4.9198 -1.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 4.4631 0.6801 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0316 4.1829 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 3.1172 0.1362 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2448 2.1692 -0.5468 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5173 0.8809 0.2294 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7497 0.0274 0.4708 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4853 -0.9178 1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 -1.5502 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 -1.9463 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 -3.2362 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 -2.7733 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 -2.9794 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -1.3918 -3.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 -2.3928 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 -3.0740 -6.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 -3.2970 -6.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -1.7487 -6.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 -6.6525 -5.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0466 -6.1663 -5.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 -5.4503 -6.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 -6.1750 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 -4.8171 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 -0.1624 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 -1.3355 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2766 -0.5320 -1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7563 1.5426 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 0.9744 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 0.4977 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 2.2834 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 3.1288 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 2.7460 2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 5.0494 2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 7.2528 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 6.5410 2.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1722 8.4574 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 7.3805 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 5.1053 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 3.6721 2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 3.5786 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 3.4051 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 2.6630 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1393 1.9143 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 1.1475 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 0.3030 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 -1.5292 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 -0.3451 2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 -1.5899 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 14 13 1 0 0 0 0 13 33 1 0 0 0 0 20 19 1 0 0 0 0 13 2 1 0 0 0 0 19 18 1 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 30 18 1 0 0 0 0 23 22 1 0 0 0 0 28 26 1 0 0 0 0 28 22 1 0 0 0 0 3 4 1 0 0 0 0 12 10 1 0 0 0 0 10 8 1 0 0 0 0 8 5 1 0 0 0 0 5 4 1 0 0 0 0 30 31 1 0 0 0 0 26 27 2 0 0 0 0 18 17 1 0 0 0 0 22 21 1 6 0 0 0 20 21 1 0 0 0 0 33 32 1 0 0 0 0 28 29 1 1 0 0 0 32 31 1 0 0 0 0 33 34 1 1 0 0 0 33 17 1 0 0 0 0 2 1 1 0 0 0 0 25 24 2 0 0 0 0 13 50 1 6 0 0 0 25 26 1 0 0 0 0 14 15 1 0 0 0 0 5 7 1 0 0 0 0 24 23 1 0 0 0 0 8 7 1 0 0 0 0 28 30 1 0 0 0 0 10 11 1 0 0 0 0 22 20 1 0 0 0 0 3 39 1 1 0 0 0 17 16 1 0 0 0 0 8 9 1 6 0 0 0 16 14 1 0 0 0 0 5 6 1 6 0 0 0 25 63 1 0 0 0 0 24 62 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 20 59 1 1 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 30 67 1 6 0 0 0 18 56 1 1 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 17 55 1 1 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 14 51 1 1 0 0 0 2 38 1 1 0 0 0 10 48 1 6 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 15 52 1 0 0 0 0 11 49 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 M END > <DATABASE_ID> NP0042995 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])[C@]4([H])O[C@@]44C([H])([H])C([H])=C([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])[H])[C@]1([H])O[C@@]([H])(O[H])[C@]2(O[C@@]2(C([H])([H])[H])C1([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H40O6/c1-14(19-13-25(3)27(5,34-25)23(31)32-19)22-18(29)12-17-15-11-21-28(33-21)9-6-7-20(30)26(28,4)16(15)8-10-24(17,22)2/h6-7,14-19,21-23,29,31H,8-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,21+,22+,23-,24+,25+,26+,27-,28+/m1/s1 > <INCHI_KEY> OQFMRMADGWHYCD-WMHDTXFASA-N > <FORMULA> C28H40O6 > <MOLECULAR_WEIGHT> 472.622 > <EXACT_MASS> 472.282489008 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 52.52118962515383 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,7R,9S,11S,12R,14R,15R,16S)-14-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one > <ALOGPS_LOGP> 3.26 > <JCHEM_LOGP> 3.119735380333332 > <ALOGPS_LOGS> -4.77 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.451650523266853 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.16909177717037 > <JCHEM_PKA_STRONGEST_BASIC> -2.838045203480573 > <JCHEM_POLAR_SURFACE_AREA> 91.82 > <JCHEM_REFRACTIVITY> 125.79359999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 8.09e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,7R,9S,11S,12R,14R,15R,16S)-14-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042995 (salpichrolide P)RDKit 3D 74 80 0 0 0 0 0 0 0 0999 V2000 0.8365 -2.2312 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 -2.1934 -1.0550 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4006 -2.9675 -2.2092 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1127 -2.4163 -3.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 -3.2814 -4.6961 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4603 -2.8324 -6.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 -3.7554 -4.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 -4.7407 -4.3542 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0509 -5.8033 -5.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 -5.2253 -2.9396 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9889 -5.4751 -2.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 -4.3320 -2.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -0.7317 -0.8425 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7420 -0.5983 -0.7984 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3281 -0.7325 -2.0794 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 0.8193 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 0.9374 0.8612 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5697 2.3773 1.2499 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7911 3.1859 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 4.6239 1.9546 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4782 5.3754 0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 5.2856 1.4200 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7784 6.6453 1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 7.3916 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.8185 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 5.3528 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 4.9198 -1.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 4.4631 0.6801 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0316 4.1829 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 3.1172 0.1362 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2448 2.1692 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5173 0.8809 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 0.0274 0.4708 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4853 -0.9178 1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 -1.5502 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 -1.9463 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 -3.2362 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 -2.7733 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 -2.9794 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -1.3918 -3.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 -2.3928 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 -3.0740 -6.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 -3.2970 -6.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -1.7487 -6.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 -6.6525 -5.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0466 -6.1663 -5.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 -5.4503 -6.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 -6.1750 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 -4.8171 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 -0.1624 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 -1.3355 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2766 -0.5320 -1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7563 1.5426 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 0.9744 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 0.4977 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 2.2834 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 3.1288 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 2.7460 2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 5.0494 2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 7.2528 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 6.5410 2.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1722 8.4574 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 7.3805 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 5.1053 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 3.6721 2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 3.5786 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 3.4051 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 2.6630 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1393 1.9143 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 1.1475 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 0.3030 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 -1.5292 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 -0.3451 2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 -1.5899 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 14 13 1 0 13 33 1 0 20 19 1 0 13 2 1 0 19 18 1 0 2 3 1 0 3 12 1 0 30 18 1 0 23 22 1 0 28 26 1 0 28 22 1 0 3 4 1 0 12 10 1 0 10 8 1 0 8 5 1 0 5 4 1 0 30 31 1 0 26 27 2 0 18 17 1 0 22 21 1 6 20 21 1 0 33 32 1 0 28 29 1 1 32 31 1 0 33 34 1 1 33 17 1 0 2 1 1 0 25 24 2 0 13 50 1 6 25 26 1 0 14 15 1 0 5 7 1 0 24 23 1 0 8 7 1 0 28 30 1 0 10 11 1 0 22 20 1 0 3 39 1 1 17 16 1 0 8 9 1 6 16 14 1 0 5 6 1 6 25 63 1 0 24 62 1 0 23 60 1 0 23 61 1 0 20 59 1 1 19 57 1 0 19 58 1 0 30 67 1 6 18 56 1 1 32 70 1 0 32 71 1 0 31 68 1 0 31 69 1 0 17 55 1 1 16 53 1 0 16 54 1 0 14 51 1 1 2 38 1 1 10 48 1 6 4 40 1 0 4 41 1 0 29 64 1 0 29 65 1 0 29 66 1 0 34 72 1 0 34 73 1 0 34 74 1 0 1 35 1 0 1 36 1 0 1 37 1 0 15 52 1 0 11 49 1 0 9 45 1 0 9 46 1 0 9 47 1 0 6 42 1 0 6 43 1 0 6 44 1 0 M END PDB for NP0042995 (salpichrolide P)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 0.837 -2.231 -1.243 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.693 -2.193 -1.055 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.401 -2.967 -2.209 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.113 -2.416 -3.613 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.702 -3.281 -4.696 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.460 -2.832 -6.103 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.032 -3.755 -4.457 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.974 -4.741 -4.354 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.051 -5.803 -5.406 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.744 -5.225 -2.940 0.00 0.00 C+0 HETATM 11 O UNK 0 -2.989 -5.475 -2.300 0.00 0.00 O+0 HETATM 12 O UNK 0 -0.945 -4.332 -2.163 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.209 -0.732 -0.843 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.742 -0.598 -0.798 0.00 0.00 C+0 HETATM 15 O UNK 0 -3.328 -0.733 -2.079 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.953 0.819 -0.296 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.966 0.937 0.861 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.570 2.377 1.250 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.791 3.186 1.712 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.471 4.624 1.955 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.478 5.375 0.731 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.216 5.286 1.420 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.778 6.645 1.910 0.00 0.00 C+0 HETATM 24 C UNK 0 0.032 7.392 0.887 0.00 0.00 C+0 HETATM 25 C UNK 0 0.537 6.819 -0.215 0.00 0.00 C+0 HETATM 26 C UNK 0 0.390 5.353 -0.470 0.00 0.00 C+0 HETATM 27 O UNK 0 0.768 4.920 -1.557 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.152 4.463 0.680 0.00 0.00 C+0 HETATM 29 C UNK 0 1.032 4.183 1.640 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.772 3.117 0.136 0.00 0.00 C+0 HETATM 31 C UNK 0 0.245 2.169 -0.547 0.00 0.00 C+0 HETATM 32 C UNK 0 0.517 0.881 0.229 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.750 0.027 0.471 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.485 -0.918 1.663 0.00 0.00 C+0 HETATM 35 H UNK 0 1.159 -1.550 -2.037 0.00 0.00 H+0 HETATM 36 H UNK 0 1.367 -1.946 -0.332 0.00 0.00 H+0 HETATM 37 H UNK 0 1.188 -3.236 -1.498 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.907 -2.773 -0.148 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.475 -2.979 -2.005 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.482 -1.392 -3.716 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.032 -2.393 -3.790 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.436 -3.074 -6.405 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.147 -3.297 -6.817 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.593 -1.749 -6.189 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.645 -6.652 -5.052 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.047 -6.166 -5.646 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.516 -5.450 -6.331 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.200 -6.175 -2.958 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.599 -4.817 -2.677 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.867 -0.162 -1.718 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.185 -1.335 -0.118 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.277 -0.532 -1.994 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.756 1.543 -1.095 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.989 0.974 0.023 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.469 0.498 1.736 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.917 2.283 2.128 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.602 3.129 0.976 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.183 2.746 2.637 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.998 5.049 2.798 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.656 7.253 2.164 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.195 6.541 2.831 0.00 0.00 H+0 HETATM 62 H UNK 0 0.172 8.457 1.046 0.00 0.00 H+0 HETATM 63 H UNK 0 1.080 7.380 -0.966 0.00 0.00 H+0 HETATM 64 H UNK 0 1.527 5.105 1.962 0.00 0.00 H+0 HETATM 65 H UNK 0 0.704 3.672 2.551 0.00 0.00 H+0 HETATM 66 H UNK 0 1.812 3.579 1.169 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.484 3.405 -0.652 0.00 0.00 H+0 HETATM 68 H UNK 0 1.202 2.663 -0.736 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.139 1.914 -1.542 0.00 0.00 H+0 HETATM 70 H UNK 0 0.980 1.147 1.189 0.00 0.00 H+0 HETATM 71 H UNK 0 1.274 0.303 -0.309 0.00 0.00 H+0 HETATM 72 H UNK 0 0.409 -1.529 1.524 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.333 -0.345 2.586 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.333 -1.590 1.836 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 13 3 1 38 CONECT 3 2 12 4 39 CONECT 4 3 5 40 41 CONECT 5 8 4 7 6 CONECT 6 5 42 43 44 CONECT 7 5 8 CONECT 8 10 5 7 9 CONECT 9 8 45 46 47 CONECT 10 12 8 11 48 CONECT 11 10 49 CONECT 12 3 10 CONECT 13 14 33 2 50 CONECT 14 13 15 16 51 CONECT 15 14 52 CONECT 16 17 14 53 54 CONECT 17 18 33 16 55 CONECT 18 19 30 17 56 CONECT 19 20 18 57 58 CONECT 20 19 21 22 59 CONECT 21 22 20 CONECT 22 23 28 21 20 CONECT 23 22 24 60 61 CONECT 24 25 23 62 CONECT 25 24 26 63 CONECT 26 28 27 25 CONECT 27 26 CONECT 28 26 22 29 30 CONECT 29 28 64 65 66 CONECT 30 18 31 28 67 CONECT 31 30 32 68 69 CONECT 32 33 31 70 71 CONECT 33 13 32 34 17 CONECT 34 33 72 73 74 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 2 CONECT 39 3 CONECT 40 4 CONECT 41 4 CONECT 42 6 CONECT 43 6 CONECT 44 6 CONECT 45 9 CONECT 46 9 CONECT 47 9 CONECT 48 10 CONECT 49 11 CONECT 50 13 CONECT 51 14 CONECT 52 15 CONECT 53 16 CONECT 54 16 CONECT 55 17 CONECT 56 18 CONECT 57 19 CONECT 58 19 CONECT 59 20 CONECT 60 23 CONECT 61 23 CONECT 62 24 CONECT 63 25 CONECT 64 29 CONECT 65 29 CONECT 66 29 CONECT 67 30 CONECT 68 31 CONECT 69 31 CONECT 70 32 CONECT 71 32 CONECT 72 34 CONECT 73 34 CONECT 74 34 MASTER 0 0 0 0 0 0 0 0 74 0 160 0 END SMILES for NP0042995 (salpichrolide P)[H]O[C@]1([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])[C@]4([H])O[C@@]44C([H])([H])C([H])=C([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])[H])[C@]1([H])O[C@@]([H])(O[H])[C@]2(O[C@@]2(C([H])([H])[H])C1([H])[H])C([H])([H])[H] INCHI for NP0042995 (salpichrolide P)InChI=1S/C28H40O6/c1-14(19-13-25(3)27(5,34-25)23(31)32-19)22-18(29)12-17-15-11-21-28(33-21)9-6-7-20(30)26(28,4)16(15)8-10-24(17,22)2/h6-7,14-19,21-23,29,31H,8-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,21+,22+,23-,24+,25+,26+,27-,28+/m1/s1 3D Structure for NP0042995 (salpichrolide P) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H40O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 472.6220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 472.28249 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R,7R,9S,11S,12R,14R,15R,16S)-14-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R,7R,9S,11S,12R,14R,15R,16S)-14-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])[C@]4([H])O[C@@]44C([H])([H])C([H])=C([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])[H])[C@]1([H])O[C@@]([H])(O[H])[C@]2(O[C@@]2(C([H])([H])[H])C1([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H40O6/c1-14(19-13-25(3)27(5,34-25)23(31)32-19)22-18(29)12-17-15-11-21-28(33-21)9-6-7-20(30)26(28,4)16(15)8-10-24(17,22)2/h6-7,14-19,21-23,29,31H,8-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,21+,22+,23-,24+,25+,26+,27-,28+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OQFMRMADGWHYCD-WMHDTXFASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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