Showing NP-Card for Sterhirsutin G (NP0014264)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:29:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:16:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014264 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Sterhirsutin G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Sterhirsutin G is found in Stereum hirsutum. It was first documented in 2015 (PMID: 26068271). Based on a literature review very few articles have been published on 9-[10-hydroxy-11-(methoxymethyl)-1,4-dimethyl-9-oxotricyclo[6.3.0.0²,⁶]Undec-10-ene-4-carbonyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0²,⁶]Undec-8-ene-4-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014264 (Sterhirsutin G)Mrv1652307042107013D 77 82 0 0 0 0 999 V2000 5.5220 -2.7779 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 -2.2327 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 -2.3028 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8482 -2.9689 2.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -1.3868 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -1.2368 1.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 -0.6135 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1878 0.0044 -0.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 -0.5792 1.3968 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3553 0.0590 2.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 -1.9635 1.6035 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5398 -1.9042 1.2433 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7431 -2.4171 -0.1547 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8055 -1.5431 -0.7376 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3352 -0.8282 -1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7637 -1.4314 -2.9195 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6498 0.5929 -1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5477 1.4868 -2.9371 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0242 0.8364 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 2.1821 -0.1375 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7268 2.2025 0.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9910 3.5050 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9976 -0.3721 0.2084 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2706 -0.6091 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8448 -0.4240 1.1698 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5729 0.1394 0.6085 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7413 -0.8398 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 0.1130 -1.6154 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0163 0.7907 -1.5392 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0621 1.8040 -0.4454 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5121 1.7811 -0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7345 2.3348 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3795 2.4964 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9066 3.0460 -2.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7461 2.5876 -0.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7685 0.2876 -0.0039 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9241 -0.3080 -1.0682 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1122 -1.4705 -0.7085 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9979 -2.3951 -1.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 -3.3253 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4285 -2.7067 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 -0.1462 3.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 1.1601 2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 -0.3614 3.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 -2.2687 2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -2.7365 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1780 -2.3997 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 -3.4906 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8119 -2.2618 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7565 -2.0750 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1603 2.2802 -3.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6869 2.4417 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2741 2.9613 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0429 3.5061 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2789 3.8222 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8526 4.2404 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1772 -0.4868 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3596 0.0900 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2235 -1.6402 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0664 0.0137 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 1.2461 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 -0.0178 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 -0.4818 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 0.8698 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2977 1.1962 -2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 1.4172 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7476 2.8208 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7995 2.6741 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 3.1268 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5556 1.4988 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3135 1.7560 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6015 -0.0975 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8364 0.1299 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5582 -0.5707 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -2.7494 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6598 -3.2547 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 -1.8261 -2.8123 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 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 7 1 6 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 5 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 6 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 31 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 6 0 0 0 38 2 1 0 0 0 0 26 9 1 0 0 0 0 38 27 1 0 0 0 0 25 12 1 0 0 0 0 37 29 1 0 0 0 0 23 14 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 1 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 6 0 0 0 18 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 1 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 6 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 6 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 M END 3D MOL for NP0014264 (Sterhirsutin G)RDKit 3D 77 82 0 0 0 0 0 0 0 0999 V2000 5.5220 -2.7779 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 -2.2327 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 -2.3028 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8482 -2.9689 2.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -1.3868 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -1.2368 1.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 -0.6135 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1878 0.0044 -0.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 -0.5792 1.3968 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3553 0.0590 2.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 -1.9635 1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5398 -1.9042 1.2433 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7431 -2.4171 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 -1.5431 -0.7376 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3352 -0.8282 -1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7637 -1.4314 -2.9195 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6498 0.5929 -1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5477 1.4868 -2.9371 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0242 0.8364 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 2.1821 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7268 2.2025 0.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9910 3.5050 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9976 -0.3721 0.2084 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2706 -0.6091 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8448 -0.4240 1.1698 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5729 0.1394 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7413 -0.8398 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 0.1130 -1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 0.7907 -1.5392 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0621 1.8040 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5121 1.7811 -0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7345 2.3348 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3795 2.4964 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9066 3.0460 -2.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7461 2.5876 -0.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7685 0.2876 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9241 -0.3080 -1.0682 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1122 -1.4705 -0.7085 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9979 -2.3951 -1.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 -3.3253 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4285 -2.7067 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 -0.1462 3.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 1.1601 2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 -0.3614 3.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 -2.2687 2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -2.7365 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1780 -2.3997 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 -3.4906 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8119 -2.2618 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7565 -2.0750 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1603 2.2802 -3.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6869 2.4417 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2741 2.9613 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0429 3.5061 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2789 3.8222 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8526 4.2404 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1772 -0.4868 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3596 0.0900 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2235 -1.6402 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0664 0.0137 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 1.2461 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 -0.0178 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 -0.4818 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 0.8698 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2977 1.1962 -2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 1.4172 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7476 2.8208 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7995 2.6741 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 3.1268 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5556 1.4988 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3135 1.7560 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6015 -0.0975 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8364 0.1299 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5582 -0.5707 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -2.7494 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6598 -3.2547 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 -1.8261 -2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 7 1 6 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 19 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 5 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 6 33 34 2 0 33 35 1 0 31 36 1 0 36 37 1 0 37 38 1 0 38 39 1 6 38 2 1 0 26 9 1 0 38 27 1 0 25 12 1 0 37 29 1 0 23 14 1 0 1 40 1 0 1 41 1 0 10 42 1 0 10 43 1 0 10 44 1 0 11 45 1 0 11 46 1 0 12 47 1 1 13 48 1 0 13 49 1 0 14 50 1 6 18 51 1 0 20 52 1 0 20 53 1 0 22 54 1 0 22 55 1 0 22 56 1 0 24 57 1 0 24 58 1 0 24 59 1 0 25 60 1 1 26 61 1 0 26 62 1 0 28 63 1 0 28 64 1 0 29 65 1 6 30 66 1 0 30 67 1 0 32 68 1 0 32 69 1 0 32 70 1 0 35 71 1 0 36 72 1 0 36 73 1 0 37 74 1 6 39 75 1 0 39 76 1 0 39 77 1 0 M END 3D SDF for NP0014264 (Sterhirsutin G)Mrv1652307042107013D 77 82 0 0 0 0 999 V2000 5.5220 -2.7779 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 -2.2327 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 -2.3028 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8482 -2.9689 2.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -1.3868 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -1.2368 1.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 -0.6135 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1878 0.0044 -0.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 -0.5792 1.3968 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3553 0.0590 2.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 -1.9635 1.6035 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5398 -1.9042 1.2433 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7431 -2.4171 -0.1547 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8055 -1.5431 -0.7376 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3352 -0.8282 -1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7637 -1.4314 -2.9195 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6498 0.5929 -1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5477 1.4868 -2.9371 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0242 0.8364 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 2.1821 -0.1375 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7268 2.2025 0.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9910 3.5050 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9976 -0.3721 0.2084 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2706 -0.6091 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8448 -0.4240 1.1698 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5729 0.1394 0.6085 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7413 -0.8398 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 0.1130 -1.6154 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0163 0.7907 -1.5392 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0621 1.8040 -0.4454 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5121 1.7811 -0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7345 2.3348 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3795 2.4964 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9066 3.0460 -2.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7461 2.5876 -0.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7685 0.2876 -0.0039 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9241 -0.3080 -1.0682 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1122 -1.4705 -0.7085 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9979 -2.3951 -1.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 -3.3253 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4285 -2.7067 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 -0.1462 3.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 1.1601 2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 -0.3614 3.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 -2.2687 2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -2.7365 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1780 -2.3997 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 -3.4906 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8119 -2.2618 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7565 -2.0750 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1603 2.2802 -3.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6869 2.4417 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2741 2.9613 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0429 3.5061 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2789 3.8222 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8526 4.2404 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1772 -0.4868 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3596 0.0900 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2235 -1.6402 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0664 0.0137 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 1.2461 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 -0.0178 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 -0.4818 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 0.8698 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2977 1.1962 -2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 1.4172 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7476 2.8208 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7995 2.6741 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 3.1268 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5556 1.4988 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3135 1.7560 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6015 -0.0975 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8364 0.1299 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5582 -0.5707 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -2.7494 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6598 -3.2547 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 -1.8261 -2.8123 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 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 7 1 6 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 5 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 6 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 31 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 6 0 0 0 38 2 1 0 0 0 0 26 9 1 0 0 0 0 38 27 1 0 0 0 0 25 12 1 0 0 0 0 37 29 1 0 0 0 0 23 14 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 1 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 6 0 0 0 18 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 1 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 6 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 6 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 M END > <DATABASE_ID> NP0014264 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C3=C(OC(=O)[C@]4(C([H])([H])[H])C([H])([H])[C@]5([H])C([H])([H])[C@]6([H])C(=O)C(O[H])=C(C([H])([H])OC([H])([H])[H])[C@]6(C([H])([H])[H])[C@]5([H])C4([H])[H])C(=O)C(=C([H])[H])[C@]3(C([H])([H])[H])[C@]2([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H38O8/c1-14-22(32)25(18-8-16-9-28(2,26(35)36)11-19(16)30(14,18)4)39-27(37)29(3)10-15-7-17-23(33)24(34)21(13-38-6)31(17,5)20(15)12-29/h15-17,19-20,34H,1,7-13H2,2-6H3,(H,35,36)/t15-,16-,17+,19+,20+,28-,29+,30-,31-/m0/s1 > <INCHI_KEY> STIOSXDIQODUAH-UHFFFAOYSA-N > <FORMULA> C31H38O8 > <MOLECULAR_WEIGHT> 538.637 > <EXACT_MASS> 538.256668184 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 77 > <JCHEM_AVERAGE_POLARIZABILITY> 57.423700766058666 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,4S,6S)-9-[(1R,2R,4R,6S,8S)-10-hydroxy-11-(methoxymethyl)-1,4-dimethyl-9-oxotricyclo[6.3.0.0^{2,6}]undec-10-ene-4-carbonyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid > <ALOGPS_LOGP> 3.55 > <JCHEM_LOGP> 3.8262241423333334 > <ALOGPS_LOGS> -4.98 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.433323266519684 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.072725862030546 > <JCHEM_PKA_STRONGEST_BASIC> -4.039532684439515 > <JCHEM_POLAR_SURFACE_AREA> 127.2 > <JCHEM_REFRACTIVITY> 142.88309999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.62e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,4S,6S)-9-[(1R,2R,4R,6S,8S)-10-hydroxy-11-(methoxymethyl)-1,4-dimethyl-9-oxotricyclo[6.3.0.0^{2,6}]undec-10-ene-4-carbonyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014264 (Sterhirsutin G)RDKit 3D 77 82 0 0 0 0 0 0 0 0999 V2000 5.5220 -2.7779 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 -2.2327 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 -2.3028 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8482 -2.9689 2.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -1.3868 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -1.2368 1.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 -0.6135 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1878 0.0044 -0.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 -0.5792 1.3968 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3553 0.0590 2.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 -1.9635 1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5398 -1.9042 1.2433 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7431 -2.4171 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 -1.5431 -0.7376 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3352 -0.8282 -1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7637 -1.4314 -2.9195 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6498 0.5929 -1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5477 1.4868 -2.9371 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0242 0.8364 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 2.1821 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7268 2.2025 0.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9910 3.5050 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9976 -0.3721 0.2084 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2706 -0.6091 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8448 -0.4240 1.1698 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5729 0.1394 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7413 -0.8398 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 0.1130 -1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 0.7907 -1.5392 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0621 1.8040 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5121 1.7811 -0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7345 2.3348 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3795 2.4964 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9066 3.0460 -2.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7461 2.5876 -0.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7685 0.2876 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9241 -0.3080 -1.0682 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1122 -1.4705 -0.7085 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9979 -2.3951 -1.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 -3.3253 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4285 -2.7067 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 -0.1462 3.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 1.1601 2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 -0.3614 3.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 -2.2687 2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -2.7365 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1780 -2.3997 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 -3.4906 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8119 -2.2618 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7565 -2.0750 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1603 2.2802 -3.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6869 2.4417 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2741 2.9613 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0429 3.5061 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2789 3.8222 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8526 4.2404 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1772 -0.4868 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3596 0.0900 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2235 -1.6402 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0664 0.0137 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 1.2461 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 -0.0178 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 -0.4818 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 0.8698 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2977 1.1962 -2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 1.4172 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7476 2.8208 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7995 2.6741 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 3.1268 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5556 1.4988 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3135 1.7560 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6015 -0.0975 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8364 0.1299 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5582 -0.5707 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -2.7494 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6598 -3.2547 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 -1.8261 -2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 7 1 6 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 19 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 5 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 6 33 34 2 0 33 35 1 0 31 36 1 0 36 37 1 0 37 38 1 0 38 39 1 6 38 2 1 0 26 9 1 0 38 27 1 0 25 12 1 0 37 29 1 0 23 14 1 0 1 40 1 0 1 41 1 0 10 42 1 0 10 43 1 0 10 44 1 0 11 45 1 0 11 46 1 0 12 47 1 1 13 48 1 0 13 49 1 0 14 50 1 6 18 51 1 0 20 52 1 0 20 53 1 0 22 54 1 0 22 55 1 0 22 56 1 0 24 57 1 0 24 58 1 0 24 59 1 0 25 60 1 1 26 61 1 0 26 62 1 0 28 63 1 0 28 64 1 0 29 65 1 6 30 66 1 0 30 67 1 0 32 68 1 0 32 69 1 0 32 70 1 0 35 71 1 0 36 72 1 0 36 73 1 0 37 74 1 6 39 75 1 0 39 76 1 0 39 77 1 0 M END PDB for NP0014264 (Sterhirsutin G)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 5.522 -2.778 0.834 0.00 0.00 C+0 HETATM 2 C UNK 0 4.381 -2.233 0.471 0.00 0.00 C+0 HETATM 3 C UNK 0 3.153 -2.303 1.217 0.00 0.00 C+0 HETATM 4 O UNK 0 2.848 -2.969 2.236 0.00 0.00 O+0 HETATM 5 C UNK 0 2.152 -1.387 0.574 0.00 0.00 C+0 HETATM 6 O UNK 0 0.884 -1.237 1.068 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.211 -0.614 0.658 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.188 0.004 -0.429 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.513 -0.579 1.397 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.355 0.059 2.759 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.072 -1.964 1.603 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.540 -1.904 1.243 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.743 -2.417 -0.155 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.806 -1.543 -0.738 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.335 -0.828 -1.973 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.764 -1.431 -2.920 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.650 0.593 -1.861 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.548 1.487 -2.937 0.00 0.00 O+0 HETATM 19 C UNK 0 -5.024 0.836 -0.617 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.420 2.182 -0.138 0.00 0.00 C+0 HETATM 21 O UNK 0 -6.727 2.203 0.343 0.00 0.00 O+0 HETATM 22 C UNK 0 -6.991 3.505 0.764 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.998 -0.372 0.208 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.271 -0.609 0.975 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.845 -0.424 1.170 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.573 0.139 0.609 0.00 0.00 C+0 HETATM 27 C UNK 0 2.741 -0.840 -0.453 0.00 0.00 C+0 HETATM 28 C UNK 0 2.641 0.113 -1.615 0.00 0.00 C+0 HETATM 29 C UNK 0 4.016 0.791 -1.539 0.00 0.00 C+0 HETATM 30 C UNK 0 4.062 1.804 -0.445 0.00 0.00 C+0 HETATM 31 C UNK 0 5.512 1.781 -0.016 0.00 0.00 C+0 HETATM 32 C UNK 0 5.734 2.335 1.355 0.00 0.00 C+0 HETATM 33 C UNK 0 6.380 2.496 -0.977 0.00 0.00 C+0 HETATM 34 O UNK 0 5.907 3.046 -2.018 0.00 0.00 O+0 HETATM 35 O UNK 0 7.746 2.588 -0.766 0.00 0.00 O+0 HETATM 36 C UNK 0 5.769 0.288 -0.004 0.00 0.00 C+0 HETATM 37 C UNK 0 4.924 -0.308 -1.068 0.00 0.00 C+0 HETATM 38 C UNK 0 4.112 -1.470 -0.709 0.00 0.00 C+0 HETATM 39 C UNK 0 3.998 -2.395 -1.914 0.00 0.00 C+0 HETATM 40 H UNK 0 5.568 -3.325 1.757 0.00 0.00 H+0 HETATM 41 H UNK 0 6.428 -2.707 0.250 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.358 -0.146 3.206 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.430 1.160 2.672 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.100 -0.361 3.486 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.022 -2.269 2.685 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.559 -2.736 1.017 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.178 -2.400 1.996 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.048 -3.491 -0.159 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.812 -2.262 -0.750 0.00 0.00 H+0 HETATM 50 H UNK 0 -5.757 -2.075 -0.934 0.00 0.00 H+0 HETATM 51 H UNK 0 -5.160 2.280 -3.042 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.687 2.442 0.679 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.274 2.961 -0.913 0.00 0.00 H+0 HETATM 54 H UNK 0 -8.043 3.506 1.146 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.279 3.822 1.572 0.00 0.00 H+0 HETATM 56 H UNK 0 -6.853 4.240 -0.059 0.00 0.00 H+0 HETATM 57 H UNK 0 -7.177 -0.487 0.360 0.00 0.00 H+0 HETATM 58 H UNK 0 -6.360 0.090 1.851 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.223 -1.640 1.395 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.066 0.014 2.158 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.583 1.246 0.818 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.489 -0.018 -0.480 0.00 0.00 H+0 HETATM 63 H UNK 0 2.639 -0.482 -2.535 0.00 0.00 H+0 HETATM 64 H UNK 0 1.876 0.870 -1.523 0.00 0.00 H+0 HETATM 65 H UNK 0 4.298 1.196 -2.531 0.00 0.00 H+0 HETATM 66 H UNK 0 3.469 1.417 0.409 0.00 0.00 H+0 HETATM 67 H UNK 0 3.748 2.821 -0.753 0.00 0.00 H+0 HETATM 68 H UNK 0 6.800 2.674 1.448 0.00 0.00 H+0 HETATM 69 H UNK 0 5.016 3.127 1.579 0.00 0.00 H+0 HETATM 70 H UNK 0 5.556 1.499 2.091 0.00 0.00 H+0 HETATM 71 H UNK 0 8.313 1.756 -0.842 0.00 0.00 H+0 HETATM 72 H UNK 0 5.601 -0.098 1.009 0.00 0.00 H+0 HETATM 73 H UNK 0 6.836 0.130 -0.257 0.00 0.00 H+0 HETATM 74 H UNK 0 5.558 -0.571 -1.973 0.00 0.00 H+0 HETATM 75 H UNK 0 2.938 -2.749 -1.918 0.00 0.00 H+0 HETATM 76 H UNK 0 4.660 -3.255 -1.815 0.00 0.00 H+0 HETATM 77 H UNK 0 4.245 -1.826 -2.812 0.00 0.00 H+0 CONECT 1 2 40 41 CONECT 2 1 3 38 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 27 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 26 CONECT 10 9 42 43 44 CONECT 11 9 12 45 46 CONECT 12 11 13 25 47 CONECT 13 12 14 48 49 CONECT 14 13 15 23 50 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 CONECT 18 17 51 CONECT 19 17 20 23 CONECT 20 19 21 52 53 CONECT 21 20 22 CONECT 22 21 54 55 56 CONECT 23 19 24 25 14 CONECT 24 23 57 58 59 CONECT 25 23 26 12 60 CONECT 26 25 9 61 62 CONECT 27 5 28 38 CONECT 28 27 29 63 64 CONECT 29 28 30 37 65 CONECT 30 29 31 66 67 CONECT 31 30 32 33 36 CONECT 32 31 68 69 70 CONECT 33 31 34 35 CONECT 34 33 CONECT 35 33 71 CONECT 36 31 37 72 73 CONECT 37 36 38 29 74 CONECT 38 37 39 2 27 CONECT 39 38 75 76 77 CONECT 40 1 CONECT 41 1 CONECT 42 10 CONECT 43 10 CONECT 44 10 CONECT 45 11 CONECT 46 11 CONECT 47 12 CONECT 48 13 CONECT 49 13 CONECT 50 14 CONECT 51 18 CONECT 52 20 CONECT 53 20 CONECT 54 22 CONECT 55 22 CONECT 56 22 CONECT 57 24 CONECT 58 24 CONECT 59 24 CONECT 60 25 CONECT 61 26 CONECT 62 26 CONECT 63 28 CONECT 64 28 CONECT 65 29 CONECT 66 30 CONECT 67 30 CONECT 68 32 CONECT 69 32 CONECT 70 32 CONECT 71 35 CONECT 72 36 CONECT 73 36 CONECT 74 37 CONECT 75 39 CONECT 76 39 CONECT 77 39 MASTER 0 0 0 0 0 0 0 0 77 0 164 0 END SMILES for NP0014264 (Sterhirsutin G)[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C3=C(OC(=O)[C@]4(C([H])([H])[H])C([H])([H])[C@]5([H])C([H])([H])[C@]6([H])C(=O)C(O[H])=C(C([H])([H])OC([H])([H])[H])[C@]6(C([H])([H])[H])[C@]5([H])C4([H])[H])C(=O)C(=C([H])[H])[C@]3(C([H])([H])[H])[C@]2([H])C1([H])[H] INCHI for NP0014264 (Sterhirsutin G)InChI=1S/C31H38O8/c1-14-22(32)25(18-8-16-9-28(2,26(35)36)11-19(16)30(14,18)4)39-27(37)29(3)10-15-7-17-23(33)24(34)21(13-38-6)31(17,5)20(15)12-29/h15-17,19-20,34H,1,7-13H2,2-6H3,(H,35,36)/t15-,16-,17+,19+,20+,28-,29+,30-,31-/m0/s1 3D Structure for NP0014264 (Sterhirsutin G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H38O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 538.6370 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 538.25667 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,4S,6S)-9-[(1R,2R,4R,6S,8S)-10-hydroxy-11-(methoxymethyl)-1,4-dimethyl-9-oxotricyclo[6.3.0.0^{2,6}]undec-10-ene-4-carbonyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,4S,6S)-9-[(1R,2R,4R,6S,8S)-10-hydroxy-11-(methoxymethyl)-1,4-dimethyl-9-oxotricyclo[6.3.0.0^{2,6}]undec-10-ene-4-carbonyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COCC1=C(O)C(=O)C2CC3CC(C)(CC3C12C)C(=O)OC1=C2CC3CC(C)(CC3C2(C)C(=C)C1=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H38O8/c1-14-22(32)25(18-8-16-9-28(2,26(35)36)11-19(16)30(14,18)4)39-27(37)29(3)10-15-7-17-23(33)24(34)21(13-38-6)31(17,5)20(15)12-29/h15-17,19-20,34H,1,7-13H2,2-6H3,(H,35,36) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | STIOSXDIQODUAH-UHFFFAOYSA-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 | NPA011478 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443704 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586279 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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