Showing NP-Card for Elfvingic acid F (NP0004133)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:37:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:48:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004133 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Elfvingic acid F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Elfvingic acid F is found in Ganoderma applanatum. It was first documented in 2002 (PMID: 11975498). Based on a literature review very few articles have been published on 6-[(1S,3S,7S,10R,14R,17R,18S)-7,17-dihydroxy-10-(hydroxymethyl)-6,6,14,18-tetramethyl-13-oxo-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]Octadeca-11,15-dien-15-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004133 (Elfvingic acid F)Mrv1652307012117503D 81 85 0 0 0 0 999 V2000 5.6717 -0.5873 2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6978 -0.3598 0.9260 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6270 0.9771 0.2774 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3787 1.3088 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3451 2.4397 -0.9258 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 0.4626 -0.5723 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1219 1.0285 -1.4758 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7141 1.1993 -2.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6956 2.2804 -1.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 0.1360 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 -0.4567 -2.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 -1.2855 -2.3352 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6407 -2.5698 -1.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -0.4990 -1.1852 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6832 0.8632 -1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -1.0599 -0.3743 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4231 -2.4053 -0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 -1.8264 -0.8733 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7662 -1.7480 -0.2343 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9799 -0.3378 0.2040 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4336 -0.0741 0.4738 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1574 -1.2571 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1118 0.1611 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 1.1177 1.3242 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2249 0.7192 2.5692 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5956 2.0857 1.4206 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2347 1.5408 1.6266 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0317 0.0984 1.2620 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0236 -0.7360 2.5070 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1087 -0.2640 3.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -0.0340 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 0.7546 1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 0.7135 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 1.5632 1.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 -0.2793 -0.4046 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5439 -1.5488 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 -0.5945 1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1688 -0.9376 2.7282 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2262 -0.4497 0.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 -1.3617 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1957 -0.9699 2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 0.3900 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 -1.1857 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8737 1.7491 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4663 1.0206 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 0.2205 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5195 -0.5410 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4138 2.0487 -2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 1.3802 -3.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 0.2792 -3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 2.8651 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 -0.3662 -3.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4622 -1.2668 -3.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 -3.2344 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4996 1.3230 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0922 0.7328 -2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 1.5405 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 -2.2205 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5361 -1.9684 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 -2.4906 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 0.2906 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2088 -1.1891 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8316 -2.2281 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2403 -1.1597 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0884 -0.3423 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4716 -0.2814 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1887 1.2512 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5832 1.6959 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8578 1.3745 2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6511 2.7604 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 2.7534 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 2.1644 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 1.7130 2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0022 -0.7615 3.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -1.7946 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 -0.6882 3.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 1.4760 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 -2.3586 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 -1.9207 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9046 -1.3234 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6616 0.4848 0.8364 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 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 1 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 1 0 0 0 2 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 35 10 1 0 0 0 0 35 14 1 0 0 0 0 18 16 1 0 0 0 0 28 20 1 0 0 0 0 31 16 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 6 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 6 0 0 0 13 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 18 58 1 6 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 6 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 6 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 32 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 39 81 1 0 0 0 0 M END 3D MOL for NP0004133 (Elfvingic acid F)RDKit 3D 81 85 0 0 0 0 0 0 0 0999 V2000 5.6717 -0.5873 2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6978 -0.3598 0.9260 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6270 0.9771 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 1.3088 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3451 2.4397 -0.9258 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 0.4626 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1219 1.0285 -1.4758 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7141 1.1993 -2.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6956 2.2804 -1.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 0.1360 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 -0.4567 -2.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 -1.2855 -2.3352 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6407 -2.5698 -1.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -0.4990 -1.1852 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6832 0.8632 -1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -1.0599 -0.3743 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4231 -2.4053 -0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 -1.8264 -0.8733 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7662 -1.7480 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9799 -0.3378 0.2040 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4336 -0.0741 0.4738 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1574 -1.2571 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1118 0.1611 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 1.1177 1.3242 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2249 0.7192 2.5692 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5956 2.0857 1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2347 1.5408 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 0.0984 1.2620 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0236 -0.7360 2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 -0.2640 3.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -0.0340 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 0.7546 1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 0.7135 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 1.5632 1.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 -0.2793 -0.4046 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5439 -1.5488 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 -0.5945 1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1688 -0.9376 2.7282 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2262 -0.4497 0.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 -1.3617 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1957 -0.9699 2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 0.3900 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 -1.1857 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8737 1.7491 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4663 1.0206 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 0.2205 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5195 -0.5410 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4138 2.0487 -2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 1.3802 -3.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 0.2792 -3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 2.8651 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 -0.3662 -3.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4622 -1.2668 -3.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 -3.2344 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4996 1.3230 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0922 0.7328 -2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 1.5405 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 -2.2205 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5361 -1.9684 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 -2.4906 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 0.2906 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2088 -1.1891 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8316 -2.2281 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2403 -1.1597 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0884 -0.3423 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4716 -0.2814 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1887 1.2512 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5832 1.6959 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8578 1.3745 2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6511 2.7604 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 2.7534 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 2.1644 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 1.7130 2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0022 -0.7615 3.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -1.7946 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 -0.6882 3.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 1.4760 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 -2.3586 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 -1.9207 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9046 -1.3234 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6616 0.4848 0.8364 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 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 1 7 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 6 14 16 1 0 16 17 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 1 21 23 1 0 21 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 1 29 30 1 0 28 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 1 2 37 1 0 37 38 2 0 37 39 1 0 35 10 1 0 35 14 1 0 18 16 1 0 28 20 1 0 31 16 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 6 3 44 1 0 3 45 1 0 6 46 1 0 6 47 1 0 8 48 1 0 8 49 1 0 8 50 1 0 9 51 1 0 11 52 1 0 12 53 1 6 13 54 1 0 15 55 1 0 15 56 1 0 15 57 1 0 18 58 1 6 19 59 1 0 19 60 1 0 20 61 1 6 22 62 1 0 22 63 1 0 22 64 1 0 23 65 1 0 23 66 1 0 23 67 1 0 24 68 1 6 25 69 1 0 26 70 1 0 26 71 1 0 27 72 1 0 27 73 1 0 29 74 1 0 29 75 1 0 30 76 1 0 32 77 1 0 36 78 1 0 36 79 1 0 36 80 1 0 39 81 1 0 M END 3D SDF for NP0004133 (Elfvingic acid F)Mrv1652307012117503D 81 85 0 0 0 0 999 V2000 5.6717 -0.5873 2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6978 -0.3598 0.9260 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6270 0.9771 0.2774 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3787 1.3088 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3451 2.4397 -0.9258 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 0.4626 -0.5723 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1219 1.0285 -1.4758 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7141 1.1993 -2.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6956 2.2804 -1.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 0.1360 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 -0.4567 -2.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 -1.2855 -2.3352 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6407 -2.5698 -1.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -0.4990 -1.1852 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6832 0.8632 -1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -1.0599 -0.3743 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4231 -2.4053 -0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 -1.8264 -0.8733 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7662 -1.7480 -0.2343 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9799 -0.3378 0.2040 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4336 -0.0741 0.4738 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1574 -1.2571 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1118 0.1611 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 1.1177 1.3242 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2249 0.7192 2.5692 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5956 2.0857 1.4206 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2347 1.5408 1.6266 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0317 0.0984 1.2620 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0236 -0.7360 2.5070 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1087 -0.2640 3.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -0.0340 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 0.7546 1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 0.7135 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 1.5632 1.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 -0.2793 -0.4046 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5439 -1.5488 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 -0.5945 1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1688 -0.9376 2.7282 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2262 -0.4497 0.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 -1.3617 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1957 -0.9699 2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 0.3900 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 -1.1857 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8737 1.7491 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4663 1.0206 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 0.2205 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5195 -0.5410 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4138 2.0487 -2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 1.3802 -3.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 0.2792 -3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 2.8651 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 -0.3662 -3.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4622 -1.2668 -3.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 -3.2344 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4996 1.3230 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0922 0.7328 -2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 1.5405 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 -2.2205 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5361 -1.9684 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 -2.4906 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 0.2906 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2088 -1.1891 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8316 -2.2281 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2403 -1.1597 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0884 -0.3423 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4716 -0.2814 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1887 1.2512 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5832 1.6959 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8578 1.3745 2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6511 2.7604 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 2.7534 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 2.1644 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 1.7130 2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0022 -0.7615 3.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -1.7946 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 -0.6882 3.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 1.4760 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 -2.3586 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 -1.9207 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9046 -1.3234 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6616 0.4848 0.8364 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 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 1 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 1 0 0 0 2 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 35 10 1 0 0 0 0 35 14 1 0 0 0 0 18 16 1 0 0 0 0 28 20 1 0 0 0 0 31 16 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 6 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 6 0 0 0 13 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 18 58 1 6 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 6 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 6 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 32 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 39 81 1 0 0 0 0 M END > <DATABASE_ID> NP0004133 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@](O[H])(C1=C([H])[C@@]([H])(O[H])[C@@]2(C([H])([H])[H])[C@]34O[C@@]3([H])C([H])([H])[C@]3([H])[C@](C4=C([H])C(=O)[C@]12C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H42O9/c1-15(24(36)37)9-16(32)13-26(4,38)18-10-22(35)28(6)27(18,5)21(34)11-19-29(14-31)8-7-20(33)25(2,3)17(29)12-23-30(19,28)39-23/h10-11,15,17,20,22-23,31,33,35,38H,7-9,12-14H2,1-6H3,(H,36,37)/t15-,17-,20-,22+,23-,26-,27-,28+,29+,30+/m0/s1 > <INCHI_KEY> XXKAPAYWTQDHCB-VRYDGNCDSA-N > <FORMULA> C30H42O9 > <MOLECULAR_WEIGHT> 546.657 > <EXACT_MASS> 546.282882932 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 81 > <JCHEM_AVERAGE_POLARIZABILITY> 58.232797719236814 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,6S)-6-[(1S,3S,5R,7S,10R,14R,17R,18S)-7,17-dihydroxy-10-(hydroxymethyl)-6,6,14,18-tetramethyl-13-oxo-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadeca-11,15-dien-15-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid > <ALOGPS_LOGP> 1.69 > <JCHEM_LOGP> 0.8456866839999992 > <ALOGPS_LOGS> -3.78 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.859521376264613 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.007149962146375 > <JCHEM_PKA_STRONGEST_BASIC> -0.8069014701555276 > <JCHEM_POLAR_SURFACE_AREA> 164.89 > <JCHEM_REFRACTIVITY> 141.6267 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.01e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,6S)-6-[(1S,3S,5R,7S,10R,14R,17R,18S)-7,17-dihydroxy-10-(hydroxymethyl)-6,6,14,18-tetramethyl-13-oxo-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadeca-11,15-dien-15-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004133 (Elfvingic acid F)RDKit 3D 81 85 0 0 0 0 0 0 0 0999 V2000 5.6717 -0.5873 2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6978 -0.3598 0.9260 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6270 0.9771 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 1.3088 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3451 2.4397 -0.9258 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 0.4626 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1219 1.0285 -1.4758 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7141 1.1993 -2.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6956 2.2804 -1.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 0.1360 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 -0.4567 -2.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 -1.2855 -2.3352 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6407 -2.5698 -1.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -0.4990 -1.1852 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6832 0.8632 -1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -1.0599 -0.3743 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4231 -2.4053 -0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 -1.8264 -0.8733 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7662 -1.7480 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9799 -0.3378 0.2040 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4336 -0.0741 0.4738 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1574 -1.2571 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1118 0.1611 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 1.1177 1.3242 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2249 0.7192 2.5692 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5956 2.0857 1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2347 1.5408 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 0.0984 1.2620 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0236 -0.7360 2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 -0.2640 3.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -0.0340 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 0.7546 1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 0.7135 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4785 1.5632 1.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 -0.2793 -0.4046 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5439 -1.5488 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 -0.5945 1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1688 -0.9376 2.7282 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2262 -0.4497 0.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 -1.3617 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1957 -0.9699 2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 0.3900 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 -1.1857 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8737 1.7491 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4663 1.0206 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 0.2205 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5195 -0.5410 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4138 2.0487 -2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 1.3802 -3.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 0.2792 -3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 2.8651 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 -0.3662 -3.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4622 -1.2668 -3.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 -3.2344 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4996 1.3230 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0922 0.7328 -2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 1.5405 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 -2.2205 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5361 -1.9684 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 -2.4906 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 0.2906 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2088 -1.1891 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8316 -2.2281 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2403 -1.1597 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0884 -0.3423 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4716 -0.2814 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1887 1.2512 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5832 1.6959 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8578 1.3745 2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6511 2.7604 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 2.7534 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 2.1644 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 1.7130 2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0022 -0.7615 3.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -1.7946 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 -0.6882 3.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 1.4760 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 -2.3586 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 -1.9207 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9046 -1.3234 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6616 0.4848 0.8364 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 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 1 7 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 6 14 16 1 0 16 17 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 1 21 23 1 0 21 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 1 29 30 1 0 28 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 1 2 37 1 0 37 38 2 0 37 39 1 0 35 10 1 0 35 14 1 0 18 16 1 0 28 20 1 0 31 16 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 6 3 44 1 0 3 45 1 0 6 46 1 0 6 47 1 0 8 48 1 0 8 49 1 0 8 50 1 0 9 51 1 0 11 52 1 0 12 53 1 6 13 54 1 0 15 55 1 0 15 56 1 0 15 57 1 0 18 58 1 6 19 59 1 0 19 60 1 0 20 61 1 6 22 62 1 0 22 63 1 0 22 64 1 0 23 65 1 0 23 66 1 0 23 67 1 0 24 68 1 6 25 69 1 0 26 70 1 0 26 71 1 0 27 72 1 0 27 73 1 0 29 74 1 0 29 75 1 0 30 76 1 0 32 77 1 0 36 78 1 0 36 79 1 0 36 80 1 0 39 81 1 0 M END PDB for NP0004133 (Elfvingic acid F)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 5.672 -0.587 2.002 0.00 0.00 C+0 HETATM 2 C UNK 0 6.698 -0.360 0.926 0.00 0.00 C+0 HETATM 3 C UNK 0 6.627 0.977 0.277 0.00 0.00 C+0 HETATM 4 C UNK 0 5.379 1.309 -0.417 0.00 0.00 C+0 HETATM 5 O UNK 0 5.345 2.440 -0.926 0.00 0.00 O+0 HETATM 6 C UNK 0 4.193 0.463 -0.572 0.00 0.00 C+0 HETATM 7 C UNK 0 3.122 1.028 -1.476 0.00 0.00 C+0 HETATM 8 C UNK 0 3.714 1.199 -2.853 0.00 0.00 C+0 HETATM 9 O UNK 0 2.696 2.280 -1.064 0.00 0.00 O+0 HETATM 10 C UNK 0 1.922 0.136 -1.513 0.00 0.00 C+0 HETATM 11 C UNK 0 1.483 -0.457 -2.620 0.00 0.00 C+0 HETATM 12 C UNK 0 0.261 -1.286 -2.335 0.00 0.00 C+0 HETATM 13 O UNK 0 0.641 -2.570 -1.999 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.267 -0.499 -1.185 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.683 0.863 -1.717 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.348 -1.060 -0.374 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.423 -2.405 -0.055 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.395 -1.826 -0.873 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.766 -1.748 -0.234 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.980 -0.338 0.204 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.434 -0.074 0.474 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.157 -1.257 1.085 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.112 0.161 -0.886 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.715 1.118 1.324 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.225 0.719 2.569 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.596 2.086 1.421 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.235 1.541 1.627 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.032 0.098 1.262 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.024 -0.736 2.507 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.109 -0.264 3.450 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.643 -0.034 0.692 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.674 0.755 1.111 0.00 0.00 C+0 HETATM 33 C UNK 0 0.710 0.714 0.605 0.00 0.00 C+0 HETATM 34 O UNK 0 1.478 1.563 1.117 0.00 0.00 O+0 HETATM 35 C UNK 0 1.029 -0.279 -0.405 0.00 0.00 C+0 HETATM 36 C UNK 0 1.544 -1.549 0.237 0.00 0.00 C+0 HETATM 37 C UNK 0 8.056 -0.595 1.523 0.00 0.00 C+0 HETATM 38 O UNK 0 8.169 -0.938 2.728 0.00 0.00 O+0 HETATM 39 O UNK 0 9.226 -0.450 0.800 0.00 0.00 O+0 HETATM 40 H UNK 0 4.927 -1.362 1.742 0.00 0.00 H+0 HETATM 41 H UNK 0 6.196 -0.970 2.930 0.00 0.00 H+0 HETATM 42 H UNK 0 5.205 0.390 2.302 0.00 0.00 H+0 HETATM 43 H UNK 0 6.561 -1.186 0.187 0.00 0.00 H+0 HETATM 44 H UNK 0 6.874 1.749 1.067 0.00 0.00 H+0 HETATM 45 H UNK 0 7.466 1.021 -0.459 0.00 0.00 H+0 HETATM 46 H UNK 0 3.762 0.221 0.442 0.00 0.00 H+0 HETATM 47 H UNK 0 4.519 -0.541 -0.964 0.00 0.00 H+0 HETATM 48 H UNK 0 4.414 2.049 -2.948 0.00 0.00 H+0 HETATM 49 H UNK 0 2.930 1.380 -3.624 0.00 0.00 H+0 HETATM 50 H UNK 0 4.316 0.279 -3.107 0.00 0.00 H+0 HETATM 51 H UNK 0 2.425 2.865 -1.814 0.00 0.00 H+0 HETATM 52 H UNK 0 1.932 -0.366 -3.588 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.462 -1.267 -3.156 0.00 0.00 H+0 HETATM 54 H UNK 0 0.117 -3.234 -2.495 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.500 1.323 -1.134 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.092 0.733 -2.751 0.00 0.00 H+0 HETATM 57 H UNK 0 0.178 1.541 -1.818 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.356 -2.220 -1.916 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.536 -1.968 -1.032 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.822 -2.491 0.556 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.709 0.291 -0.704 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.209 -1.189 2.202 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.832 -2.228 0.720 0.00 0.00 H+0 HETATM 64 H UNK 0 -7.240 -1.160 0.773 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.088 -0.342 -0.949 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.472 -0.281 -1.665 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.189 1.251 -1.098 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.583 1.696 0.869 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.858 1.375 2.922 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.651 2.760 0.530 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.830 2.753 2.306 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.551 2.164 0.969 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.855 1.713 2.658 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.002 -0.762 3.017 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.752 -1.795 2.322 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.238 -0.688 3.268 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.945 1.476 1.899 0.00 0.00 H+0 HETATM 78 H UNK 0 0.833 -2.359 0.320 0.00 0.00 H+0 HETATM 79 H UNK 0 2.401 -1.921 -0.383 0.00 0.00 H+0 HETATM 80 H UNK 0 1.905 -1.323 1.284 0.00 0.00 H+0 HETATM 81 H UNK 0 9.662 0.485 0.836 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 1 3 37 43 CONECT 3 2 4 44 45 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 46 47 CONECT 7 6 8 9 10 CONECT 8 7 48 49 50 CONECT 9 7 51 CONECT 10 7 11 35 CONECT 11 10 12 52 CONECT 12 11 13 14 53 CONECT 13 12 54 CONECT 14 12 15 16 35 CONECT 15 14 55 56 57 CONECT 16 14 17 18 31 CONECT 17 16 18 CONECT 18 17 19 16 58 CONECT 19 18 20 59 60 CONECT 20 19 21 28 61 CONECT 21 20 22 23 24 CONECT 22 21 62 63 64 CONECT 23 21 65 66 67 CONECT 24 21 25 26 68 CONECT 25 24 69 CONECT 26 24 27 70 71 CONECT 27 26 28 72 73 CONECT 28 27 29 31 20 CONECT 29 28 30 74 75 CONECT 30 29 76 CONECT 31 28 32 16 CONECT 32 31 33 77 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 10 14 CONECT 36 35 78 79 80 CONECT 37 2 38 39 CONECT 38 37 CONECT 39 37 81 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 2 CONECT 44 3 CONECT 45 3 CONECT 46 6 CONECT 47 6 CONECT 48 8 CONECT 49 8 CONECT 50 8 CONECT 51 9 CONECT 52 11 CONECT 53 12 CONECT 54 13 CONECT 55 15 CONECT 56 15 CONECT 57 15 CONECT 58 18 CONECT 59 19 CONECT 60 19 CONECT 61 20 CONECT 62 22 CONECT 63 22 CONECT 64 22 CONECT 65 23 CONECT 66 23 CONECT 67 23 CONECT 68 24 CONECT 69 25 CONECT 70 26 CONECT 71 26 CONECT 72 27 CONECT 73 27 CONECT 74 29 CONECT 75 29 CONECT 76 30 CONECT 77 32 CONECT 78 36 CONECT 79 36 CONECT 80 36 CONECT 81 39 MASTER 0 0 0 0 0 0 0 0 81 0 170 0 END SMILES for NP0004133 (Elfvingic acid F)[H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@](O[H])(C1=C([H])[C@@]([H])(O[H])[C@@]2(C([H])([H])[H])[C@]34O[C@@]3([H])C([H])([H])[C@]3([H])[C@](C4=C([H])C(=O)[C@]12C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0004133 (Elfvingic acid F)InChI=1S/C30H42O9/c1-15(24(36)37)9-16(32)13-26(4,38)18-10-22(35)28(6)27(18,5)21(34)11-19-29(14-31)8-7-20(33)25(2,3)17(29)12-23-30(19,28)39-23/h10-11,15,17,20,22-23,31,33,35,38H,7-9,12-14H2,1-6H3,(H,36,37)/t15-,17-,20-,22+,23-,26-,27-,28+,29+,30+/m0/s1 3D Structure for NP0004133 (Elfvingic acid F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H42O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 546.6570 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 546.28288 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,6S)-6-[(1S,3S,5R,7S,10R,14R,17R,18S)-7,17-dihydroxy-10-(hydroxymethyl)-6,6,14,18-tetramethyl-13-oxo-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadeca-11,15-dien-15-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,6S)-6-[(1S,3S,5R,7S,10R,14R,17R,18S)-7,17-dihydroxy-10-(hydroxymethyl)-6,6,14,18-tetramethyl-13-oxo-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadeca-11,15-dien-15-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(CC(=O)CC(C)(O)C1=C[C@@H](O)[C@@]2(C)[C@]34O[C@H]3CC3C(C)(C)[C@@H](O)CC[C@]3(CO)C4=CC(=O)[C@]12C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H42O9/c1-15(24(36)37)9-16(32)13-26(4,38)18-10-22(35)28(6)27(18,5)21(34)11-19-29(14-31)8-7-20(33)25(2,3)17(29)12-23-30(19,28)39-23/h10-11,15,17,20,22-23,31,33,35,38H,7-9,12-14H2,1-6H3,(H,36,37)/t15?,17?,20-,22+,23-,26?,27-,28+,29+,30+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XXKAPAYWTQDHCB-VRYDGNCDSA-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 | NPA008423 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445141 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585450 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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