Showing NP-Card for Sterhirsutin A (NP0013270)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:41:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:14:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013270 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Sterhirsutin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Sterhirsutin A is found in Stereum hirsutum. It was first documented in 2014 (PMID: 25215649). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013270 (Sterhirsutin A)Mrv1652307042106563D 76 80 0 0 0 0 999 V2000 -5.2214 1.7301 -2.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5446 1.1880 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 1.2037 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 0.7455 0.6449 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1669 -0.5878 1.2046 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6191 -0.3246 1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3332 -1.7084 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3722 -0.8229 2.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1067 -1.1288 2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -1.2686 1.1251 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2077 -0.2876 0.9207 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1053 0.7317 2.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -1.0955 1.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 -1.1682 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 -0.0399 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 0.9684 -0.5014 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1127 0.2826 -0.4280 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1026 1.2426 -0.9638 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1877 0.6535 -1.7928 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7745 -0.1540 -0.7674 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1335 0.8142 -1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -1.5979 -1.2542 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2398 -1.9697 -1.1033 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5427 -1.4313 0.2937 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9757 -1.0477 0.4301 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0488 0.4525 0.5872 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8900 1.0771 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6404 0.7308 1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7021 1.3765 1.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0200 0.2779 3.0563 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6354 0.9778 0.4737 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7157 -0.1883 0.3836 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9317 -2.2418 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 -3.4128 0.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 1.1821 -3.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 2.8228 -3.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2950 1.5613 -2.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2801 1.6058 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 0.8223 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1696 1.5008 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0311 -1.2358 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6285 0.5335 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1870 -0.0367 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4043 -2.0750 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8482 -2.6603 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0646 -1.5001 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8373 -0.7440 3.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 -1.2947 3.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 -1.3385 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 -2.3404 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 1.6417 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.0406 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2837 0.2522 3.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 1.8047 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 1.3686 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0211 -0.5488 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 1.8595 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 2.1033 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1675 -0.4770 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9204 0.7982 -2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 0.7018 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 1.8314 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 0.6095 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 -1.7061 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -3.0510 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8228 -1.3597 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 -2.2178 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 -1.3232 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 -1.5889 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6587 1.7694 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2414 1.5616 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4386 0.2367 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0552 0.8944 3.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4469 1.5813 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5526 1.6938 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 -0.2563 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 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 15 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 1 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 22 33 1 0 0 0 0 33 34 2 0 0 0 0 19 2 1 0 0 0 0 32 20 1 0 0 0 0 17 11 1 0 0 0 0 32 24 1 0 0 0 0 33 14 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 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 6 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 6 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 1 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 1 0 0 0 M END 3D MOL for NP0013270 (Sterhirsutin A)RDKit 3D 76 80 0 0 0 0 0 0 0 0999 V2000 -5.2214 1.7301 -2.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5446 1.1880 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 1.2037 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 0.7455 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1669 -0.5878 1.2046 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6191 -0.3246 1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3332 -1.7084 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3722 -0.8229 2.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1067 -1.1288 2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -1.2686 1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 -0.2876 0.9207 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1053 0.7317 2.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -1.0955 1.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 -1.1682 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 -0.0399 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 0.9684 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1127 0.2826 -0.4280 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1026 1.2426 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1877 0.6535 -1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 -0.1540 -0.7674 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1335 0.8142 -1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -1.5979 -1.2542 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2398 -1.9697 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 -1.4313 0.2937 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9757 -1.0477 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 0.4525 0.5872 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8900 1.0771 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6404 0.7308 1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7021 1.3765 1.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0200 0.2779 3.0563 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6354 0.9778 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 -0.1883 0.3836 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9317 -2.2418 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 -3.4128 0.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 1.1821 -3.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 2.8228 -3.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2950 1.5613 -2.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2801 1.6058 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 0.8223 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1696 1.5008 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0311 -1.2358 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6285 0.5335 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1870 -0.0367 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4043 -2.0750 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8482 -2.6603 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0646 -1.5001 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8373 -0.7440 3.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 -1.2947 3.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 -1.3385 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 -2.3404 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 1.6417 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.0406 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2837 0.2522 3.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 1.8047 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 1.3686 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0211 -0.5488 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 1.8595 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 2.1033 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1675 -0.4770 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9204 0.7982 -2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 0.7018 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 1.8314 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 0.6095 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 -1.7061 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -3.0510 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8228 -1.3597 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 -2.2178 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 -1.3232 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 -1.5889 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6587 1.7694 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2414 1.5616 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4386 0.2367 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0552 0.8944 3.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4469 1.5813 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5526 1.6938 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 -0.2563 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 15 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 1 28 29 2 0 28 30 1 0 26 31 1 0 31 32 1 0 22 33 1 0 33 34 2 0 19 2 1 0 32 20 1 0 17 11 1 0 32 24 1 0 33 14 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 6 41 1 0 6 42 1 0 6 43 1 0 7 44 1 0 7 45 1 0 7 46 1 0 8 47 1 0 9 48 1 0 10 49 1 0 10 50 1 0 12 51 1 0 12 52 1 0 12 53 1 0 16 54 1 0 16 55 1 0 17 56 1 6 18 57 1 0 18 58 1 0 19 59 1 0 19 60 1 0 21 61 1 0 21 62 1 0 21 63 1 0 22 64 1 6 23 65 1 0 23 66 1 0 24 67 1 1 25 68 1 0 25 69 1 0 27 70 1 0 27 71 1 0 27 72 1 0 30 73 1 0 31 74 1 0 31 75 1 0 32 76 1 1 M END 3D SDF for NP0013270 (Sterhirsutin A)Mrv1652307042106563D 76 80 0 0 0 0 999 V2000 -5.2214 1.7301 -2.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5446 1.1880 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 1.2037 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 0.7455 0.6449 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1669 -0.5878 1.2046 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6191 -0.3246 1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3332 -1.7084 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3722 -0.8229 2.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1067 -1.1288 2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -1.2686 1.1251 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2077 -0.2876 0.9207 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1053 0.7317 2.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -1.0955 1.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 -1.1682 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 -0.0399 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 0.9684 -0.5014 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1127 0.2826 -0.4280 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1026 1.2426 -0.9638 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1877 0.6535 -1.7928 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7745 -0.1540 -0.7674 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1335 0.8142 -1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -1.5979 -1.2542 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2398 -1.9697 -1.1033 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5427 -1.4313 0.2937 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9757 -1.0477 0.4301 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0488 0.4525 0.5872 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8900 1.0771 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6404 0.7308 1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7021 1.3765 1.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0200 0.2779 3.0563 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6354 0.9778 0.4737 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7157 -0.1883 0.3836 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9317 -2.2418 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 -3.4128 0.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 1.1821 -3.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 2.8228 -3.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2950 1.5613 -2.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2801 1.6058 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 0.8223 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1696 1.5008 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0311 -1.2358 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6285 0.5335 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1870 -0.0367 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4043 -2.0750 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8482 -2.6603 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0646 -1.5001 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8373 -0.7440 3.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 -1.2947 3.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 -1.3385 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 -2.3404 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 1.6417 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.0406 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2837 0.2522 3.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 1.8047 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 1.3686 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0211 -0.5488 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 1.8595 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 2.1033 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1675 -0.4770 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9204 0.7982 -2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 0.7018 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 1.8314 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 0.6095 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 -1.7061 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -3.0510 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8228 -1.3597 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 -2.2178 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 -1.3232 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 -1.5889 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6587 1.7694 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2414 1.5616 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4386 0.2367 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0552 0.8944 3.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4469 1.5813 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5526 1.6938 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 -0.2563 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 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 15 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 1 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 22 33 1 0 0 0 0 33 34 2 0 0 0 0 19 2 1 0 0 0 0 32 20 1 0 0 0 0 17 11 1 0 0 0 0 32 24 1 0 0 0 0 33 14 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 3 38 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 6 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 6 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 1 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 1 0 0 0 M END > <DATABASE_ID> NP0013270 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[C@@]3([H])C(=O)C4=C(C([H])([H])[C@]5([H])C([H])([H])C([H])([H])\C(=C([H])/C([H])([H])C(\C([H])=C([H])/C([H])([H])[C@]5(O4)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H42O4/c1-18-8-9-20-15-22-25(34-29(20,5)12-7-11-27(2,3)13-10-18)24(31)21-14-19-16-28(4,26(32)33)17-23(19)30(21,22)6/h7,10-11,19-21,23H,8-9,12-17H2,1-6H3,(H,32,33)/b11-7-,18-10-/t19-,20-,21-,23+,28-,29+,30-/m0/s1 > <INCHI_KEY> HWSXFPLTMMDVHW-MHDHAJMXSA-N > <FORMULA> C30H42O4 > <MOLECULAR_WEIGHT> 466.662 > <EXACT_MASS> 466.308309832 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 54.82937615935907 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,4S,5R,7S,9S,11R,15R,17Z,21Z)-4,7,15,19,19,22-hexamethyl-12-oxo-14-oxapentacyclo[13.9.0.0^{3,13}.0^{4,11}.0^{5,9}]tetracosa-3(13),17,21-triene-7-carboxylic acid > <ALOGPS_LOGP> 6.22 > <JCHEM_LOGP> 6.189468054666665 > <ALOGPS_LOGS> -5.49 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.127609983477838 > <JCHEM_PKA_STRONGEST_BASIC> -4.955285079097261 > <JCHEM_POLAR_SURFACE_AREA> 63.6 > <JCHEM_REFRACTIVITY> 137.03889999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.51e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,4S,5R,7S,9S,11R,15R,17Z,21Z)-4,7,15,19,19,22-hexamethyl-12-oxo-14-oxapentacyclo[13.9.0.0^{3,13}.0^{4,11}.0^{5,9}]tetracosa-3(13),17,21-triene-7-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013270 (Sterhirsutin A)RDKit 3D 76 80 0 0 0 0 0 0 0 0999 V2000 -5.2214 1.7301 -2.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5446 1.1880 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 1.2037 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 0.7455 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1669 -0.5878 1.2046 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6191 -0.3246 1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3332 -1.7084 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3722 -0.8229 2.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1067 -1.1288 2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -1.2686 1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 -0.2876 0.9207 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1053 0.7317 2.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -1.0955 1.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 -1.1682 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 -0.0399 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 0.9684 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1127 0.2826 -0.4280 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1026 1.2426 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1877 0.6535 -1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 -0.1540 -0.7674 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1335 0.8142 -1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -1.5979 -1.2542 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2398 -1.9697 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 -1.4313 0.2937 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9757 -1.0477 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 0.4525 0.5872 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8900 1.0771 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6404 0.7308 1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7021 1.3765 1.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0200 0.2779 3.0563 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6354 0.9778 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 -0.1883 0.3836 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9317 -2.2418 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 -3.4128 0.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 1.1821 -3.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 2.8228 -3.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2950 1.5613 -2.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2801 1.6058 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 0.8223 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1696 1.5008 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0311 -1.2358 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6285 0.5335 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1870 -0.0367 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4043 -2.0750 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8482 -2.6603 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0646 -1.5001 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8373 -0.7440 3.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 -1.2947 3.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 -1.3385 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 -2.3404 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 1.6417 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.0406 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2837 0.2522 3.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 1.8047 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 1.3686 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0211 -0.5488 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 1.8595 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 2.1033 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1675 -0.4770 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9204 0.7982 -2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 0.7018 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8559 1.8314 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 0.6095 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 -1.7061 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -3.0510 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8228 -1.3597 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 -2.2178 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 -1.3232 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 -1.5889 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6587 1.7694 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2414 1.5616 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4386 0.2367 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0552 0.8944 3.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4469 1.5813 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5526 1.6938 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 -0.2563 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 15 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 1 28 29 2 0 28 30 1 0 26 31 1 0 31 32 1 0 22 33 1 0 33 34 2 0 19 2 1 0 32 20 1 0 17 11 1 0 32 24 1 0 33 14 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 6 41 1 0 6 42 1 0 6 43 1 0 7 44 1 0 7 45 1 0 7 46 1 0 8 47 1 0 9 48 1 0 10 49 1 0 10 50 1 0 12 51 1 0 12 52 1 0 12 53 1 0 16 54 1 0 16 55 1 0 17 56 1 6 18 57 1 0 18 58 1 0 19 59 1 0 19 60 1 0 21 61 1 0 21 62 1 0 21 63 1 0 22 64 1 6 23 65 1 0 23 66 1 0 24 67 1 1 25 68 1 0 25 69 1 0 27 70 1 0 27 71 1 0 27 72 1 0 30 73 1 0 31 74 1 0 31 75 1 0 32 76 1 1 M END PDB for NP0013270 (Sterhirsutin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -5.221 1.730 -2.999 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.545 1.188 -1.718 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.237 1.204 -0.606 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.753 0.746 0.645 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.167 -0.588 1.205 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.619 -0.325 1.718 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.333 -1.708 0.268 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.372 -0.823 2.429 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.107 -1.129 2.372 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.366 -1.269 1.125 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.208 -0.288 0.921 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.105 0.732 2.033 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.024 -1.095 1.109 0.00 0.00 O+0 HETATM 14 C UNK 0 1.021 -1.168 0.235 0.00 0.00 C+0 HETATM 15 C UNK 0 1.348 -0.040 -0.376 0.00 0.00 C+0 HETATM 16 C UNK 0 0.272 0.968 -0.501 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.113 0.283 -0.428 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.103 1.243 -0.964 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.188 0.654 -1.793 0.00 0.00 C+0 HETATM 20 C UNK 0 2.775 -0.154 -0.767 0.00 0.00 C+0 HETATM 21 C UNK 0 3.134 0.814 -1.845 0.00 0.00 C+0 HETATM 22 C UNK 0 2.788 -1.598 -1.254 0.00 0.00 C+0 HETATM 23 C UNK 0 4.240 -1.970 -1.103 0.00 0.00 C+0 HETATM 24 C UNK 0 4.543 -1.431 0.294 0.00 0.00 C+0 HETATM 25 C UNK 0 5.976 -1.048 0.430 0.00 0.00 C+0 HETATM 26 C UNK 0 6.049 0.453 0.587 0.00 0.00 C+0 HETATM 27 C UNK 0 6.890 1.077 -0.503 0.00 0.00 C+0 HETATM 28 C UNK 0 6.640 0.731 1.912 0.00 0.00 C+0 HETATM 29 O UNK 0 7.702 1.377 1.988 0.00 0.00 O+0 HETATM 30 O UNK 0 6.020 0.278 3.056 0.00 0.00 O+0 HETATM 31 C UNK 0 4.635 0.978 0.474 0.00 0.00 C+0 HETATM 32 C UNK 0 3.716 -0.188 0.384 0.00 0.00 C+0 HETATM 33 C UNK 0 1.932 -2.242 -0.231 0.00 0.00 C+0 HETATM 34 O UNK 0 1.910 -3.413 0.203 0.00 0.00 O+0 HETATM 35 H UNK 0 -4.771 1.182 -3.826 0.00 0.00 H+0 HETATM 36 H UNK 0 -5.035 2.823 -3.047 0.00 0.00 H+0 HETATM 37 H UNK 0 -6.295 1.561 -2.951 0.00 0.00 H+0 HETATM 38 H UNK 0 -6.280 1.606 -0.659 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.700 0.822 0.871 0.00 0.00 H+0 HETATM 40 H UNK 0 -5.170 1.501 1.428 0.00 0.00 H+0 HETATM 41 H UNK 0 -7.031 -1.236 2.151 0.00 0.00 H+0 HETATM 42 H UNK 0 -6.628 0.534 2.398 0.00 0.00 H+0 HETATM 43 H UNK 0 -7.187 -0.037 0.802 0.00 0.00 H+0 HETATM 44 H UNK 0 -6.404 -2.075 0.139 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.848 -2.660 0.642 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.065 -1.500 -0.804 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.837 -0.744 3.443 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.559 -1.295 3.309 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.937 -1.339 0.223 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.941 -2.340 1.202 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.714 1.642 1.869 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.016 1.041 2.080 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.284 0.252 3.015 0.00 0.00 H+0 HETATM 54 H UNK 0 0.347 1.805 0.190 0.00 0.00 H+0 HETATM 55 H UNK 0 0.326 1.369 -1.535 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.021 -0.549 -1.164 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.501 1.859 -1.757 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.369 2.103 -0.318 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.167 -0.477 -1.826 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.920 0.798 -2.917 0.00 0.00 H+0 HETATM 61 H UNK 0 4.183 0.702 -2.123 0.00 0.00 H+0 HETATM 62 H UNK 0 2.856 1.831 -1.497 0.00 0.00 H+0 HETATM 63 H UNK 0 2.439 0.610 -2.710 0.00 0.00 H+0 HETATM 64 H UNK 0 2.409 -1.706 -2.275 0.00 0.00 H+0 HETATM 65 H UNK 0 4.418 -3.051 -1.169 0.00 0.00 H+0 HETATM 66 H UNK 0 4.823 -1.360 -1.806 0.00 0.00 H+0 HETATM 67 H UNK 0 4.224 -2.218 1.003 0.00 0.00 H+0 HETATM 68 H UNK 0 6.583 -1.323 -0.446 0.00 0.00 H+0 HETATM 69 H UNK 0 6.413 -1.589 1.302 0.00 0.00 H+0 HETATM 70 H UNK 0 7.659 1.769 -0.084 0.00 0.00 H+0 HETATM 71 H UNK 0 6.241 1.562 -1.238 0.00 0.00 H+0 HETATM 72 H UNK 0 7.439 0.237 -1.007 0.00 0.00 H+0 HETATM 73 H UNK 0 6.055 0.894 3.880 0.00 0.00 H+0 HETATM 74 H UNK 0 4.447 1.581 1.392 0.00 0.00 H+0 HETATM 75 H UNK 0 4.553 1.694 -0.373 0.00 0.00 H+0 HETATM 76 H UNK 0 3.138 -0.256 1.351 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 1 3 19 CONECT 3 2 4 38 CONECT 4 3 5 39 40 CONECT 5 4 6 7 8 CONECT 6 5 41 42 43 CONECT 7 5 44 45 46 CONECT 8 5 9 47 CONECT 9 8 10 48 CONECT 10 9 11 49 50 CONECT 11 10 12 13 17 CONECT 12 11 51 52 53 CONECT 13 11 14 CONECT 14 13 15 33 CONECT 15 14 16 20 CONECT 16 15 17 54 55 CONECT 17 16 18 11 56 CONECT 18 17 19 57 58 CONECT 19 18 2 59 60 CONECT 20 15 21 22 32 CONECT 21 20 61 62 63 CONECT 22 20 23 33 64 CONECT 23 22 24 65 66 CONECT 24 23 25 32 67 CONECT 25 24 26 68 69 CONECT 26 25 27 28 31 CONECT 27 26 70 71 72 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 73 CONECT 31 26 32 74 75 CONECT 32 31 20 24 76 CONECT 33 22 34 14 CONECT 34 33 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 3 CONECT 39 4 CONECT 40 4 CONECT 41 6 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 7 CONECT 46 7 CONECT 47 8 CONECT 48 9 CONECT 49 10 CONECT 50 10 CONECT 51 12 CONECT 52 12 CONECT 53 12 CONECT 54 16 CONECT 55 16 CONECT 56 17 CONECT 57 18 CONECT 58 18 CONECT 59 19 CONECT 60 19 CONECT 61 21 CONECT 62 21 CONECT 63 21 CONECT 64 22 CONECT 65 23 CONECT 66 23 CONECT 67 24 CONECT 68 25 CONECT 69 25 CONECT 70 27 CONECT 71 27 CONECT 72 27 CONECT 73 30 CONECT 74 31 CONECT 75 31 CONECT 76 32 MASTER 0 0 0 0 0 0 0 0 76 0 160 0 END SMILES for NP0013270 (Sterhirsutin A)[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[C@@]3([H])C(=O)C4=C(C([H])([H])[C@]5([H])C([H])([H])C([H])([H])\C(=C([H])/C([H])([H])C(\C([H])=C([H])/C([H])([H])[C@]5(O4)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H] INCHI for NP0013270 (Sterhirsutin A)InChI=1S/C30H42O4/c1-18-8-9-20-15-22-25(34-29(20,5)12-7-11-27(2,3)13-10-18)24(31)21-14-19-16-28(4,26(32)33)17-23(19)30(21,22)6/h7,10-11,19-21,23H,8-9,12-17H2,1-6H3,(H,32,33)/b11-7-,18-10-/t19-,20-,21-,23+,28-,29+,30-/m0/s1 3D Structure for NP0013270 (Sterhirsutin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H42O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 466.6620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 466.30831 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,4S,5R,7S,9S,11R,15R,17Z,21Z)-4,7,15,19,19,22-hexamethyl-12-oxo-14-oxapentacyclo[13.9.0.0^{3,13}.0^{4,11}.0^{5,9}]tetracosa-3(13),17,21-triene-7-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,4S,5R,7S,9S,11R,15R,17Z,21Z)-4,7,15,19,19,22-hexamethyl-12-oxo-14-oxapentacyclo[13.9.0.0^{3,13}.0^{4,11}.0^{5,9}]tetracosa-3(13),17,21-triene-7-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C\C1=C\CC(C)(C)\C=C/C[C@@]2(C)OC3=C(C[C@@H]2CC1)[C@@]1(C)[C@@H]2C[C@](C)(C[C@@H]2C[C@H]1C3=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H42O4/c1-18-8-9-20-15-22-25(34-29(20,5)12-7-11-27(2,3)13-10-18)24(31)21-14-19-16-28(4,26(32)33)17-23(19)30(21,22)6/h7,10-11,19-21,23H,8-9,12-17H2,1-6H3,(H,32,33)/b11-7-,18-10-/t19-,20-,21-,23+,28-,29+,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HWSXFPLTMMDVHW-MHDHAJMXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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