Showing NP-Card for (12β,15β,22R,23S,24S)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one (NP0013542)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:52:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:14:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013542 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (12β,15β,22R,23S,24S)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (12β,15β,22R,23S,24S)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one is found in Albatrellus confluens. It was first documented in 2015 (PMID: 25465923). Based on a literature review very few articles have been published on (12beta,15beta,22R,23S,24S)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013542 ((12β,15β,22R,23S,24S)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one)Mrv1652306242119373D 73 77 0 0 0 0 999 V2000 1.9358 -0.9068 -2.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 -0.2849 -0.5870 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3474 -0.5171 -0.1308 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2442 0.1293 -1.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5152 -0.2193 -0.6093 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4250 0.9514 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0158 -1.4536 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4201 -0.5489 0.8426 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3549 0.2229 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 -0.1806 1.1379 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6648 -1.0003 2.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 -0.6116 0.2274 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9035 -0.0084 1.5879 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3933 0.6690 1.9435 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2738 2.0696 1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 0.2116 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6449 0.0876 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3494 0.4460 2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 0.5634 2.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4412 0.3503 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7084 0.0117 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4556 -0.1988 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6857 -0.0718 -0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6544 -0.5878 -1.3865 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4680 0.3132 -1.4806 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6958 0.5409 -0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2528 1.9987 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 -0.3793 -0.1095 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6834 -0.5185 -1.3370 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3567 -1.1485 -0.9468 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8959 -1.8154 -2.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 -0.1200 -0.2813 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4559 1.2168 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 -2.0045 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -0.3717 -2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9733 -0.7864 -2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 0.8230 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 -1.6073 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 0.5865 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4824 1.6732 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 1.5389 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0869 -1.6005 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4656 -2.3226 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8445 -1.3622 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5419 -1.6393 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3393 0.3118 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9725 1.2311 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5541 -0.3690 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 0.8849 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -0.4449 3.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7343 -1.7350 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 0.7722 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 -0.7748 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 0.4219 2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 2.2514 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7961 0.6054 3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2395 0.8259 3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2347 -0.1192 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3741 -1.6652 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2595 -0.4423 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8051 1.2782 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7765 -0.1144 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4665 2.1831 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1128 2.6477 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 2.3224 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9014 -1.3766 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 -1.3065 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5827 0.3634 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 -1.9162 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 -2.8120 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 1.8514 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 1.7826 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 1.2050 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 6 0 0 0 10 3 1 0 0 0 0 32 12 1 0 0 0 0 32 16 1 0 0 0 0 28 17 1 0 0 0 0 26 20 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 6 0 0 0 3 38 1 6 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 6 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 1 0 0 0 11 50 1 0 0 0 0 12 51 1 1 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 1 0 0 0 15 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 21 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 1 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 1 0 0 0 31 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 M END 3D MOL for NP0013542 ((12β,15β,22R,23S,24S)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one)RDKit 3D 73 77 0 0 0 0 0 0 0 0999 V2000 1.9358 -0.9068 -2.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 -0.2849 -0.5870 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3474 -0.5171 -0.1308 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2442 0.1293 -1.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5152 -0.2193 -0.6093 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4250 0.9514 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0158 -1.4536 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4201 -0.5489 0.8426 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3549 0.2229 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 -0.1806 1.1379 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6648 -1.0003 2.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 -0.6116 0.2274 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9035 -0.0084 1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 0.6690 1.9435 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2738 2.0696 1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 0.2116 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6449 0.0876 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3494 0.4460 2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 0.5634 2.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4412 0.3503 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7084 0.0117 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4556 -0.1988 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6857 -0.0718 -0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6544 -0.5878 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4680 0.3132 -1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6958 0.5409 -0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2528 1.9987 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 -0.3793 -0.1095 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6834 -0.5185 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3567 -1.1485 -0.9468 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8959 -1.8154 -2.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 -0.1200 -0.2813 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4559 1.2168 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 -2.0045 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -0.3717 -2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9733 -0.7864 -2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 0.8230 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 -1.6073 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 0.5865 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4824 1.6732 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 1.5389 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0869 -1.6005 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4656 -2.3226 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8445 -1.3622 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5419 -1.6393 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3393 0.3118 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9725 1.2311 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5541 -0.3690 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 0.8849 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -0.4449 3.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7343 -1.7350 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 0.7722 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 -0.7748 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 0.4219 2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 2.2514 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7961 0.6054 3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2395 0.8259 3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2347 -0.1192 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3741 -1.6652 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2595 -0.4423 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8051 1.2782 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7765 -0.1144 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4665 2.1831 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1128 2.6477 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 2.3224 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9014 -1.3766 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 -1.3065 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5827 0.3634 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 -1.9162 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 -2.8120 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 1.8514 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 1.7826 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 1.2050 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 6 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 6 10 3 1 0 32 12 1 0 32 16 1 0 28 17 1 0 26 20 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 6 3 38 1 6 6 39 1 0 6 40 1 0 6 41 1 0 7 42 1 0 7 43 1 0 7 44 1 0 8 45 1 6 9 46 1 0 9 47 1 0 9 48 1 0 10 49 1 1 11 50 1 0 12 51 1 1 13 52 1 0 13 53 1 0 14 54 1 1 15 55 1 0 18 56 1 0 19 57 1 0 21 58 1 0 24 59 1 0 24 60 1 0 25 61 1 0 25 62 1 0 27 63 1 0 27 64 1 0 27 65 1 0 28 66 1 1 29 67 1 0 29 68 1 0 30 69 1 1 31 70 1 0 33 71 1 0 33 72 1 0 33 73 1 0 M END 3D SDF for NP0013542 ((12β,15β,22R,23S,24S)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one)Mrv1652306242119373D 73 77 0 0 0 0 999 V2000 1.9358 -0.9068 -2.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 -0.2849 -0.5870 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3474 -0.5171 -0.1308 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2442 0.1293 -1.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5152 -0.2193 -0.6093 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4250 0.9514 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0158 -1.4536 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4201 -0.5489 0.8426 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3549 0.2229 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 -0.1806 1.1379 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6648 -1.0003 2.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 -0.6116 0.2274 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9035 -0.0084 1.5879 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3933 0.6690 1.9435 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2738 2.0696 1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 0.2116 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6449 0.0876 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3494 0.4460 2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 0.5634 2.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4412 0.3503 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7084 0.0117 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4556 -0.1988 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6857 -0.0718 -0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6544 -0.5878 -1.3865 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4680 0.3132 -1.4806 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6958 0.5409 -0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2528 1.9987 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 -0.3793 -0.1095 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6834 -0.5185 -1.3370 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3567 -1.1485 -0.9468 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8959 -1.8154 -2.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 -0.1200 -0.2813 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4559 1.2168 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 -2.0045 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -0.3717 -2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9733 -0.7864 -2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 0.8230 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 -1.6073 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 0.5865 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4824 1.6732 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 1.5389 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0869 -1.6005 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4656 -2.3226 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8445 -1.3622 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5419 -1.6393 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3393 0.3118 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9725 1.2311 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5541 -0.3690 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 0.8849 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -0.4449 3.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7343 -1.7350 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 0.7722 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 -0.7748 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 0.4219 2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 2.2514 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7961 0.6054 3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2395 0.8259 3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2347 -0.1192 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3741 -1.6652 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2595 -0.4423 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8051 1.2782 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7765 -0.1144 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4665 2.1831 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1128 2.6477 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 2.3224 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9014 -1.3766 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 -1.3065 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5827 0.3634 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 -1.9162 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 -2.8120 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 1.8514 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 1.7826 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 1.2050 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 6 0 0 0 10 3 1 0 0 0 0 32 12 1 0 0 0 0 32 16 1 0 0 0 0 28 17 1 0 0 0 0 26 20 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 6 0 0 0 3 38 1 6 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 6 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 1 0 0 0 11 50 1 0 0 0 0 12 51 1 1 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 1 0 0 0 15 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 21 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 1 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 1 0 0 0 31 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 M END > <DATABASE_ID> NP0013542 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C2=C3C([H])=C([H])C4=C([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]([H])(O[H])[C@]2(C([H])([H])[H])[C@]([H])(C1([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C28H40O5/c1-14(25-24(32)15(2)26(3,4)33-25)19-12-21(30)23-18-8-7-16-11-17(29)9-10-27(16,5)20(18)13-22(31)28(19,23)6/h7-8,11,14-15,19-22,24-25,30-32H,9-10,12-13H2,1-6H3/t14-,15-,19+,20-,21+,22+,24-,25+,27-,28-/m0/s1 > <INCHI_KEY> FRSKOLKLHJBWOV-QCRCLYHDSA-N > <FORMULA> C28H40O5 > <MOLECULAR_WEIGHT> 456.623 > <EXACT_MASS> 456.287574388 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 73 > <JCHEM_AVERAGE_POLARIZABILITY> 52.82201028413306 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,12R,14R,15R,16R)-12,16-dihydroxy-14-[(1S)-1-[(2R,3S,4S)-3-hydroxy-4,5,5-trimethyloxolan-2-yl]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8,10-trien-5-one > <ALOGPS_LOGP> 2.97 > <JCHEM_LOGP> 2.1208039186666667 > <ALOGPS_LOGS> -4.17 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.3855814795369 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.724635374915621 > <JCHEM_PKA_STRONGEST_BASIC> -2.968155692275487 > <JCHEM_POLAR_SURFACE_AREA> 86.99000000000001 > <JCHEM_REFRACTIVITY> 129.94889999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.10e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,12R,14R,15R,16R)-12,16-dihydroxy-14-[(1S)-1-[(2R,3S,4S)-3-hydroxy-4,5,5-trimethyloxolan-2-yl]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8,10-trien-5-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013542 ((12β,15β,22R,23S,24S)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one)RDKit 3D 73 77 0 0 0 0 0 0 0 0999 V2000 1.9358 -0.9068 -2.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 -0.2849 -0.5870 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3474 -0.5171 -0.1308 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2442 0.1293 -1.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5152 -0.2193 -0.6093 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4250 0.9514 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0158 -1.4536 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4201 -0.5489 0.8426 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3549 0.2229 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 -0.1806 1.1379 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6648 -1.0003 2.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 -0.6116 0.2274 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9035 -0.0084 1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 0.6690 1.9435 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2738 2.0696 1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 0.2116 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6449 0.0876 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3494 0.4460 2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 0.5634 2.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4412 0.3503 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7084 0.0117 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4556 -0.1988 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6857 -0.0718 -0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6544 -0.5878 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4680 0.3132 -1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6958 0.5409 -0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2528 1.9987 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 -0.3793 -0.1095 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6834 -0.5185 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3567 -1.1485 -0.9468 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8959 -1.8154 -2.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 -0.1200 -0.2813 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4559 1.2168 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 -2.0045 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -0.3717 -2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9733 -0.7864 -2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 0.8230 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 -1.6073 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 0.5865 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4824 1.6732 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0392 1.5389 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0869 -1.6005 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4656 -2.3226 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8445 -1.3622 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5419 -1.6393 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3393 0.3118 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9725 1.2311 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5541 -0.3690 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 0.8849 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -0.4449 3.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7343 -1.7350 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 0.7722 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 -0.7748 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 0.4219 2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 2.2514 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7961 0.6054 3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2395 0.8259 3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2347 -0.1192 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3741 -1.6652 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2595 -0.4423 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8051 1.2782 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7765 -0.1144 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4665 2.1831 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1128 2.6477 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 2.3224 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9014 -1.3766 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 -1.3065 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5827 0.3634 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 -1.9162 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 -2.8120 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 1.8514 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 1.7826 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 1.2050 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 6 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 6 10 3 1 0 32 12 1 0 32 16 1 0 28 17 1 0 26 20 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 6 3 38 1 6 6 39 1 0 6 40 1 0 6 41 1 0 7 42 1 0 7 43 1 0 7 44 1 0 8 45 1 6 9 46 1 0 9 47 1 0 9 48 1 0 10 49 1 1 11 50 1 0 12 51 1 1 13 52 1 0 13 53 1 0 14 54 1 1 15 55 1 0 18 56 1 0 19 57 1 0 21 58 1 0 24 59 1 0 24 60 1 0 25 61 1 0 25 62 1 0 27 63 1 0 27 64 1 0 27 65 1 0 28 66 1 1 29 67 1 0 29 68 1 0 30 69 1 1 31 70 1 0 33 71 1 0 33 72 1 0 33 73 1 0 M END PDB for NP0013542 ((12β,15β,22R,23S,24S)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 1.936 -0.907 -2.001 0.00 0.00 C+0 HETATM 2 C UNK 0 1.992 -0.285 -0.587 0.00 0.00 C+0 HETATM 3 C UNK 0 3.347 -0.517 -0.131 0.00 0.00 C+0 HETATM 4 O UNK 0 4.244 0.129 -1.043 0.00 0.00 O+0 HETATM 5 C UNK 0 5.515 -0.219 -0.609 0.00 0.00 C+0 HETATM 6 C UNK 0 6.425 0.951 -0.892 0.00 0.00 C+0 HETATM 7 C UNK 0 6.016 -1.454 -1.356 0.00 0.00 C+0 HETATM 8 C UNK 0 5.420 -0.549 0.843 0.00 0.00 C+0 HETATM 9 C UNK 0 6.355 0.223 1.713 0.00 0.00 C+0 HETATM 10 C UNK 0 3.938 -0.181 1.138 0.00 0.00 C+0 HETATM 11 O UNK 0 3.665 -1.000 2.232 0.00 0.00 O+0 HETATM 12 C UNK 0 0.807 -0.612 0.227 0.00 0.00 C+0 HETATM 13 C UNK 0 0.904 -0.008 1.588 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.393 0.669 1.944 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.274 2.070 1.927 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.326 0.212 0.936 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.645 0.088 1.003 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.349 0.446 2.259 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.675 0.563 2.240 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.441 0.350 1.028 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.708 0.012 1.046 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.456 -0.199 -0.202 0.00 0.00 C+0 HETATM 23 O UNK 0 -8.686 -0.072 -0.312 0.00 0.00 O+0 HETATM 24 C UNK 0 -6.654 -0.588 -1.387 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.468 0.313 -1.481 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.696 0.541 -0.242 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.253 1.999 -0.241 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.494 -0.379 -0.110 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.683 -0.519 -1.337 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.357 -1.149 -0.947 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.896 -1.815 -2.014 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.517 -0.120 -0.281 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.456 1.217 -0.979 0.00 0.00 C+0 HETATM 34 H UNK 0 1.827 -2.005 -1.943 0.00 0.00 H+0 HETATM 35 H UNK 0 1.316 -0.372 -2.697 0.00 0.00 H+0 HETATM 36 H UNK 0 2.973 -0.786 -2.454 0.00 0.00 H+0 HETATM 37 H UNK 0 1.915 0.823 -0.827 0.00 0.00 H+0 HETATM 38 H UNK 0 3.622 -1.607 -0.307 0.00 0.00 H+0 HETATM 39 H UNK 0 7.427 0.587 -1.178 0.00 0.00 H+0 HETATM 40 H UNK 0 6.482 1.673 -0.064 0.00 0.00 H+0 HETATM 41 H UNK 0 6.039 1.539 -1.774 0.00 0.00 H+0 HETATM 42 H UNK 0 7.087 -1.601 -1.105 0.00 0.00 H+0 HETATM 43 H UNK 0 5.466 -2.323 -0.947 0.00 0.00 H+0 HETATM 44 H UNK 0 5.845 -1.362 -2.454 0.00 0.00 H+0 HETATM 45 H UNK 0 5.542 -1.639 1.009 0.00 0.00 H+0 HETATM 46 H UNK 0 7.339 0.312 1.200 0.00 0.00 H+0 HETATM 47 H UNK 0 5.973 1.231 1.979 0.00 0.00 H+0 HETATM 48 H UNK 0 6.554 -0.369 2.641 0.00 0.00 H+0 HETATM 49 H UNK 0 4.051 0.885 1.407 0.00 0.00 H+0 HETATM 50 H UNK 0 3.729 -0.445 3.053 0.00 0.00 H+0 HETATM 51 H UNK 0 0.734 -1.735 0.265 0.00 0.00 H+0 HETATM 52 H UNK 0 1.671 0.772 1.595 0.00 0.00 H+0 HETATM 53 H UNK 0 1.005 -0.775 2.393 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.786 0.422 2.949 0.00 0.00 H+0 HETATM 55 H UNK 0 0.694 2.251 2.046 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.796 0.605 3.158 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.239 0.826 3.150 0.00 0.00 H+0 HETATM 58 H UNK 0 -7.235 -0.119 1.976 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.374 -1.665 -1.364 0.00 0.00 H+0 HETATM 60 H UNK 0 -7.260 -0.442 -2.309 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.805 1.278 -1.931 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.777 -0.114 -2.256 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.466 2.183 0.505 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.113 2.648 0.023 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.913 2.322 -1.254 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.901 -1.377 0.167 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.189 -1.307 -1.975 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.583 0.363 -1.962 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.630 -1.916 -0.160 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.907 -2.812 -1.947 0.00 0.00 H+0 HETATM 71 H UNK 0 0.249 1.851 -0.368 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.433 1.783 -0.840 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.269 1.205 -2.039 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 3 12 37 CONECT 3 2 4 10 38 CONECT 4 3 5 CONECT 5 4 6 7 8 CONECT 6 5 39 40 41 CONECT 7 5 42 43 44 CONECT 8 5 9 10 45 CONECT 9 8 46 47 48 CONECT 10 8 11 3 49 CONECT 11 10 50 CONECT 12 2 13 32 51 CONECT 13 12 14 52 53 CONECT 14 13 15 16 54 CONECT 15 14 55 CONECT 16 14 17 32 CONECT 17 16 18 28 CONECT 18 17 19 56 CONECT 19 18 20 57 CONECT 20 19 21 26 CONECT 21 20 22 58 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 59 60 CONECT 25 24 26 61 62 CONECT 26 25 27 28 20 CONECT 27 26 63 64 65 CONECT 28 26 29 17 66 CONECT 29 28 30 67 68 CONECT 30 29 31 32 69 CONECT 31 30 70 CONECT 32 30 33 12 16 CONECT 33 32 71 72 73 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 2 CONECT 38 3 CONECT 39 6 CONECT 40 6 CONECT 41 6 CONECT 42 7 CONECT 43 7 CONECT 44 7 CONECT 45 8 CONECT 46 9 CONECT 47 9 CONECT 48 9 CONECT 49 10 CONECT 50 11 CONECT 51 12 CONECT 52 13 CONECT 53 13 CONECT 54 14 CONECT 55 15 CONECT 56 18 CONECT 57 19 CONECT 58 21 CONECT 59 24 CONECT 60 24 CONECT 61 25 CONECT 62 25 CONECT 63 27 CONECT 64 27 CONECT 65 27 CONECT 66 28 CONECT 67 29 CONECT 68 29 CONECT 69 30 CONECT 70 31 CONECT 71 33 CONECT 72 33 CONECT 73 33 MASTER 0 0 0 0 0 0 0 0 73 0 154 0 END 3D PDB for NP0013542 ((12β,15β,22R,23S,24S)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one)SMILES for NP0013542 ((12β,15β,22R,23S,24S)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one)[H]O[C@@]1([H])C2=C3C([H])=C([H])C4=C([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]([H])(O[H])[C@]2(C([H])([H])[H])[C@]([H])(C1([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])O[H] INCHI for NP0013542 ((12β,15β,22R,23S,24S)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one)InChI=1S/C28H40O5/c1-14(25-24(32)15(2)26(3,4)33-25)19-12-21(30)23-18-8-7-16-11-17(29)9-10-27(16,5)20(18)13-22(31)28(19,23)6/h7-8,11,14-15,19-22,24-25,30-32H,9-10,12-13H2,1-6H3/t14-,15-,19+,20-,21+,22+,24-,25+,27-,28-/m0/s1 Structure for NP0013542 ((12β,15β,22R,23S,24S)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one)3D Structure for NP0013542 ((12β,15β,22R,23S,24S)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C28H40O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 456.6230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 456.28757 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,12R,14R,15R,16R)-12,16-dihydroxy-14-[(1S)-1-[(2R,3S,4S)-3-hydroxy-4,5,5-trimethyloxolan-2-yl]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8,10-trien-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,12R,14R,15R,16R)-12,16-dihydroxy-14-[(1S)-1-[(2R,3S,4S)-3-hydroxy-4,5,5-trimethyloxolan-2-yl]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8,10-trien-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]([C@H]1OC(C)(C)[C@@H](C)[C@@H]1O)[C@H]1C[C@@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H40O5/c1-14(25-24(32)15(2)26(3,4)33-25)19-12-21(30)23-18-8-7-16-11-17(29)9-10-27(16,5)20(18)13-22(31)28(19,23)6/h7-8,11,14-15,19-22,24-25,30-32H,9-10,12-13H2,1-6H3/t14-,15-,19+,20-,21+,22+,24-,25+,27-,28-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FRSKOLKLHJBWOV-QCRCLYHDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA007845 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78441010 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585287 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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