Showing NP-Card for Elfvingic acid H Me ester (NP0004136)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:37:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:48:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004136 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Elfvingic acid H Me ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (5Z)-4-hydroxy-6-[(1R,2S,3R,5R,6R,10S,11S,13R)-3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0¹,¹³.0²,⁶]Tetradec-8-en-5-yl]-2-methylhept-5-enoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Elfvingic acid H Me ester 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 (5Z)-4-hydroxy-6-[(1R,2S,3R,5R,6R,10S,11S,13R)-3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0¹,¹³.0²,⁶]Tetradec-8-en-5-yl]-2-methylhept-5-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004136 (Elfvingic acid H Me ester)Mrv1652307012117503D 83 86 0 0 0 0 999 V2000 -5.3941 0.4863 -1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 -0.3352 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0912 -1.1436 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -0.4078 -0.5899 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1520 -1.8578 -0.9758 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6870 -1.8466 -1.2334 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4493 -0.6160 -2.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 -0.8896 -0.6044 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5053 -0.0260 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8164 0.8039 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6499 0.9069 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 2.0033 1.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -0.3646 0.5736 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9735 -1.4901 1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 -0.2829 0.0512 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7237 -0.1216 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -0.9929 2.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6325 0.8373 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7237 1.7711 -0.2363 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6670 2.5983 -0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3283 1.1851 -1.5110 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7235 0.6829 -1.3587 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9262 -0.4068 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5977 1.8468 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2525 1.8657 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7107 2.9109 -1.9461 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7244 -1.6397 -0.6451 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3192 -1.9179 -1.1431 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8125 -3.1077 -0.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 -0.6969 -0.7265 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9172 0.3992 -1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0576 -0.1263 0.7040 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0567 -1.4629 1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4244 0.9272 1.6239 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7413 1.1716 2.1951 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8659 1.6660 1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6972 2.3822 0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1757 1.3877 1.7877 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2090 1.9219 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4193 0.5613 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6482 1.1134 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1053 -0.7759 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0721 -2.1997 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0804 -1.1114 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 0.2039 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 -1.9898 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5648 -2.6108 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -2.7430 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 1.4433 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -1.0303 2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -2.0380 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 -2.2777 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 0.5651 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 -2.0590 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 -0.8573 2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 -0.7152 2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3867 0.8982 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5341 2.5305 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5468 2.7741 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4034 2.0689 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 0.4553 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0298 0.2881 -2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 -1.0877 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3023 0.0315 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7961 -1.0409 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 3.6523 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 -2.3818 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 -1.6084 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 -1.9440 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 -3.8536 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 0.4357 -2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 0.1141 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 1.3966 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0242 -1.9437 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 -2.1632 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 -1.1913 2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 1.9530 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 0.7283 2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0302 0.2678 2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5767 1.9444 3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0370 1.7477 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3286 3.0147 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1890 1.4129 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 15 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 6 0 0 0 9 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 32 4 1 0 0 0 0 8 6 1 0 0 0 0 30 13 1 0 0 0 0 30 8 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 6 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 48 1 6 0 0 0 10 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 6 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 1 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 6 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 6 0 0 0 29 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 M END 3D MOL for NP0004136 (Elfvingic acid H Me ester)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 -5.3941 0.4863 -1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 -0.3352 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0912 -1.1436 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -0.4078 -0.5899 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1520 -1.8578 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 -1.8466 -1.2334 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4493 -0.6160 -2.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 -0.8896 -0.6044 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5053 -0.0260 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8164 0.8039 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6499 0.9069 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 2.0033 1.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -0.3646 0.5736 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9735 -1.4901 1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 -0.2829 0.0512 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7237 -0.1216 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -0.9929 2.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6325 0.8373 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7237 1.7711 -0.2363 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6670 2.5983 -0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3283 1.1851 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7235 0.6829 -1.3587 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9262 -0.4068 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5977 1.8468 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2525 1.8657 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7107 2.9109 -1.9461 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7244 -1.6397 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3192 -1.9179 -1.1431 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8125 -3.1077 -0.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 -0.6969 -0.7265 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9172 0.3992 -1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0576 -0.1263 0.7040 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0567 -1.4629 1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4244 0.9272 1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7413 1.1716 2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8659 1.6660 1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6972 2.3822 0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1757 1.3877 1.7877 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2090 1.9219 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4193 0.5613 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6482 1.1134 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1053 -0.7759 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0721 -2.1997 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0804 -1.1114 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 0.2039 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 -1.9898 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5648 -2.6108 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -2.7430 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 1.4433 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -1.0303 2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -2.0380 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 -2.2777 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 0.5651 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 -2.0590 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 -0.8573 2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 -0.7152 2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3867 0.8982 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5341 2.5305 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5468 2.7741 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4034 2.0689 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 0.4553 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0298 0.2881 -2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 -1.0877 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3023 0.0315 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7961 -1.0409 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 3.6523 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 -2.3818 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 -1.6084 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 -1.9440 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 -3.8536 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 0.4357 -2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 0.1141 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 1.3966 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0242 -1.9437 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 -2.1632 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 -1.1913 2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 1.9530 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 0.7283 2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0302 0.2678 2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5767 1.9444 3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0370 1.7477 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3286 3.0147 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1890 1.4129 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 7 1 6 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 6 9 32 1 0 32 33 1 1 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 32 4 1 0 8 6 1 0 30 13 1 0 30 8 1 0 1 40 1 0 1 41 1 0 3 42 1 0 3 43 1 0 3 44 1 0 4 45 1 6 5 46 1 0 5 47 1 0 6 48 1 6 10 49 1 0 14 50 1 0 14 51 1 0 14 52 1 0 15 53 1 6 17 54 1 0 17 55 1 0 17 56 1 0 18 57 1 0 19 58 1 1 20 59 1 0 21 60 1 0 21 61 1 0 22 62 1 6 23 63 1 0 23 64 1 0 23 65 1 0 26 66 1 0 27 67 1 0 27 68 1 0 28 69 1 6 29 70 1 0 31 71 1 0 31 72 1 0 31 73 1 0 33 74 1 0 33 75 1 0 33 76 1 0 34 77 1 0 34 78 1 0 35 79 1 0 35 80 1 0 39 81 1 0 39 82 1 0 39 83 1 0 M END 3D SDF for NP0004136 (Elfvingic acid H Me ester)Mrv1652307012117503D 83 86 0 0 0 0 999 V2000 -5.3941 0.4863 -1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 -0.3352 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0912 -1.1436 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -0.4078 -0.5899 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1520 -1.8578 -0.9758 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6870 -1.8466 -1.2334 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4493 -0.6160 -2.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 -0.8896 -0.6044 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5053 -0.0260 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8164 0.8039 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6499 0.9069 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 2.0033 1.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -0.3646 0.5736 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9735 -1.4901 1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 -0.2829 0.0512 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7237 -0.1216 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -0.9929 2.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6325 0.8373 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7237 1.7711 -0.2363 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6670 2.5983 -0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3283 1.1851 -1.5110 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7235 0.6829 -1.3587 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9262 -0.4068 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5977 1.8468 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2525 1.8657 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7107 2.9109 -1.9461 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7244 -1.6397 -0.6451 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3192 -1.9179 -1.1431 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8125 -3.1077 -0.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 -0.6969 -0.7265 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9172 0.3992 -1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0576 -0.1263 0.7040 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0567 -1.4629 1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4244 0.9272 1.6239 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7413 1.1716 2.1951 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8659 1.6660 1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6972 2.3822 0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1757 1.3877 1.7877 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2090 1.9219 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4193 0.5613 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6482 1.1134 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1053 -0.7759 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0721 -2.1997 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0804 -1.1114 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 0.2039 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 -1.9898 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5648 -2.6108 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -2.7430 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 1.4433 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -1.0303 2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -2.0380 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 -2.2777 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 0.5651 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 -2.0590 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 -0.8573 2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 -0.7152 2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3867 0.8982 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5341 2.5305 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5468 2.7741 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4034 2.0689 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 0.4553 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0298 0.2881 -2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 -1.0877 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3023 0.0315 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7961 -1.0409 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 3.6523 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 -2.3818 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 -1.6084 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 -1.9440 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 -3.8536 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 0.4357 -2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 0.1141 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 1.3966 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0242 -1.9437 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 -2.1632 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 -1.1913 2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 1.9530 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 0.7283 2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0302 0.2678 2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5767 1.9444 3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0370 1.7477 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3286 3.0147 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1890 1.4129 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 15 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 6 0 0 0 9 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 32 4 1 0 0 0 0 8 6 1 0 0 0 0 30 13 1 0 0 0 0 30 8 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 6 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 48 1 6 0 0 0 10 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 6 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 1 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 6 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 6 0 0 0 29 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 M END > <DATABASE_ID> NP0004136 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(\C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@@]2(C([H])([H])[H])[C@@]34O[C@]3([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@](C4=C([H])C(=O)[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H44O8/c1-16(2)20-14-25-31(39-25)22(28(20,5)10-9-26(35)38-8)15-23(33)29(6)21(13-24(34)30(29,31)7)17(3)11-19(32)12-18(4)27(36)37/h11,15,18-21,24-25,32,34H,1,9-10,12-14H2,2-8H3,(H,36,37)/b17-11-/t18-,19-,20-,21+,24+,25+,28-,29-,30+,31-/m0/s1 > <INCHI_KEY> NIGRBWYNYOEGOL-NOXGGFABSA-N > <FORMULA> C31H44O8 > <MOLECULAR_WEIGHT> 544.685 > <EXACT_MASS> 544.303618377 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 59.54009153305936 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,4R,5Z)-4-hydroxy-6-[(1R,2S,3R,5R,6R,10S,11S,13R)-3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0^{1,13}.0^{2,6}]tetradec-8-en-5-yl]-2-methylhept-5-enoic acid > <ALOGPS_LOGP> 3.15 > <JCHEM_LOGP> 3.317368068666667 > <ALOGPS_LOGS> -4.88 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.388303595601087 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.1841519582715465 > <JCHEM_PKA_STRONGEST_BASIC> -2.8596898638441317 > <JCHEM_POLAR_SURFACE_AREA> 133.66 > <JCHEM_REFRACTIVITY> 146.05360000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.25e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,4R,5Z)-4-hydroxy-6-[(1R,2S,3R,5R,6R,10S,11S,13R)-3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0^{1,13}.0^{2,6}]tetradec-8-en-5-yl]-2-methylhept-5-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004136 (Elfvingic acid H Me ester)RDKit 3D 83 86 0 0 0 0 0 0 0 0999 V2000 -5.3941 0.4863 -1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 -0.3352 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0912 -1.1436 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -0.4078 -0.5899 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1520 -1.8578 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 -1.8466 -1.2334 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4493 -0.6160 -2.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 -0.8896 -0.6044 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5053 -0.0260 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8164 0.8039 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6499 0.9069 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 2.0033 1.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -0.3646 0.5736 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9735 -1.4901 1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 -0.2829 0.0512 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7237 -0.1216 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -0.9929 2.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6325 0.8373 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7237 1.7711 -0.2363 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6670 2.5983 -0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3283 1.1851 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7235 0.6829 -1.3587 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9262 -0.4068 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5977 1.8468 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2525 1.8657 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7107 2.9109 -1.9461 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7244 -1.6397 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3192 -1.9179 -1.1431 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8125 -3.1077 -0.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 -0.6969 -0.7265 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9172 0.3992 -1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0576 -0.1263 0.7040 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0567 -1.4629 1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4244 0.9272 1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7413 1.1716 2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8659 1.6660 1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6972 2.3822 0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1757 1.3877 1.7877 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2090 1.9219 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4193 0.5613 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6482 1.1134 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1053 -0.7759 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0721 -2.1997 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0804 -1.1114 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 0.2039 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 -1.9898 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5648 -2.6108 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -2.7430 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 1.4433 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -1.0303 2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -2.0380 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 -2.2777 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 0.5651 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 -2.0590 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 -0.8573 2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 -0.7152 2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3867 0.8982 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5341 2.5305 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5468 2.7741 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4034 2.0689 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 0.4553 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0298 0.2881 -2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 -1.0877 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3023 0.0315 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7961 -1.0409 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 3.6523 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 -2.3818 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 -1.6084 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 -1.9440 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 -3.8536 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 0.4357 -2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 0.1141 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 1.3966 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0242 -1.9437 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 -2.1632 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6927 -1.1913 2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 1.9530 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 0.7283 2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0302 0.2678 2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5767 1.9444 3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0370 1.7477 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3286 3.0147 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1890 1.4129 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 7 1 6 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 6 9 32 1 0 32 33 1 1 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 32 4 1 0 8 6 1 0 30 13 1 0 30 8 1 0 1 40 1 0 1 41 1 0 3 42 1 0 3 43 1 0 3 44 1 0 4 45 1 6 5 46 1 0 5 47 1 0 6 48 1 6 10 49 1 0 14 50 1 0 14 51 1 0 14 52 1 0 15 53 1 6 17 54 1 0 17 55 1 0 17 56 1 0 18 57 1 0 19 58 1 1 20 59 1 0 21 60 1 0 21 61 1 0 22 62 1 6 23 63 1 0 23 64 1 0 23 65 1 0 26 66 1 0 27 67 1 0 27 68 1 0 28 69 1 6 29 70 1 0 31 71 1 0 31 72 1 0 31 73 1 0 33 74 1 0 33 75 1 0 33 76 1 0 34 77 1 0 34 78 1 0 35 79 1 0 35 80 1 0 39 81 1 0 39 82 1 0 39 83 1 0 M END PDB for NP0004136 (Elfvingic acid H Me ester)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 -5.394 0.486 -1.950 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.004 -0.335 -0.956 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.091 -1.144 -0.338 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.611 -0.408 -0.590 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.152 -1.858 -0.976 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.687 -1.847 -1.233 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.449 -0.616 -2.006 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.935 -0.890 -0.604 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.505 -0.026 0.426 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.816 0.804 1.157 0.00 0.00 C+0 HETATM 11 C UNK 0 0.650 0.907 0.967 0.00 0.00 C+0 HETATM 12 O UNK 0 1.184 2.003 1.151 0.00 0.00 O+0 HETATM 13 C UNK 0 1.259 -0.365 0.574 0.00 0.00 C+0 HETATM 14 C UNK 0 0.974 -1.490 1.506 0.00 0.00 C+0 HETATM 15 C UNK 0 2.681 -0.283 0.051 0.00 0.00 C+0 HETATM 16 C UNK 0 3.724 -0.122 1.059 0.00 0.00 C+0 HETATM 17 C UNK 0 3.821 -0.993 2.291 0.00 0.00 C+0 HETATM 18 C UNK 0 4.633 0.837 0.876 0.00 0.00 C+0 HETATM 19 C UNK 0 4.724 1.771 -0.236 0.00 0.00 C+0 HETATM 20 O UNK 0 3.667 2.598 -0.496 0.00 0.00 O+0 HETATM 21 C UNK 0 5.328 1.185 -1.511 0.00 0.00 C+0 HETATM 22 C UNK 0 6.723 0.683 -1.359 0.00 0.00 C+0 HETATM 23 C UNK 0 6.926 -0.407 -0.366 0.00 0.00 C+0 HETATM 24 C UNK 0 7.598 1.847 -1.073 0.00 0.00 C+0 HETATM 25 O UNK 0 8.252 1.866 -0.010 0.00 0.00 O+0 HETATM 26 O UNK 0 7.711 2.911 -1.946 0.00 0.00 O+0 HETATM 27 C UNK 0 2.724 -1.640 -0.645 0.00 0.00 C+0 HETATM 28 C UNK 0 1.319 -1.918 -1.143 0.00 0.00 C+0 HETATM 29 O UNK 0 0.813 -3.108 -0.700 0.00 0.00 O+0 HETATM 30 C UNK 0 0.546 -0.697 -0.727 0.00 0.00 C+0 HETATM 31 C UNK 0 0.917 0.399 -1.738 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.058 -0.126 0.704 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.057 -1.463 1.508 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.424 0.927 1.624 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.741 1.172 2.195 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.866 1.666 1.449 0.00 0.00 C+0 HETATM 37 O UNK 0 -5.697 2.382 0.443 0.00 0.00 O+0 HETATM 38 O UNK 0 -7.176 1.388 1.788 0.00 0.00 O+0 HETATM 39 C UNK 0 -8.209 1.922 0.987 0.00 0.00 C+0 HETATM 40 H UNK 0 -6.419 0.561 -2.283 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.648 1.113 -2.451 0.00 0.00 H+0 HETATM 42 H UNK 0 -7.105 -0.776 -0.624 0.00 0.00 H+0 HETATM 43 H UNK 0 -6.072 -2.200 -0.743 0.00 0.00 H+0 HETATM 44 H UNK 0 -6.080 -1.111 0.765 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.035 0.204 -1.367 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.637 -1.990 -1.990 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.565 -2.611 -0.340 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.285 -2.743 -1.709 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.276 1.443 1.909 0.00 0.00 H+0 HETATM 50 H UNK 0 0.671 -1.030 2.494 0.00 0.00 H+0 HETATM 51 H UNK 0 0.025 -2.038 1.211 0.00 0.00 H+0 HETATM 52 H UNK 0 1.711 -2.278 1.586 0.00 0.00 H+0 HETATM 53 H UNK 0 2.648 0.565 -0.646 0.00 0.00 H+0 HETATM 54 H UNK 0 4.031 -2.059 2.000 0.00 0.00 H+0 HETATM 55 H UNK 0 3.002 -0.857 2.988 0.00 0.00 H+0 HETATM 56 H UNK 0 4.734 -0.715 2.876 0.00 0.00 H+0 HETATM 57 H UNK 0 5.387 0.898 1.694 0.00 0.00 H+0 HETATM 58 H UNK 0 5.534 2.531 0.064 0.00 0.00 H+0 HETATM 59 H UNK 0 3.547 2.774 -1.457 0.00 0.00 H+0 HETATM 60 H UNK 0 5.403 2.069 -2.217 0.00 0.00 H+0 HETATM 61 H UNK 0 4.629 0.455 -1.923 0.00 0.00 H+0 HETATM 62 H UNK 0 7.030 0.288 -2.356 0.00 0.00 H+0 HETATM 63 H UNK 0 6.083 -1.088 -0.275 0.00 0.00 H+0 HETATM 64 H UNK 0 7.302 0.032 0.583 0.00 0.00 H+0 HETATM 65 H UNK 0 7.796 -1.041 -0.722 0.00 0.00 H+0 HETATM 66 H UNK 0 7.023 3.652 -1.848 0.00 0.00 H+0 HETATM 67 H UNK 0 3.040 -2.382 0.083 0.00 0.00 H+0 HETATM 68 H UNK 0 3.366 -1.608 -1.548 0.00 0.00 H+0 HETATM 69 H UNK 0 1.267 -1.944 -2.269 0.00 0.00 H+0 HETATM 70 H UNK 0 0.850 -3.854 -1.348 0.00 0.00 H+0 HETATM 71 H UNK 0 0.044 0.436 -2.460 0.00 0.00 H+0 HETATM 72 H UNK 0 1.764 0.114 -2.379 0.00 0.00 H+0 HETATM 73 H UNK 0 0.944 1.397 -1.301 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.024 -1.944 1.510 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.305 -2.163 1.118 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.693 -1.191 2.533 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.021 1.953 1.309 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.803 0.728 2.588 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.030 0.268 2.853 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.577 1.944 3.035 0.00 0.00 H+0 HETATM 81 H UNK 0 -8.037 1.748 -0.099 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.329 3.015 1.123 0.00 0.00 H+0 HETATM 83 H UNK 0 -9.189 1.413 1.202 0.00 0.00 H+0 CONECT 1 2 40 41 CONECT 2 1 3 4 CONECT 3 2 42 43 44 CONECT 4 2 5 32 45 CONECT 5 4 6 46 47 CONECT 6 5 7 8 48 CONECT 7 6 8 CONECT 8 7 9 6 30 CONECT 9 8 10 32 CONECT 10 9 11 49 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 30 CONECT 14 13 50 51 52 CONECT 15 13 16 27 53 CONECT 16 15 17 18 CONECT 17 16 54 55 56 CONECT 18 16 19 57 CONECT 19 18 20 21 58 CONECT 20 19 59 CONECT 21 19 22 60 61 CONECT 22 21 23 24 62 CONECT 23 22 63 64 65 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 66 CONECT 27 15 28 67 68 CONECT 28 27 29 30 69 CONECT 29 28 70 CONECT 30 28 31 13 8 CONECT 31 30 71 72 73 CONECT 32 9 33 34 4 CONECT 33 32 74 75 76 CONECT 34 32 35 77 78 CONECT 35 34 36 79 80 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 81 82 83 CONECT 40 1 CONECT 41 1 CONECT 42 3 CONECT 43 3 CONECT 44 3 CONECT 45 4 CONECT 46 5 CONECT 47 5 CONECT 48 6 CONECT 49 10 CONECT 50 14 CONECT 51 14 CONECT 52 14 CONECT 53 15 CONECT 54 17 CONECT 55 17 CONECT 56 17 CONECT 57 18 CONECT 58 19 CONECT 59 20 CONECT 60 21 CONECT 61 21 CONECT 62 22 CONECT 63 23 CONECT 64 23 CONECT 65 23 CONECT 66 26 CONECT 67 27 CONECT 68 27 CONECT 69 28 CONECT 70 29 CONECT 71 31 CONECT 72 31 CONECT 73 31 CONECT 74 33 CONECT 75 33 CONECT 76 33 CONECT 77 34 CONECT 78 34 CONECT 79 35 CONECT 80 35 CONECT 81 39 CONECT 82 39 CONECT 83 39 MASTER 0 0 0 0 0 0 0 0 83 0 172 0 END SMILES for NP0004136 (Elfvingic acid H Me ester)[H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(\C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@@]2(C([H])([H])[H])[C@@]34O[C@]3([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@](C4=C([H])C(=O)[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H] INCHI for NP0004136 (Elfvingic acid H Me ester)InChI=1S/C31H44O8/c1-16(2)20-14-25-31(39-25)22(28(20,5)10-9-26(35)38-8)15-23(33)29(6)21(13-24(34)30(29,31)7)17(3)11-19(32)12-18(4)27(36)37/h11,15,18-21,24-25,32,34H,1,9-10,12-14H2,2-8H3,(H,36,37)/b17-11-/t18-,19-,20-,21+,24+,25+,28-,29-,30+,31-/m0/s1 3D Structure for NP0004136 (Elfvingic acid H Me ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H44O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 544.6850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 544.30362 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,4R,5Z)-4-hydroxy-6-[(1R,2S,3R,5R,6R,10S,11S,13R)-3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0^{1,13}.0^{2,6}]tetradec-8-en-5-yl]-2-methylhept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,4R,5Z)-4-hydroxy-6-[(1R,2S,3R,5R,6R,10S,11S,13R)-3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0^{1,13}.0^{2,6}]tetradec-8-en-5-yl]-2-methylhept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)CC[C@@]1(C)[C@@H](C[C@H]2O[C@@]22C1=CC(=O)[C@]1(C)[C@H](C[C@@H](O)[C@@]21C)C(\C)=C/C(O)CC(C)C(O)=O)C(C)=C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H44O8/c1-16(2)20-14-25-31(39-25)22(28(20,5)10-9-26(35)38-8)15-23(33)29(6)21(13-24(34)30(29,31)7)17(3)11-19(32)12-18(4)27(36)37/h11,15,18-21,24-25,32,34H,1,9-10,12-14H2,2-8H3,(H,36,37)/b17-11-/t18?,19?,20-,21+,24+,25+,28-,29-,30+,31-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NIGRBWYNYOEGOL-NOXGGFABSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA002078 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 10276027 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 21668670 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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