Showing NP-Card for Eringiacetal B (NP0016940)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:47:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:24:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0016940 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Eringiacetal B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Eringiacetal B is found in Pleurotus eryngii. It was first documented in 2017 (PMID: 28856887). Based on a literature review very few articles have been published on (1R,7S,10S,14R,15R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-1,7-dihydroxy-10,14-dimethyl-18-oxatetracyclo[12.3.1.0²,¹¹.0⁵,¹⁰]Octadeca-2(11),4-dien-3-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0016940 (Eringiacetal B)Mrv1652306242104193D 74 77 0 0 0 0 999 V2000 -4.9331 -1.8465 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3079 -0.3813 -1.5309 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2529 0.4221 -2.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5628 0.1120 -0.1452 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7391 -0.6750 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3782 -0.2436 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7159 0.6545 1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 0.2910 2.2624 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5707 -1.2089 2.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 0.9131 2.0110 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2602 0.3800 3.0215 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5891 -0.7252 2.5363 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6043 -1.0365 1.0962 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4015 -2.4331 0.9437 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 -0.4524 0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 0.8614 0.6747 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3918 1.5060 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 1.6710 0.8061 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5982 1.4804 -0.3249 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4102 0.2208 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -0.8170 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 -1.9987 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 -2.9801 1.3579 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 -1.9049 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 -0.8764 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9654 -0.9673 -1.0593 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6177 0.3919 -1.1015 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7016 0.2970 -1.9728 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 1.4569 -1.6164 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3960 1.5743 -0.8785 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6833 0.2513 -0.8744 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3447 0.0401 -2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 -2.1145 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6680 -2.5063 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 -1.9803 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2948 -0.2989 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 -0.1994 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 1.3275 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 0.7353 -3.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7572 1.1691 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5671 -0.6045 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3765 -1.7069 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9373 -0.1805 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 -1.3037 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 1.6800 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 0.6689 3.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3042 -1.7513 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 -1.5636 3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6430 -1.5084 2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 2.0124 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8761 0.0023 3.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 1.2192 3.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 -1.6732 3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 -0.5328 2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 -2.6740 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3075 2.0045 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 0.7892 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 2.3317 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 1.5072 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 2.7418 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 2.3161 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2025 1.6121 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7992 -2.7766 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.5618 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9894 -1.5097 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0346 0.6652 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4606 0.3574 -2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2392 2.4426 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5764 1.4151 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 2.0083 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7797 2.2782 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 0.9512 -2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2515 -0.1349 -2.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -0.8033 -2.5062 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 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 11 12 1 0 0 0 0 12 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 6 0 0 0 16 18 1 0 0 0 0 18 19 1 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 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 6 0 0 0 16 10 1 0 0 0 0 31 20 1 0 0 0 0 21 13 1 0 0 0 0 31 25 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 6 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 6 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 1 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 1 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 14 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 24 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 1 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 M END 3D MOL for NP0016940 (Eringiacetal B)RDKit 3D 74 77 0 0 0 0 0 0 0 0999 V2000 -4.9331 -1.8465 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3079 -0.3813 -1.5309 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2529 0.4221 -2.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5628 0.1120 -0.1452 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7391 -0.6750 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3782 -0.2436 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7159 0.6545 1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 0.2910 2.2624 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5707 -1.2089 2.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 0.9131 2.0110 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2602 0.3800 3.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5891 -0.7252 2.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 -1.0365 1.0962 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4015 -2.4331 0.9437 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 -0.4524 0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 0.8614 0.6747 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3918 1.5060 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 1.6710 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 1.4804 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 0.2208 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -0.8170 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 -1.9987 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 -2.9801 1.3579 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 -1.9049 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 -0.8764 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9654 -0.9673 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6177 0.3919 -1.1015 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7016 0.2970 -1.9728 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 1.4569 -1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 1.5743 -0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 0.2513 -0.8744 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3447 0.0401 -2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 -2.1145 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6680 -2.5063 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 -1.9803 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2948 -0.2989 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 -0.1994 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 1.3275 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 0.7353 -3.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7572 1.1691 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5671 -0.6045 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3765 -1.7069 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9373 -0.1805 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 -1.3037 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 1.6800 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 0.6689 3.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3042 -1.7513 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 -1.5636 3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6430 -1.5084 2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 2.0124 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8761 0.0023 3.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 1.2192 3.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 -1.6732 3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 -0.5328 2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 -2.6740 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3075 2.0045 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 0.7892 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 2.3317 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 1.5072 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 2.7418 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 2.3161 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2025 1.6121 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7992 -2.7766 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.5618 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9894 -1.5097 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0346 0.6652 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4606 0.3574 -2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2392 2.4426 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5764 1.4151 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 2.0083 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7797 2.2782 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 0.9512 -2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2515 -0.1349 -2.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -0.8033 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 6 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 6 16 10 1 0 31 20 1 0 21 13 1 0 31 25 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 6 3 37 1 0 3 38 1 0 3 39 1 0 4 40 1 6 5 41 1 0 5 42 1 0 5 43 1 0 6 44 1 0 7 45 1 0 8 46 1 1 9 47 1 0 9 48 1 0 9 49 1 0 10 50 1 1 11 51 1 0 11 52 1 0 12 53 1 0 12 54 1 0 14 55 1 0 17 56 1 0 17 57 1 0 17 58 1 0 18 59 1 0 18 60 1 0 19 61 1 0 19 62 1 0 24 63 1 0 26 64 1 0 26 65 1 0 27 66 1 1 28 67 1 0 29 68 1 0 29 69 1 0 30 70 1 0 30 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END 3D SDF for NP0016940 (Eringiacetal B)Mrv1652306242104193D 74 77 0 0 0 0 999 V2000 -4.9331 -1.8465 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3079 -0.3813 -1.5309 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2529 0.4221 -2.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5628 0.1120 -0.1452 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7391 -0.6750 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3782 -0.2436 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7159 0.6545 1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 0.2910 2.2624 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5707 -1.2089 2.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 0.9131 2.0110 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2602 0.3800 3.0215 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5891 -0.7252 2.5363 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6043 -1.0365 1.0962 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4015 -2.4331 0.9437 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 -0.4524 0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 0.8614 0.6747 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3918 1.5060 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 1.6710 0.8061 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5982 1.4804 -0.3249 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4102 0.2208 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -0.8170 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 -1.9987 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 -2.9801 1.3579 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 -1.9049 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 -0.8764 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9654 -0.9673 -1.0593 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6177 0.3919 -1.1015 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7016 0.2970 -1.9728 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 1.4569 -1.6164 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3960 1.5743 -0.8785 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6833 0.2513 -0.8744 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3447 0.0401 -2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 -2.1145 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6680 -2.5063 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 -1.9803 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2948 -0.2989 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 -0.1994 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 1.3275 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 0.7353 -3.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7572 1.1691 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5671 -0.6045 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3765 -1.7069 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9373 -0.1805 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 -1.3037 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 1.6800 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 0.6689 3.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3042 -1.7513 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 -1.5636 3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6430 -1.5084 2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 2.0124 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8761 0.0023 3.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 1.2192 3.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 -1.6732 3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 -0.5328 2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 -2.6740 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3075 2.0045 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 0.7892 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 2.3317 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 1.5072 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 2.7418 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 2.3161 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2025 1.6121 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7992 -2.7766 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.5618 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9894 -1.5097 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0346 0.6652 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4606 0.3574 -2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2392 2.4426 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5764 1.4151 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 2.0083 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7797 2.2782 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 0.9512 -2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2515 -0.1349 -2.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -0.8033 -2.5062 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 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 11 12 1 0 0 0 0 12 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 6 0 0 0 16 18 1 0 0 0 0 18 19 1 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 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 6 0 0 0 16 10 1 0 0 0 0 31 20 1 0 0 0 0 21 13 1 0 0 0 0 31 25 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 6 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 6 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 1 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 1 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 14 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 24 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 1 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 M END > <DATABASE_ID> NP0016940 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])C2=C([H])C(=O)C3=C(C([H])([H])C([H])([H])[C@]4(O[C@]3(O[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H42O4/c1-17(2)18(3)7-8-19(4)22-11-14-28(31)25-23(10-13-27(22,6)32-28)26(5)12-9-21(29)15-20(26)16-24(25)30/h7-8,16-19,21-22,29,31H,9-15H2,1-6H3/b8-7+/t18-,19+,21-,22+,26-,27+,28+/m0/s1 > <INCHI_KEY> MMDBFASABGRZQE-ZSYDHOKOSA-N > <FORMULA> C28H42O4 > <MOLECULAR_WEIGHT> 442.64 > <EXACT_MASS> 442.308309832 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 52.19660647177605 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,7S,10S,14R,15R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-1,7-dihydroxy-10,14-dimethyl-18-oxatetracyclo[12.3.1.0^{2,11}.0^{5,10}]octadeca-2(11),4-dien-3-one > <ALOGPS_LOGP> 4.13 > <JCHEM_LOGP> 5.244307738333333 > <ALOGPS_LOGS> -4.91 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 17.082728030362944 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.2722858267043 > <JCHEM_PKA_STRONGEST_BASIC> -1.3387449263785984 > <JCHEM_POLAR_SURFACE_AREA> 66.76 > <JCHEM_REFRACTIVITY> 130.78069999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.48e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,7S,10S,14R,15R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-1,7-dihydroxy-10,14-dimethyl-18-oxatetracyclo[12.3.1.0^{2,11}.0^{5,10}]octadeca-2(11),4-dien-3-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0016940 (Eringiacetal B)RDKit 3D 74 77 0 0 0 0 0 0 0 0999 V2000 -4.9331 -1.8465 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3079 -0.3813 -1.5309 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2529 0.4221 -2.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5628 0.1120 -0.1452 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7391 -0.6750 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3782 -0.2436 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7159 0.6545 1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 0.2910 2.2624 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5707 -1.2089 2.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 0.9131 2.0110 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2602 0.3800 3.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5891 -0.7252 2.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 -1.0365 1.0962 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4015 -2.4331 0.9437 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 -0.4524 0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 0.8614 0.6747 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3918 1.5060 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 1.6710 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 1.4804 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 0.2208 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -0.8170 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 -1.9987 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 -2.9801 1.3579 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 -1.9049 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 -0.8764 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9654 -0.9673 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6177 0.3919 -1.1015 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7016 0.2970 -1.9728 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 1.4569 -1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 1.5743 -0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 0.2513 -0.8744 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3447 0.0401 -2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 -2.1145 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6680 -2.5063 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 -1.9803 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2948 -0.2989 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 -0.1994 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 1.3275 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6653 0.7353 -3.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7572 1.1691 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5671 -0.6045 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3765 -1.7069 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9373 -0.1805 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 -1.3037 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0481 1.6800 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 0.6689 3.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3042 -1.7513 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 -1.5636 3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6430 -1.5084 2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 2.0124 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8761 0.0023 3.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 1.2192 3.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 -1.6732 3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 -0.5328 2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 -2.6740 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3075 2.0045 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 0.7892 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 2.3317 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 1.5072 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 2.7418 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 2.3161 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2025 1.6121 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7992 -2.7766 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.5618 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9894 -1.5097 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0346 0.6652 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4606 0.3574 -2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2392 2.4426 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5764 1.4151 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 2.0083 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7797 2.2782 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 0.9512 -2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2515 -0.1349 -2.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -0.8033 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 6 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 6 16 10 1 0 31 20 1 0 21 13 1 0 31 25 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 6 3 37 1 0 3 38 1 0 3 39 1 0 4 40 1 6 5 41 1 0 5 42 1 0 5 43 1 0 6 44 1 0 7 45 1 0 8 46 1 1 9 47 1 0 9 48 1 0 9 49 1 0 10 50 1 1 11 51 1 0 11 52 1 0 12 53 1 0 12 54 1 0 14 55 1 0 17 56 1 0 17 57 1 0 17 58 1 0 18 59 1 0 18 60 1 0 19 61 1 0 19 62 1 0 24 63 1 0 26 64 1 0 26 65 1 0 27 66 1 1 28 67 1 0 29 68 1 0 29 69 1 0 30 70 1 0 30 71 1 0 32 72 1 0 32 73 1 0 32 74 1 0 M END PDB for NP0016940 (Eringiacetal B)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 -4.933 -1.847 -1.580 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.308 -0.381 -1.531 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.253 0.422 -2.214 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.563 0.112 -0.145 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.739 -0.675 0.465 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.378 -0.244 0.717 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.716 0.655 1.425 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.570 0.291 2.262 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.571 -1.209 2.430 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.280 0.913 2.011 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.260 0.380 3.022 0.00 0.00 C+0 HETATM 12 C UNK 0 0.589 -0.725 2.536 0.00 0.00 C+0 HETATM 13 C UNK 0 0.604 -1.036 1.096 0.00 0.00 C+0 HETATM 14 O UNK 0 0.402 -2.433 0.944 0.00 0.00 O+0 HETATM 15 O UNK 0 -0.345 -0.452 0.299 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.635 0.861 0.675 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.392 1.506 -0.450 0.00 0.00 C+0 HETATM 18 C UNK 0 0.649 1.671 0.806 0.00 0.00 C+0 HETATM 19 C UNK 0 1.598 1.480 -0.325 0.00 0.00 C+0 HETATM 20 C UNK 0 2.410 0.221 -0.208 0.00 0.00 C+0 HETATM 21 C UNK 0 1.966 -0.817 0.470 0.00 0.00 C+0 HETATM 22 C UNK 0 2.816 -1.999 0.710 0.00 0.00 C+0 HETATM 23 O UNK 0 2.404 -2.980 1.358 0.00 0.00 O+0 HETATM 24 C UNK 0 4.143 -1.905 0.132 0.00 0.00 C+0 HETATM 25 C UNK 0 4.559 -0.876 -0.555 0.00 0.00 C+0 HETATM 26 C UNK 0 5.965 -0.967 -1.059 0.00 0.00 C+0 HETATM 27 C UNK 0 6.618 0.392 -1.101 0.00 0.00 C+0 HETATM 28 O UNK 0 7.702 0.297 -1.973 0.00 0.00 O+0 HETATM 29 C UNK 0 5.715 1.457 -1.616 0.00 0.00 C+0 HETATM 30 C UNK 0 4.396 1.574 -0.879 0.00 0.00 C+0 HETATM 31 C UNK 0 3.683 0.251 -0.874 0.00 0.00 C+0 HETATM 32 C UNK 0 3.345 0.040 -2.387 0.00 0.00 C+0 HETATM 33 H UNK 0 -4.902 -2.115 -2.672 0.00 0.00 H+0 HETATM 34 H UNK 0 -5.668 -2.506 -1.119 0.00 0.00 H+0 HETATM 35 H UNK 0 -3.901 -1.980 -1.216 0.00 0.00 H+0 HETATM 36 H UNK 0 -6.295 -0.299 -2.084 0.00 0.00 H+0 HETATM 37 H UNK 0 -3.341 -0.199 -2.442 0.00 0.00 H+0 HETATM 38 H UNK 0 -3.990 1.327 -1.667 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.665 0.735 -3.204 0.00 0.00 H+0 HETATM 40 H UNK 0 -5.757 1.169 -0.117 0.00 0.00 H+0 HETATM 41 H UNK 0 -7.567 -0.605 -0.243 0.00 0.00 H+0 HETATM 42 H UNK 0 -6.377 -1.707 0.621 0.00 0.00 H+0 HETATM 43 H UNK 0 -6.937 -0.181 1.438 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.115 -1.304 0.700 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.048 1.680 1.384 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.883 0.669 3.309 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.304 -1.751 1.504 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.039 -1.564 3.334 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.643 -1.508 2.638 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.374 2.012 2.272 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.876 0.002 3.891 0.00 0.00 H+0 HETATM 52 H UNK 0 0.322 1.219 3.499 0.00 0.00 H+0 HETATM 53 H UNK 0 0.320 -1.673 3.103 0.00 0.00 H+0 HETATM 54 H UNK 0 1.646 -0.533 2.879 0.00 0.00 H+0 HETATM 55 H UNK 0 0.541 -2.674 -0.023 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.308 2.005 -0.146 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.539 0.789 -1.312 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.793 2.332 -0.960 0.00 0.00 H+0 HETATM 59 H UNK 0 1.194 1.507 1.738 0.00 0.00 H+0 HETATM 60 H UNK 0 0.337 2.742 0.804 0.00 0.00 H+0 HETATM 61 H UNK 0 2.343 2.316 -0.158 0.00 0.00 H+0 HETATM 62 H UNK 0 1.202 1.612 -1.329 0.00 0.00 H+0 HETATM 63 H UNK 0 4.799 -2.777 0.310 0.00 0.00 H+0 HETATM 64 H UNK 0 6.538 -1.562 -0.325 0.00 0.00 H+0 HETATM 65 H UNK 0 5.989 -1.510 -2.022 0.00 0.00 H+0 HETATM 66 H UNK 0 7.035 0.665 -0.113 0.00 0.00 H+0 HETATM 67 H UNK 0 7.461 0.357 -2.915 0.00 0.00 H+0 HETATM 68 H UNK 0 6.239 2.443 -1.436 0.00 0.00 H+0 HETATM 69 H UNK 0 5.576 1.415 -2.714 0.00 0.00 H+0 HETATM 70 H UNK 0 4.623 2.008 0.087 0.00 0.00 H+0 HETATM 71 H UNK 0 3.780 2.278 -1.516 0.00 0.00 H+0 HETATM 72 H UNK 0 2.841 0.951 -2.771 0.00 0.00 H+0 HETATM 73 H UNK 0 4.252 -0.135 -2.960 0.00 0.00 H+0 HETATM 74 H UNK 0 2.666 -0.803 -2.506 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 1 3 4 36 CONECT 3 2 37 38 39 CONECT 4 2 5 6 40 CONECT 5 4 41 42 43 CONECT 6 4 7 44 CONECT 7 6 8 45 CONECT 8 7 9 10 46 CONECT 9 8 47 48 49 CONECT 10 8 11 16 50 CONECT 11 10 12 51 52 CONECT 12 11 13 53 54 CONECT 13 12 14 15 21 CONECT 14 13 55 CONECT 15 13 16 CONECT 16 15 17 18 10 CONECT 17 16 56 57 58 CONECT 18 16 19 59 60 CONECT 19 18 20 61 62 CONECT 20 19 21 31 CONECT 21 20 22 13 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 63 CONECT 25 24 26 31 CONECT 26 25 27 64 65 CONECT 27 26 28 29 66 CONECT 28 27 67 CONECT 29 27 30 68 69 CONECT 30 29 31 70 71 CONECT 31 30 32 20 25 CONECT 32 31 72 73 74 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 2 CONECT 37 3 CONECT 38 3 CONECT 39 3 CONECT 40 4 CONECT 41 5 CONECT 42 5 CONECT 43 5 CONECT 44 6 CONECT 45 7 CONECT 46 8 CONECT 47 9 CONECT 48 9 CONECT 49 9 CONECT 50 10 CONECT 51 11 CONECT 52 11 CONECT 53 12 CONECT 54 12 CONECT 55 14 CONECT 56 17 CONECT 57 17 CONECT 58 17 CONECT 59 18 CONECT 60 18 CONECT 61 19 CONECT 62 19 CONECT 63 24 CONECT 64 26 CONECT 65 26 CONECT 66 27 CONECT 67 28 CONECT 68 29 CONECT 69 29 CONECT 70 30 CONECT 71 30 CONECT 72 32 CONECT 73 32 CONECT 74 32 MASTER 0 0 0 0 0 0 0 0 74 0 154 0 END SMILES for NP0016940 (Eringiacetal B)[H]O[C@]1([H])C([H])([H])C2=C([H])C(=O)C3=C(C([H])([H])C([H])([H])[C@]4(O[C@]3(O[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H] INCHI for NP0016940 (Eringiacetal B)InChI=1S/C28H42O4/c1-17(2)18(3)7-8-19(4)22-11-14-28(31)25-23(10-13-27(22,6)32-28)26(5)12-9-21(29)15-20(26)16-24(25)30/h7-8,16-19,21-22,29,31H,9-15H2,1-6H3/b8-7+/t18-,19+,21-,22+,26-,27+,28+/m0/s1 3D Structure for NP0016940 (Eringiacetal B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H42O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 442.6400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 442.30831 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,7S,10S,14R,15R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-1,7-dihydroxy-10,14-dimethyl-18-oxatetracyclo[12.3.1.0^{2,11}.0^{5,10}]octadeca-2(11),4-dien-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,7S,10S,14R,15R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-1,7-dihydroxy-10,14-dimethyl-18-oxatetracyclo[12.3.1.0^{2,11}.0^{5,10}]octadeca-2(11),4-dien-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@]2(O)O[C@]1(C)CCC1=C2C(=O)C=C2C[C@@H](O)CC[C@]12C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H42O4/c1-17(2)18(3)7-8-19(4)22-11-14-28(31)25-23(10-13-27(22,6)32-28)26(5)12-9-21(29)15-20(26)16-24(25)30/h7-8,16-19,21-22,29,31H,9-15H2,1-6H3/b8-7+/t18-,19+,21-,22+,26-,27+,28+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MMDBFASABGRZQE-ZSYDHOKOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA024253 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78439467 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 132524605 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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