Showing NP-Card for 5alpha,9alpha-epidioxy-(22E)-ergosta-7,22-diene-3beta,6alpha-diol (NP0025702)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:45:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025702 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 5alpha,9alpha-epidioxy-(22E)-ergosta-7,22-diene-3beta,6alpha-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 5alpha,9alpha-epidioxy-(22E)-ergosta-7,22-diene-3beta,6alpha-diol is found in edible mushroom , Panellus serotinus, Lepista nuda (BULL.:FR.) COOKE , Panellus eryngii (DC.:FR.) QUEL., Panellus serotinus (PERS.:FR.) KUHN. and Tricholoma matsutake (S.ITO et IMAI) SING> . It was first documented in 2001 (Yaoita, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025702 (5alpha,9alpha-epidioxy-(22E)-ergosta-7,22-diene-3beta,6alpha-diol)Mrv1652306192119453D 76 80 0 0 0 0 999 V2000 -3.9186 0.2564 -2.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 0.4925 -1.2027 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6801 0.5642 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 1.6795 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 1.7452 2.1383 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6186 2.2039 3.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8496 2.6120 2.0001 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7675 2.4533 3.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5807 4.1011 1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8204 -0.6119 -1.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0504 -0.7125 -2.5214 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3711 -1.1834 -2.1895 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3183 -1.5349 -0.7037 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5874 -1.6802 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -1.8899 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 -2.3216 0.3470 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4970 -3.4999 -0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 -2.5950 1.8371 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8562 -2.9157 2.6471 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5722 -3.1169 4.1322 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8003 -3.2809 4.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 -1.9345 4.7166 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5076 -1.7024 3.9587 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7178 -1.4841 2.4250 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2657 -0.0595 2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -1.8069 1.6177 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1843 -1.0952 2.2058 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0428 -1.0172 1.2860 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6766 -0.5080 -0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0971 0.9249 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 -3.2351 1.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 -3.7566 1.8696 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3918 -0.7286 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4383 0.3172 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7123 1.0125 -2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 1.4604 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 -0.3543 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 2.5962 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 0.7270 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1201 2.2174 4.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 1.5199 3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 3.2040 3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4102 2.2378 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7240 2.9589 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9823 1.3970 3.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3246 2.8839 4.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5234 4.6380 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0743 4.5666 2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 4.2602 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 -1.5770 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 -1.4217 -3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 0.2518 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 -0.3796 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -2.0438 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 -2.5306 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 -1.8605 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7449 -1.5481 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8466 -4.2045 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5978 -2.1156 2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3339 -3.8286 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 -4.0365 4.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3296 -2.4730 4.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -1.0329 4.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 -2.1235 5.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 -2.5656 4.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 -0.8400 4.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 0.2336 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 0.0423 2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 0.6841 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -1.6007 3.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4446 -0.0696 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -2.0118 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 -0.3666 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 1.5950 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8669 0.9622 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 1.3561 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 26 14 1 0 0 0 0 19 18 1 0 0 0 0 24 23 1 0 0 0 0 24 18 1 0 0 0 0 26 27 1 0 0 0 0 14 13 1 0 0 0 0 10 11 1 0 0 0 0 29 28 1 0 0 0 0 28 27 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 22 20 1 0 0 0 0 2 1 1 0 0 0 0 29 13 1 0 0 0 0 3 4 2 0 0 0 0 22 23 1 0 0 0 0 4 5 1 0 0 0 0 24 25 1 1 0 0 0 5 7 1 0 0 0 0 20 19 1 0 0 0 0 7 8 1 0 0 0 0 20 21 1 0 0 0 0 13 12 1 0 0 0 0 29 30 1 1 0 0 0 12 11 1 0 0 0 0 13 55 1 6 0 0 0 10 29 1 0 0 0 0 7 9 1 0 0 0 0 24 26 1 0 0 0 0 26 31 1 6 0 0 0 18 16 1 0 0 0 0 18 32 1 6 0 0 0 31 32 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 15 14 2 0 0 0 0 5 6 1 0 0 0 0 21 62 1 0 0 0 0 3 37 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 20 61 1 6 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 16 57 1 1 0 0 0 15 56 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 10 50 1 1 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 2 36 1 6 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 1 0 0 0 7 43 1 6 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 17 58 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 M END 3D MOL for NP0025702 (5alpha,9alpha-epidioxy-(22E)-ergosta-7,22-diene-3beta,6alpha-diol)RDKit 3D 76 80 0 0 0 0 0 0 0 0999 V2000 -3.9186 0.2564 -2.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 0.4925 -1.2027 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6801 0.5642 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 1.6795 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 1.7452 2.1383 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6186 2.2039 3.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8496 2.6120 2.0001 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7675 2.4533 3.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5807 4.1011 1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8204 -0.6119 -1.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0504 -0.7125 -2.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 -1.1834 -2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3183 -1.5349 -0.7037 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5874 -1.6802 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -1.8899 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 -2.3216 0.3470 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4970 -3.4999 -0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 -2.5950 1.8371 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8562 -2.9157 2.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5722 -3.1169 4.1322 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8003 -3.2809 4.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 -1.9345 4.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 -1.7024 3.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7178 -1.4841 2.4250 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2657 -0.0595 2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -1.8069 1.6177 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1843 -1.0952 2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 -1.0172 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -0.5080 -0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0971 0.9249 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 -3.2351 1.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 -3.7566 1.8696 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3918 -0.7286 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4383 0.3172 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7123 1.0125 -2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 1.4604 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 -0.3543 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 2.5962 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 0.7270 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1201 2.2174 4.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 1.5199 3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 3.2040 3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4102 2.2378 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7240 2.9589 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9823 1.3970 3.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3246 2.8839 4.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5234 4.6380 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0743 4.5666 2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 4.2602 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 -1.5770 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 -1.4217 -3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 0.2518 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 -0.3796 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -2.0438 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 -2.5306 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 -1.8605 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7449 -1.5481 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8466 -4.2045 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5978 -2.1156 2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3339 -3.8286 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 -4.0365 4.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3296 -2.4730 4.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -1.0329 4.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 -2.1235 5.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 -2.5656 4.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 -0.8400 4.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 0.2336 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 0.0423 2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 0.6841 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -1.6007 3.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4446 -0.0696 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -2.0118 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 -0.3666 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 1.5950 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8669 0.9622 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 1.3561 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 26 14 1 0 19 18 1 0 24 23 1 0 24 18 1 0 26 27 1 0 14 13 1 0 10 11 1 0 29 28 1 0 28 27 1 0 2 3 1 0 2 10 1 0 22 20 1 0 2 1 1 0 29 13 1 0 3 4 2 0 22 23 1 0 4 5 1 0 24 25 1 1 5 7 1 0 20 19 1 0 7 8 1 0 20 21 1 0 13 12 1 0 29 30 1 1 12 11 1 0 13 55 1 6 10 29 1 0 7 9 1 0 24 26 1 0 26 31 1 6 18 16 1 0 18 32 1 6 31 32 1 0 16 15 1 0 16 17 1 0 15 14 2 0 5 6 1 0 21 62 1 0 3 37 1 0 22 63 1 0 22 64 1 0 20 61 1 6 19 59 1 0 19 60 1 0 23 65 1 0 23 66 1 0 16 57 1 1 15 56 1 0 28 72 1 0 28 73 1 0 27 70 1 0 27 71 1 0 25 67 1 0 25 68 1 0 25 69 1 0 12 53 1 0 12 54 1 0 10 50 1 1 11 51 1 0 11 52 1 0 2 36 1 6 1 33 1 0 1 34 1 0 1 35 1 0 4 38 1 0 5 39 1 1 7 43 1 6 8 44 1 0 8 45 1 0 8 46 1 0 30 74 1 0 30 75 1 0 30 76 1 0 9 47 1 0 9 48 1 0 9 49 1 0 17 58 1 0 6 40 1 0 6 41 1 0 6 42 1 0 M END 3D SDF for NP0025702 (5alpha,9alpha-epidioxy-(22E)-ergosta-7,22-diene-3beta,6alpha-diol)Mrv1652306192119453D 76 80 0 0 0 0 999 V2000 -3.9186 0.2564 -2.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 0.4925 -1.2027 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6801 0.5642 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 1.6795 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 1.7452 2.1383 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6186 2.2039 3.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8496 2.6120 2.0001 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7675 2.4533 3.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5807 4.1011 1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8204 -0.6119 -1.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0504 -0.7125 -2.5214 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3711 -1.1834 -2.1895 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3183 -1.5349 -0.7037 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5874 -1.6802 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -1.8899 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 -2.3216 0.3470 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4970 -3.4999 -0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 -2.5950 1.8371 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8562 -2.9157 2.6471 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5722 -3.1169 4.1322 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8003 -3.2809 4.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 -1.9345 4.7166 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5076 -1.7024 3.9587 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7178 -1.4841 2.4250 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2657 -0.0595 2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -1.8069 1.6177 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1843 -1.0952 2.2058 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0428 -1.0172 1.2860 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6766 -0.5080 -0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0971 0.9249 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 -3.2351 1.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 -3.7566 1.8696 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3918 -0.7286 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4383 0.3172 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7123 1.0125 -2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 1.4604 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 -0.3543 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 2.5962 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 0.7270 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1201 2.2174 4.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 1.5199 3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 3.2040 3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4102 2.2378 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7240 2.9589 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9823 1.3970 3.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3246 2.8839 4.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5234 4.6380 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0743 4.5666 2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 4.2602 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 -1.5770 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 -1.4217 -3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 0.2518 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 -0.3796 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -2.0438 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 -2.5306 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 -1.8605 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7449 -1.5481 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8466 -4.2045 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5978 -2.1156 2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3339 -3.8286 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 -4.0365 4.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3296 -2.4730 4.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -1.0329 4.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 -2.1235 5.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 -2.5656 4.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 -0.8400 4.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 0.2336 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 0.0423 2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 0.6841 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -1.6007 3.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4446 -0.0696 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -2.0118 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 -0.3666 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 1.5950 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8669 0.9622 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 1.3561 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 26 14 1 0 0 0 0 19 18 1 0 0 0 0 24 23 1 0 0 0 0 24 18 1 0 0 0 0 26 27 1 0 0 0 0 14 13 1 0 0 0 0 10 11 1 0 0 0 0 29 28 1 0 0 0 0 28 27 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 22 20 1 0 0 0 0 2 1 1 0 0 0 0 29 13 1 0 0 0 0 3 4 2 0 0 0 0 22 23 1 0 0 0 0 4 5 1 0 0 0 0 24 25 1 1 0 0 0 5 7 1 0 0 0 0 20 19 1 0 0 0 0 7 8 1 0 0 0 0 20 21 1 0 0 0 0 13 12 1 0 0 0 0 29 30 1 1 0 0 0 12 11 1 0 0 0 0 13 55 1 6 0 0 0 10 29 1 0 0 0 0 7 9 1 0 0 0 0 24 26 1 0 0 0 0 26 31 1 6 0 0 0 18 16 1 0 0 0 0 18 32 1 6 0 0 0 31 32 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 0 0 0 0 15 14 2 0 0 0 0 5 6 1 0 0 0 0 21 62 1 0 0 0 0 3 37 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 20 61 1 6 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 16 57 1 1 0 0 0 15 56 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 10 50 1 1 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 2 36 1 6 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 1 0 0 0 7 43 1 6 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 17 58 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 M END > <DATABASE_ID> NP0025702 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])=C2[C@]3([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@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]22OO[C@@]11C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20+,21-,22+,24+,25-,26-,27-,28+/m1/s1 > <INCHI_KEY> XCRHWCBOUDKLGM-WIHIOLOESA-N > <FORMULA> C28H44O4 > <MOLECULAR_WEIGHT> 444.656 > <EXACT_MASS> 444.323959897 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 52.56730373052813 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,5R,8R,9R,12R,13R,16S)-8-[(2S,3E,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-3-ene-2,16-diol > <ALOGPS_LOGP> 4.96 > <JCHEM_LOGP> 5.229377415999999 > <ALOGPS_LOGS> -5.40 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.169677950727518 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.453051305092185 > <JCHEM_PKA_STRONGEST_BASIC> -2.731290462382888 > <JCHEM_POLAR_SURFACE_AREA> 58.92 > <JCHEM_REFRACTIVITY> 127.919 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.79e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,5R,8R,9R,12R,13R,16S)-8-[(2S,3E,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-3-ene-2,16-diol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025702 (5alpha,9alpha-epidioxy-(22E)-ergosta-7,22-diene-3beta,6alpha-diol)RDKit 3D 76 80 0 0 0 0 0 0 0 0999 V2000 -3.9186 0.2564 -2.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 0.4925 -1.2027 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6801 0.5642 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 1.6795 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 1.7452 2.1383 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6186 2.2039 3.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8496 2.6120 2.0001 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7675 2.4533 3.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5807 4.1011 1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8204 -0.6119 -1.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0504 -0.7125 -2.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 -1.1834 -2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3183 -1.5349 -0.7037 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5874 -1.6802 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -1.8899 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 -2.3216 0.3470 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4970 -3.4999 -0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 -2.5950 1.8371 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8562 -2.9157 2.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5722 -3.1169 4.1322 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8003 -3.2809 4.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 -1.9345 4.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 -1.7024 3.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7178 -1.4841 2.4250 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2657 -0.0595 2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -1.8069 1.6177 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1843 -1.0952 2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 -1.0172 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -0.5080 -0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0971 0.9249 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 -3.2351 1.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 -3.7566 1.8696 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3918 -0.7286 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4383 0.3172 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7123 1.0125 -2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 1.4604 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 -0.3543 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 2.5962 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 0.7270 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1201 2.2174 4.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 1.5199 3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 3.2040 3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4102 2.2378 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7240 2.9589 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9823 1.3970 3.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3246 2.8839 4.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5234 4.6380 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0743 4.5666 2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 4.2602 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 -1.5770 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 -1.4217 -3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 0.2518 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 -0.3796 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -2.0438 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 -2.5306 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 -1.8605 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7449 -1.5481 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8466 -4.2045 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5978 -2.1156 2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3339 -3.8286 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 -4.0365 4.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3296 -2.4730 4.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -1.0329 4.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 -2.1235 5.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 -2.5656 4.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 -0.8400 4.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 0.2336 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 0.0423 2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 0.6841 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -1.6007 3.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4446 -0.0696 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -2.0118 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 -0.3666 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 1.5950 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8669 0.9622 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 1.3561 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 26 14 1 0 19 18 1 0 24 23 1 0 24 18 1 0 26 27 1 0 14 13 1 0 10 11 1 0 29 28 1 0 28 27 1 0 2 3 1 0 2 10 1 0 22 20 1 0 2 1 1 0 29 13 1 0 3 4 2 0 22 23 1 0 4 5 1 0 24 25 1 1 5 7 1 0 20 19 1 0 7 8 1 0 20 21 1 0 13 12 1 0 29 30 1 1 12 11 1 0 13 55 1 6 10 29 1 0 7 9 1 0 24 26 1 0 26 31 1 6 18 16 1 0 18 32 1 6 31 32 1 0 16 15 1 0 16 17 1 0 15 14 2 0 5 6 1 0 21 62 1 0 3 37 1 0 22 63 1 0 22 64 1 0 20 61 1 6 19 59 1 0 19 60 1 0 23 65 1 0 23 66 1 0 16 57 1 1 15 56 1 0 28 72 1 0 28 73 1 0 27 70 1 0 27 71 1 0 25 67 1 0 25 68 1 0 25 69 1 0 12 53 1 0 12 54 1 0 10 50 1 1 11 51 1 0 11 52 1 0 2 36 1 6 1 33 1 0 1 34 1 0 1 35 1 0 4 38 1 0 5 39 1 1 7 43 1 6 8 44 1 0 8 45 1 0 8 46 1 0 30 74 1 0 30 75 1 0 30 76 1 0 9 47 1 0 9 48 1 0 9 49 1 0 17 58 1 0 6 40 1 0 6 41 1 0 6 42 1 0 M END PDB for NP0025702 (5alpha,9alpha-epidioxy-(22E)-ergosta-7,22-diene-3beta,6alpha-diol)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 -3.919 0.256 -2.336 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.909 0.493 -1.203 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.680 0.564 0.094 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.803 1.680 0.833 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.567 1.745 2.138 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.619 2.204 3.251 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.850 2.612 2.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.768 2.453 3.218 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.581 4.101 1.757 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.820 -0.612 -1.177 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.050 -0.713 -2.521 0.00 0.00 C+0 HETATM 12 C UNK 0 0.371 -1.183 -2.189 0.00 0.00 C+0 HETATM 13 C UNK 0 0.318 -1.535 -0.704 0.00 0.00 C+0 HETATM 14 C UNK 0 1.587 -1.680 0.092 0.00 0.00 C+0 HETATM 15 C UNK 0 2.792 -1.890 -0.476 0.00 0.00 C+0 HETATM 16 C UNK 0 3.972 -2.322 0.347 0.00 0.00 C+0 HETATM 17 O UNK 0 4.497 -3.500 -0.259 0.00 0.00 O+0 HETATM 18 C UNK 0 3.594 -2.595 1.837 0.00 0.00 C+0 HETATM 19 C UNK 0 4.856 -2.916 2.647 0.00 0.00 C+0 HETATM 20 C UNK 0 4.572 -3.117 4.132 0.00 0.00 C+0 HETATM 21 O UNK 0 5.800 -3.281 4.836 0.00 0.00 O+0 HETATM 22 C UNK 0 3.810 -1.935 4.717 0.00 0.00 C+0 HETATM 23 C UNK 0 2.508 -1.702 3.959 0.00 0.00 C+0 HETATM 24 C UNK 0 2.718 -1.484 2.425 0.00 0.00 C+0 HETATM 25 C UNK 0 3.266 -0.060 2.213 0.00 0.00 C+0 HETATM 26 C UNK 0 1.428 -1.807 1.618 0.00 0.00 C+0 HETATM 27 C UNK 0 0.184 -1.095 2.206 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.043 -1.017 1.286 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.677 -0.508 -0.119 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.097 0.925 -0.051 0.00 0.00 C+0 HETATM 31 O UNK 0 1.315 -3.235 1.837 0.00 0.00 O+0 HETATM 32 O UNK 0 2.715 -3.757 1.870 0.00 0.00 O+0 HETATM 33 H UNK 0 -4.392 -0.729 -2.252 0.00 0.00 H+0 HETATM 34 H UNK 0 -3.438 0.317 -3.317 0.00 0.00 H+0 HETATM 35 H UNK 0 -4.712 1.012 -2.319 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.430 1.460 -1.397 0.00 0.00 H+0 HETATM 37 H UNK 0 -4.162 -0.354 0.426 0.00 0.00 H+0 HETATM 38 H UNK 0 -3.323 2.596 0.496 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.890 0.727 2.398 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.120 2.217 4.223 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.766 1.520 3.337 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.215 3.204 3.061 0.00 0.00 H+0 HETATM 43 H UNK 0 -6.410 2.238 1.132 0.00 0.00 H+0 HETATM 44 H UNK 0 -7.724 2.959 3.046 0.00 0.00 H+0 HETATM 45 H UNK 0 -6.982 1.397 3.411 0.00 0.00 H+0 HETATM 46 H UNK 0 -6.325 2.884 4.121 0.00 0.00 H+0 HETATM 47 H UNK 0 -6.523 4.638 1.603 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.074 4.567 2.608 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.969 4.260 0.864 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.330 -1.577 -1.027 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.548 -1.422 -3.193 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.002 0.252 -3.040 0.00 0.00 H+0 HETATM 53 H UNK 0 1.089 -0.380 -2.392 0.00 0.00 H+0 HETATM 54 H UNK 0 0.658 -2.044 -2.804 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.155 -2.531 -0.651 0.00 0.00 H+0 HETATM 56 H UNK 0 2.933 -1.861 -1.552 0.00 0.00 H+0 HETATM 57 H UNK 0 4.745 -1.548 0.282 0.00 0.00 H+0 HETATM 58 H UNK 0 3.847 -4.205 -0.072 0.00 0.00 H+0 HETATM 59 H UNK 0 5.598 -2.116 2.524 0.00 0.00 H+0 HETATM 60 H UNK 0 5.334 -3.829 2.268 0.00 0.00 H+0 HETATM 61 H UNK 0 3.994 -4.037 4.278 0.00 0.00 H+0 HETATM 62 H UNK 0 6.330 -2.473 4.726 0.00 0.00 H+0 HETATM 63 H UNK 0 4.434 -1.033 4.702 0.00 0.00 H+0 HETATM 64 H UNK 0 3.596 -2.123 5.776 0.00 0.00 H+0 HETATM 65 H UNK 0 1.857 -2.566 4.147 0.00 0.00 H+0 HETATM 66 H UNK 0 1.990 -0.840 4.397 0.00 0.00 H+0 HETATM 67 H UNK 0 3.317 0.234 1.161 0.00 0.00 H+0 HETATM 68 H UNK 0 4.276 0.042 2.622 0.00 0.00 H+0 HETATM 69 H UNK 0 2.635 0.684 2.712 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.135 -1.601 3.126 0.00 0.00 H+0 HETATM 71 H UNK 0 0.445 -0.070 2.492 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.503 -2.012 1.222 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.783 -0.367 1.761 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.774 1.595 0.488 0.00 0.00 H+0 HETATM 75 H UNK 0 0.867 0.962 0.464 0.00 0.00 H+0 HETATM 76 H UNK 0 0.063 1.356 -1.045 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 3 10 1 36 CONECT 3 2 4 37 CONECT 4 3 5 38 CONECT 5 4 7 6 39 CONECT 6 5 40 41 42 CONECT 7 5 8 9 43 CONECT 8 7 44 45 46 CONECT 9 7 47 48 49 CONECT 10 11 2 29 50 CONECT 11 10 12 51 52 CONECT 12 13 11 53 54 CONECT 13 14 29 12 55 CONECT 14 26 13 15 CONECT 15 16 14 56 CONECT 16 18 15 17 57 CONECT 17 16 58 CONECT 18 19 24 16 32 CONECT 19 18 20 59 60 CONECT 20 22 19 21 61 CONECT 21 20 62 CONECT 22 20 23 63 64 CONECT 23 24 22 65 66 CONECT 24 23 18 25 26 CONECT 25 24 67 68 69 CONECT 26 14 27 24 31 CONECT 27 26 28 70 71 CONECT 28 29 27 72 73 CONECT 29 28 13 30 10 CONECT 30 29 74 75 76 CONECT 31 26 32 CONECT 32 18 31 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 2 CONECT 37 3 CONECT 38 4 CONECT 39 5 CONECT 40 6 CONECT 41 6 CONECT 42 6 CONECT 43 7 CONECT 44 8 CONECT 45 8 CONECT 46 8 CONECT 47 9 CONECT 48 9 CONECT 49 9 CONECT 50 10 CONECT 51 11 CONECT 52 11 CONECT 53 12 CONECT 54 12 CONECT 55 13 CONECT 56 15 CONECT 57 16 CONECT 58 17 CONECT 59 19 CONECT 60 19 CONECT 61 20 CONECT 62 21 CONECT 63 22 CONECT 64 22 CONECT 65 23 CONECT 66 23 CONECT 67 25 CONECT 68 25 CONECT 69 25 CONECT 70 27 CONECT 71 27 CONECT 72 28 CONECT 73 28 CONECT 74 30 CONECT 75 30 CONECT 76 30 MASTER 0 0 0 0 0 0 0 0 76 0 160 0 END SMILES for NP0025702 (5alpha,9alpha-epidioxy-(22E)-ergosta-7,22-diene-3beta,6alpha-diol)[H]O[C@@]1([H])C([H])=C2[C@]3([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@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]22OO[C@@]11C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H] INCHI for NP0025702 (5alpha,9alpha-epidioxy-(22E)-ergosta-7,22-diene-3beta,6alpha-diol)InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20+,21-,22+,24+,25-,26-,27-,28+/m1/s1 3D Structure for NP0025702 (5alpha,9alpha-epidioxy-(22E)-ergosta-7,22-diene-3beta,6alpha-diol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H44O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 444.6560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 444.32396 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,5R,8R,9R,12R,13R,16S)-8-[(2S,3E,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-3-ene-2,16-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,5R,8R,9R,12R,13R,16S)-8-[(2S,3E,5S)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-3-ene-2,16-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])=C2[C@]3([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@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]22OO[C@@]11C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20+,21-,22+,24+,25-,26-,27-,28+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XCRHWCBOUDKLGM-WIHIOLOESA-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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