Showing NP-Card for 3beta,5alpha,9alpha,14beta-tetrahydroxy-(22E)-ergosta-7,22-diene-6-one (NP0025703)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:45:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025703 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3beta,5alpha,9alpha,14beta-tetrahydroxy-(22E)-ergosta-7,22-diene-6-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3beta,5alpha,9alpha,14beta-tetrahydroxy-(22E)-ergosta-7,22-diene-6-one is found in Tricholoma matsutake. It was first documented in 2001 (Yaoita, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025703 (3beta,5alpha,9alpha,14beta-tetrahydroxy-(22E)-ergosta-7,22-diene-6-one)Mrv1652306192119453D 77 80 0 0 0 0 999 V2000 -3.0728 -0.2783 -2.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6279 0.3888 -0.9132 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8773 0.6819 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2876 1.9223 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5233 2.3140 1.0057 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5187 1.1661 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1891 3.0330 2.3462 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3680 2.1775 3.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 4.3738 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 -0.4672 -0.0809 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2430 0.2390 1.2399 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1790 -0.1967 1.6006 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5876 -1.2359 0.5437 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1575 -2.5237 1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -1.3012 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -2.2245 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 -2.2490 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9301 -3.1433 1.5238 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 -1.0739 0.2552 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9930 0.0164 1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5009 -1.3767 -0.0272 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1903 -0.2126 -0.7383 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5037 -0.6055 -1.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4361 0.2329 -1.9871 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9610 0.5227 -1.7041 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2223 -0.6714 -1.0251 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1872 -1.8548 -2.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7426 -0.2672 -0.5922 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7809 0.9563 0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 0.0324 -1.8216 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3981 0.3227 -1.4566 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2560 -0.8622 -0.7146 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3922 -2.0776 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 0.2592 -2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2706 -0.2746 -2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3896 -1.3139 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 1.3404 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4472 -0.1851 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 2.7621 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0567 3.0414 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8412 0.7348 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0948 0.3601 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4165 1.5313 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1420 3.2643 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 1.9411 2.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2169 2.7111 4.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 1.2381 3.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0458 5.0028 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 4.2400 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 4.9227 3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 -1.3939 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2684 1.3305 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 -0.0290 2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.6871 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 -0.6123 2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 -2.4278 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 -2.9692 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -0.2982 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0383 -1.5633 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6223 -2.3015 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2896 0.6390 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9944 -0.8412 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 1.1314 -2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5345 -0.5236 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 1.4181 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4753 0.7853 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -1.5226 -3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1716 -2.3007 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 -2.6628 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 0.8867 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 0.9177 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 -0.7914 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 0.5449 -2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 1.2381 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -1.7936 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 -2.8327 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 -2.5712 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 28 15 1 0 0 0 0 21 19 1 0 0 0 0 26 25 1 0 0 0 0 26 19 1 0 0 0 0 28 30 1 0 0 0 0 15 13 1 0 0 0 0 10 11 1 0 0 0 0 32 31 1 0 0 0 0 31 30 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 24 22 1 0 0 0 0 2 1 1 0 0 0 0 32 13 1 0 0 0 0 3 4 2 0 0 0 0 24 25 1 0 0 0 0 4 5 1 0 0 0 0 26 27 1 6 0 0 0 5 7 1 0 0 0 0 22 21 1 0 0 0 0 7 8 1 0 0 0 0 22 23 1 0 0 0 0 13 12 1 0 0 0 0 32 33 1 6 0 0 0 12 11 1 0 0 0 0 13 14 1 1 0 0 0 10 32 1 0 0 0 0 7 9 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 1 0 0 0 19 17 1 0 0 0 0 19 20 1 1 0 0 0 17 16 1 0 0 0 0 5 6 1 0 0 0 0 16 15 2 0 0 0 0 17 18 2 0 0 0 0 23 62 1 0 0 0 0 3 38 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 22 61 1 1 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 16 57 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 10 51 1 1 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 2 37 1 6 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 6 0 0 0 7 44 1 1 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 14 56 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 29 70 1 0 0 0 0 20 58 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 M END 3D MOL for NP0025703 (3beta,5alpha,9alpha,14beta-tetrahydroxy-(22E)-ergosta-7,22-diene-6-one)RDKit 3D 77 80 0 0 0 0 0 0 0 0999 V2000 -3.0728 -0.2783 -2.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6279 0.3888 -0.9132 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8773 0.6819 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2876 1.9223 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5233 2.3140 1.0057 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5187 1.1661 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1891 3.0330 2.3462 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3680 2.1775 3.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 4.3738 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 -0.4672 -0.0809 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2430 0.2390 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 -0.1967 1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 -1.2359 0.5437 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1575 -2.5237 1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -1.3012 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -2.2245 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 -2.2490 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9301 -3.1433 1.5238 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 -1.0739 0.2552 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9930 0.0164 1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5009 -1.3767 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1903 -0.2126 -0.7383 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5037 -0.6055 -1.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4361 0.2329 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9610 0.5227 -1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2223 -0.6714 -1.0251 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1872 -1.8548 -2.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7426 -0.2672 -0.5922 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7809 0.9563 0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 0.0324 -1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 0.3227 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 -0.8622 -0.7146 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3922 -2.0776 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 0.2592 -2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2706 -0.2746 -2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3896 -1.3139 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 1.3404 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4472 -0.1851 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 2.7621 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0567 3.0414 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8412 0.7348 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0948 0.3601 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4165 1.5313 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1420 3.2643 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 1.9411 2.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2169 2.7111 4.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 1.2381 3.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0458 5.0028 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 4.2400 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 4.9227 3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 -1.3939 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2684 1.3305 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 -0.0290 2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.6871 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 -0.6123 2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 -2.4278 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 -2.9692 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -0.2982 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0383 -1.5633 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6223 -2.3015 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2896 0.6390 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9944 -0.8412 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 1.1314 -2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5345 -0.5236 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 1.4181 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4753 0.7853 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -1.5226 -3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1716 -2.3007 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 -2.6628 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 0.8867 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 0.9177 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 -0.7914 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 0.5449 -2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 1.2381 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -1.7936 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 -2.8327 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 -2.5712 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 28 15 1 0 21 19 1 0 26 25 1 0 26 19 1 0 28 30 1 0 15 13 1 0 10 11 1 0 32 31 1 0 31 30 1 0 2 3 1 0 2 10 1 0 24 22 1 0 2 1 1 0 32 13 1 0 3 4 2 0 24 25 1 0 4 5 1 0 26 27 1 6 5 7 1 0 22 21 1 0 7 8 1 0 22 23 1 0 13 12 1 0 32 33 1 6 12 11 1 0 13 14 1 1 10 32 1 0 7 9 1 0 26 28 1 0 28 29 1 1 19 17 1 0 19 20 1 1 17 16 1 0 5 6 1 0 16 15 2 0 17 18 2 0 23 62 1 0 3 38 1 0 24 63 1 0 24 64 1 0 22 61 1 1 21 59 1 0 21 60 1 0 25 65 1 0 25 66 1 0 16 57 1 0 31 73 1 0 31 74 1 0 30 71 1 0 30 72 1 0 27 67 1 0 27 68 1 0 27 69 1 0 12 54 1 0 12 55 1 0 10 51 1 1 11 52 1 0 11 53 1 0 2 37 1 6 1 34 1 0 1 35 1 0 1 36 1 0 4 39 1 0 5 40 1 6 7 44 1 1 8 45 1 0 8 46 1 0 8 47 1 0 33 75 1 0 33 76 1 0 33 77 1 0 14 56 1 0 9 48 1 0 9 49 1 0 9 50 1 0 29 70 1 0 20 58 1 0 6 41 1 0 6 42 1 0 6 43 1 0 M END 3D SDF for NP0025703 (3beta,5alpha,9alpha,14beta-tetrahydroxy-(22E)-ergosta-7,22-diene-6-one)Mrv1652306192119453D 77 80 0 0 0 0 999 V2000 -3.0728 -0.2783 -2.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6279 0.3888 -0.9132 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8773 0.6819 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2876 1.9223 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5233 2.3140 1.0057 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5187 1.1661 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1891 3.0330 2.3462 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3680 2.1775 3.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 4.3738 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 -0.4672 -0.0809 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2430 0.2390 1.2399 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1790 -0.1967 1.6006 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5876 -1.2359 0.5437 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1575 -2.5237 1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -1.3012 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -2.2245 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 -2.2490 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9301 -3.1433 1.5238 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 -1.0739 0.2552 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9930 0.0164 1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5009 -1.3767 -0.0272 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1903 -0.2126 -0.7383 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5037 -0.6055 -1.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4361 0.2329 -1.9871 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9610 0.5227 -1.7041 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2223 -0.6714 -1.0251 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1872 -1.8548 -2.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7426 -0.2672 -0.5922 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7809 0.9563 0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 0.0324 -1.8216 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3981 0.3227 -1.4566 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2560 -0.8622 -0.7146 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3922 -2.0776 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 0.2592 -2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2706 -0.2746 -2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3896 -1.3139 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 1.3404 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4472 -0.1851 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 2.7621 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0567 3.0414 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8412 0.7348 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0948 0.3601 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4165 1.5313 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1420 3.2643 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 1.9411 2.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2169 2.7111 4.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 1.2381 3.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0458 5.0028 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 4.2400 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 4.9227 3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 -1.3939 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2684 1.3305 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 -0.0290 2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.6871 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 -0.6123 2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 -2.4278 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 -2.9692 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -0.2982 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0383 -1.5633 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6223 -2.3015 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2896 0.6390 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9944 -0.8412 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 1.1314 -2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5345 -0.5236 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 1.4181 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4753 0.7853 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -1.5226 -3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1716 -2.3007 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 -2.6628 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 0.8867 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 0.9177 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 -0.7914 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 0.5449 -2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 1.2381 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -1.7936 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 -2.8327 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 -2.5712 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 28 15 1 0 0 0 0 21 19 1 0 0 0 0 26 25 1 0 0 0 0 26 19 1 0 0 0 0 28 30 1 0 0 0 0 15 13 1 0 0 0 0 10 11 1 0 0 0 0 32 31 1 0 0 0 0 31 30 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 24 22 1 0 0 0 0 2 1 1 0 0 0 0 32 13 1 0 0 0 0 3 4 2 0 0 0 0 24 25 1 0 0 0 0 4 5 1 0 0 0 0 26 27 1 6 0 0 0 5 7 1 0 0 0 0 22 21 1 0 0 0 0 7 8 1 0 0 0 0 22 23 1 0 0 0 0 13 12 1 0 0 0 0 32 33 1 6 0 0 0 12 11 1 0 0 0 0 13 14 1 1 0 0 0 10 32 1 0 0 0 0 7 9 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 1 0 0 0 19 17 1 0 0 0 0 19 20 1 1 0 0 0 17 16 1 0 0 0 0 5 6 1 0 0 0 0 16 15 2 0 0 0 0 17 18 2 0 0 0 0 23 62 1 0 0 0 0 3 38 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 22 61 1 1 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 16 57 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 10 51 1 1 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 2 37 1 6 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 6 0 0 0 7 44 1 1 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 14 56 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 29 70 1 0 0 0 0 20 58 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 M END > <DATABASE_ID> NP0025703 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3(O[H])C(=C([H])C(=O)[C@@]2(O[H])C1([H])[H])[C@@]1(O[H])C([H])([H])C([H])([H])[C@@]([H])([C@]([H])(C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H44O5/c1-17(2)18(3)7-8-19(4)21-10-12-26(31)22-15-23(30)28(33)16-20(29)9-11-25(28,6)27(22,32)14-13-24(21,26)5/h7-8,15,17-21,29,31-33H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20+,21+,24-,25-,26+,27-,28+/m1/s1 > <INCHI_KEY> RLODFSODJNFIMP-WQWPOOCMSA-N > <FORMULA> C28H44O5 > <MOLECULAR_WEIGHT> 460.655 > <EXACT_MASS> 460.318874517 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 77 > <JCHEM_AVERAGE_POLARIZABILITY> 53.345165266351735 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,5S,7R,11R,14S,15R)-14-[(2S,3E,5S)-5,6-dimethylhept-3-en-2-yl]-1,5,7,11-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one > <ALOGPS_LOGP> 3.13 > <JCHEM_LOGP> 3.6474773343333338 > <ALOGPS_LOGS> -4.52 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.445792113120376 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.446226557959154 > <JCHEM_PKA_STRONGEST_BASIC> -2.7340582031053904 > <JCHEM_POLAR_SURFACE_AREA> 97.99000000000001 > <JCHEM_REFRACTIVITY> 131.03029999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.39e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,5S,7R,11R,14S,15R)-14-[(2S,3E,5S)-5,6-dimethylhept-3-en-2-yl]-1,5,7,11-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025703 (3beta,5alpha,9alpha,14beta-tetrahydroxy-(22E)-ergosta-7,22-diene-6-one)RDKit 3D 77 80 0 0 0 0 0 0 0 0999 V2000 -3.0728 -0.2783 -2.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6279 0.3888 -0.9132 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8773 0.6819 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2876 1.9223 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5233 2.3140 1.0057 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5187 1.1661 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1891 3.0330 2.3462 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3680 2.1775 3.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 4.3738 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 -0.4672 -0.0809 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2430 0.2390 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 -0.1967 1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 -1.2359 0.5437 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1575 -2.5237 1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -1.3012 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -2.2245 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 -2.2490 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9301 -3.1433 1.5238 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 -1.0739 0.2552 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9930 0.0164 1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5009 -1.3767 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1903 -0.2126 -0.7383 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5037 -0.6055 -1.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4361 0.2329 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9610 0.5227 -1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2223 -0.6714 -1.0251 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1872 -1.8548 -2.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7426 -0.2672 -0.5922 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7809 0.9563 0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 0.0324 -1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 0.3227 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 -0.8622 -0.7146 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3922 -2.0776 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 0.2592 -2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2706 -0.2746 -2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3896 -1.3139 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 1.3404 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4472 -0.1851 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 2.7621 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0567 3.0414 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8412 0.7348 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0948 0.3601 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4165 1.5313 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1420 3.2643 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 1.9411 2.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2169 2.7111 4.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 1.2381 3.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0458 5.0028 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 4.2400 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 4.9227 3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 -1.3939 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2684 1.3305 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 -0.0290 2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.6871 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 -0.6123 2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 -2.4278 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 -2.9692 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 -0.2982 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0383 -1.5633 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6223 -2.3015 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2896 0.6390 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9944 -0.8412 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 1.1314 -2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5345 -0.5236 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 1.4181 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4753 0.7853 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 -1.5226 -3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1716 -2.3007 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 -2.6628 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 0.8867 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 0.9177 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 -0.7914 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 0.5449 -2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 1.2381 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -1.7936 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 -2.8327 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 -2.5712 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 28 15 1 0 21 19 1 0 26 25 1 0 26 19 1 0 28 30 1 0 15 13 1 0 10 11 1 0 32 31 1 0 31 30 1 0 2 3 1 0 2 10 1 0 24 22 1 0 2 1 1 0 32 13 1 0 3 4 2 0 24 25 1 0 4 5 1 0 26 27 1 6 5 7 1 0 22 21 1 0 7 8 1 0 22 23 1 0 13 12 1 0 32 33 1 6 12 11 1 0 13 14 1 1 10 32 1 0 7 9 1 0 26 28 1 0 28 29 1 1 19 17 1 0 19 20 1 1 17 16 1 0 5 6 1 0 16 15 2 0 17 18 2 0 23 62 1 0 3 38 1 0 24 63 1 0 24 64 1 0 22 61 1 1 21 59 1 0 21 60 1 0 25 65 1 0 25 66 1 0 16 57 1 0 31 73 1 0 31 74 1 0 30 71 1 0 30 72 1 0 27 67 1 0 27 68 1 0 27 69 1 0 12 54 1 0 12 55 1 0 10 51 1 1 11 52 1 0 11 53 1 0 2 37 1 6 1 34 1 0 1 35 1 0 1 36 1 0 4 39 1 0 5 40 1 6 7 44 1 1 8 45 1 0 8 46 1 0 8 47 1 0 33 75 1 0 33 76 1 0 33 77 1 0 14 56 1 0 9 48 1 0 9 49 1 0 9 50 1 0 29 70 1 0 20 58 1 0 6 41 1 0 6 42 1 0 6 43 1 0 M END PDB for NP0025703 (3beta,5alpha,9alpha,14beta-tetrahydroxy-(22E)-ergosta-7,22-diene-6-one)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -3.073 -0.278 -2.216 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.628 0.389 -0.913 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.877 0.682 -0.100 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.288 1.922 0.216 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.523 2.314 1.006 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.519 1.166 1.234 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.189 3.033 2.346 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.368 2.178 3.317 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.479 4.374 2.119 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.632 -0.467 -0.081 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.243 0.239 1.240 0.00 0.00 C+0 HETATM 12 C UNK 0 0.179 -0.197 1.601 0.00 0.00 C+0 HETATM 13 C UNK 0 0.588 -1.236 0.544 0.00 0.00 C+0 HETATM 14 O UNK 0 0.158 -2.524 1.026 0.00 0.00 O+0 HETATM 15 C UNK 0 2.101 -1.301 0.339 0.00 0.00 C+0 HETATM 16 C UNK 0 2.838 -2.224 0.994 0.00 0.00 C+0 HETATM 17 C UNK 0 4.320 -2.249 0.942 0.00 0.00 C+0 HETATM 18 O UNK 0 4.930 -3.143 1.524 0.00 0.00 O+0 HETATM 19 C UNK 0 5.022 -1.074 0.255 0.00 0.00 C+0 HETATM 20 O UNK 0 4.993 0.016 1.207 0.00 0.00 O+0 HETATM 21 C UNK 0 6.501 -1.377 -0.027 0.00 0.00 C+0 HETATM 22 C UNK 0 7.190 -0.213 -0.738 0.00 0.00 C+0 HETATM 23 O UNK 0 8.504 -0.606 -1.126 0.00 0.00 O+0 HETATM 24 C UNK 0 6.436 0.233 -1.987 0.00 0.00 C+0 HETATM 25 C UNK 0 4.961 0.523 -1.704 0.00 0.00 C+0 HETATM 26 C UNK 0 4.222 -0.671 -1.025 0.00 0.00 C+0 HETATM 27 C UNK 0 4.187 -1.855 -2.041 0.00 0.00 C+0 HETATM 28 C UNK 0 2.743 -0.267 -0.592 0.00 0.00 C+0 HETATM 29 O UNK 0 2.781 0.956 0.155 0.00 0.00 O+0 HETATM 30 C UNK 0 1.854 0.032 -1.822 0.00 0.00 C+0 HETATM 31 C UNK 0 0.398 0.323 -1.457 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.256 -0.862 -0.715 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.392 -2.078 -1.659 0.00 0.00 C+0 HETATM 34 H UNK 0 -3.914 0.259 -2.671 0.00 0.00 H+0 HETATM 35 H UNK 0 -2.271 -0.275 -2.958 0.00 0.00 H+0 HETATM 36 H UNK 0 -3.390 -1.314 -2.051 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.148 1.340 -1.175 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.447 -0.185 0.226 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.691 2.762 -0.140 0.00 0.00 H+0 HETATM 40 H UNK 0 -6.057 3.041 0.377 0.00 0.00 H+0 HETATM 41 H UNK 0 -6.841 0.735 0.280 0.00 0.00 H+0 HETATM 42 H UNK 0 -6.095 0.360 1.841 0.00 0.00 H+0 HETATM 43 H UNK 0 -7.417 1.531 1.745 0.00 0.00 H+0 HETATM 44 H UNK 0 -6.142 3.264 2.842 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.379 1.941 2.912 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.217 2.711 4.262 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.875 1.238 3.554 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.046 5.003 1.425 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.470 4.240 1.718 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.388 4.923 3.063 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.157 -1.394 0.197 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.268 1.331 1.139 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.942 -0.029 2.040 0.00 0.00 H+0 HETATM 54 H UNK 0 0.824 0.687 1.601 0.00 0.00 H+0 HETATM 55 H UNK 0 0.202 -0.612 2.615 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.720 -2.428 1.431 0.00 0.00 H+0 HETATM 57 H UNK 0 2.397 -2.969 1.648 0.00 0.00 H+0 HETATM 58 H UNK 0 5.454 -0.298 2.010 0.00 0.00 H+0 HETATM 59 H UNK 0 7.038 -1.563 0.913 0.00 0.00 H+0 HETATM 60 H UNK 0 6.622 -2.301 -0.604 0.00 0.00 H+0 HETATM 61 H UNK 0 7.290 0.639 -0.055 0.00 0.00 H+0 HETATM 62 H UNK 0 8.994 -0.841 -0.320 0.00 0.00 H+0 HETATM 63 H UNK 0 6.914 1.131 -2.398 0.00 0.00 H+0 HETATM 64 H UNK 0 6.535 -0.524 -2.775 0.00 0.00 H+0 HETATM 65 H UNK 0 4.906 1.418 -1.073 0.00 0.00 H+0 HETATM 66 H UNK 0 4.475 0.785 -2.651 0.00 0.00 H+0 HETATM 67 H UNK 0 3.841 -1.523 -3.026 0.00 0.00 H+0 HETATM 68 H UNK 0 5.172 -2.301 -2.204 0.00 0.00 H+0 HETATM 69 H UNK 0 3.524 -2.663 -1.718 0.00 0.00 H+0 HETATM 70 H UNK 0 3.536 0.887 0.778 0.00 0.00 H+0 HETATM 71 H UNK 0 2.233 0.918 -2.346 0.00 0.00 H+0 HETATM 72 H UNK 0 1.868 -0.791 -2.541 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.149 0.545 -2.380 0.00 0.00 H+0 HETATM 74 H UNK 0 0.354 1.238 -0.854 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.770 -1.794 -2.644 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.073 -2.833 -1.252 0.00 0.00 H+0 HETATM 77 H UNK 0 0.572 -2.571 -1.821 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 3 10 1 37 CONECT 3 2 4 38 CONECT 4 3 5 39 CONECT 5 4 7 6 40 CONECT 6 5 41 42 43 CONECT 7 5 8 9 44 CONECT 8 7 45 46 47 CONECT 9 7 48 49 50 CONECT 10 11 2 32 51 CONECT 11 10 12 52 53 CONECT 12 13 11 54 55 CONECT 13 15 32 12 14 CONECT 14 13 56 CONECT 15 28 13 16 CONECT 16 17 15 57 CONECT 17 19 16 18 CONECT 18 17 CONECT 19 21 26 17 20 CONECT 20 19 58 CONECT 21 19 22 59 60 CONECT 22 24 21 23 61 CONECT 23 22 62 CONECT 24 22 25 63 64 CONECT 25 26 24 65 66 CONECT 26 25 19 27 28 CONECT 27 26 67 68 69 CONECT 28 15 30 26 29 CONECT 29 28 70 CONECT 30 28 31 71 72 CONECT 31 32 30 73 74 CONECT 32 31 13 33 10 CONECT 33 32 75 76 77 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 2 CONECT 38 3 CONECT 39 4 CONECT 40 5 CONECT 41 6 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 8 CONECT 46 8 CONECT 47 8 CONECT 48 9 CONECT 49 9 CONECT 50 9 CONECT 51 10 CONECT 52 11 CONECT 53 11 CONECT 54 12 CONECT 55 12 CONECT 56 14 CONECT 57 16 CONECT 58 20 CONECT 59 21 CONECT 60 21 CONECT 61 22 CONECT 62 23 CONECT 63 24 CONECT 64 24 CONECT 65 25 CONECT 66 25 CONECT 67 27 CONECT 68 27 CONECT 69 27 CONECT 70 29 CONECT 71 30 CONECT 72 30 CONECT 73 31 CONECT 74 31 CONECT 75 33 CONECT 76 33 CONECT 77 33 MASTER 0 0 0 0 0 0 0 0 77 0 160 0 END 3D PDB for NP0025703 (3beta,5alpha,9alpha,14beta-tetrahydroxy-(22E)-ergosta-7,22-diene-6-one)SMILES for NP0025703 (3beta,5alpha,9alpha,14beta-tetrahydroxy-(22E)-ergosta-7,22-diene-6-one)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3(O[H])C(=C([H])C(=O)[C@@]2(O[H])C1([H])[H])[C@@]1(O[H])C([H])([H])C([H])([H])[C@@]([H])([C@]([H])(C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H] INCHI for NP0025703 (3beta,5alpha,9alpha,14beta-tetrahydroxy-(22E)-ergosta-7,22-diene-6-one)InChI=1S/C28H44O5/c1-17(2)18(3)7-8-19(4)21-10-12-26(31)22-15-23(30)28(33)16-20(29)9-11-25(28,6)27(22,32)14-13-24(21,26)5/h7-8,15,17-21,29,31-33H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20+,21+,24-,25-,26+,27-,28+/m1/s1 Structure for NP0025703 (3beta,5alpha,9alpha,14beta-tetrahydroxy-(22E)-ergosta-7,22-diene-6-one)3D Structure for NP0025703 (3beta,5alpha,9alpha,14beta-tetrahydroxy-(22E)-ergosta-7,22-diene-6-one) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H44O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 460.6550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 460.31887 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R,5S,7R,11R,14S,15R)-14-[(2S,3E,5S)-5,6-dimethylhept-3-en-2-yl]-1,5,7,11-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R,5S,7R,11R,14S,15R)-14-[(2S,3E,5S)-5,6-dimethylhept-3-en-2-yl]-1,5,7,11-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3(O[H])C(=C([H])C(=O)[C@@]2(O[H])C1([H])[H])[C@@]1(O[H])C([H])([H])C([H])([H])[C@@]([H])([C@]([H])(C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H44O5/c1-17(2)18(3)7-8-19(4)21-10-12-26(31)22-15-23(30)28(33)16-20(29)9-11-25(28,6)27(22,32)14-13-24(21,26)5/h7-8,15,17-21,29,31-33H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20+,21+,24-,25-,26+,27-,28+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RLODFSODJNFIMP-WQWPOOCMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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