Showing NP-Card for 4,6-O-isopropylidene of (6S)-cis-rhoisohumulone (NP0030318)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 21:42:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:58:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0030318 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 4,6-O-isopropylidene of (6S)-cis-rhoisohumulone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 4,6-O-isopropylidene of (6S)-cis-rhoisohumulone is found in Humulus lupulus. It was first documented in 2003 (Nord, L. I., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0030318 (4,6-O-isopropylidene of (6S)-cis-rhoisohumulone)Mrv1652306192123423D 65 66 0 0 0 0 999 V2000 -1.4355 -1.8635 -3.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 -1.1900 -2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 -2.1301 -2.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4249 0.1416 -2.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5354 0.9890 -1.9075 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0352 1.4568 -0.5272 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3275 0.2401 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 -0.5135 0.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 0.0598 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 -1.1051 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7814 -0.9895 0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 -2.3900 1.1584 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7297 -3.6265 1.1862 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1940 -4.0059 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 -4.8070 1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3008 1.2090 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6433 1.5018 -0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 2.2549 -0.4661 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6018 2.8246 -1.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 4.2323 -1.6304 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3145 4.6510 -2.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 4.9847 -1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 4.5195 -0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 3.4549 0.4920 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5384 3.3467 1.7986 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8826 4.4690 2.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 4.4024 3.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 3.1654 4.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 5.6329 4.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 -2.3696 -4.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 -2.6065 -3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 -1.1540 -4.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 -2.5833 -3.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 -2.9324 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 -1.6486 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 0.7087 -3.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 1.8635 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4855 0.4601 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 1.9934 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3528 -2.2476 2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -2.5492 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -3.4149 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 -4.2396 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8449 -4.8862 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7601 -3.1936 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 -5.0668 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 -5.6921 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -4.5698 2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 0.7163 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6233 4.3650 -3.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 5.7313 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6483 4.1682 -2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 4.6632 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5244 6.0631 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 4.7930 -2.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 3.7094 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 3.4247 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 2.3759 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 5.4336 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 3.3633 4.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 2.3167 3.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 2.8625 5.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 5.8638 4.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4492 5.4707 5.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 6.5134 4.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 16 9 2 0 0 0 0 2 3 1 0 0 0 0 9 10 1 0 0 0 0 9 7 1 0 0 0 0 10 12 1 0 0 0 0 24 25 1 0 0 0 0 7 6 1 0 0 0 0 25 26 1 0 0 0 0 10 11 2 0 0 0 0 26 27 2 3 0 0 0 6 18 1 0 0 0 0 27 28 1 0 0 0 0 6 39 1 1 0 0 0 27 29 1 0 0 0 0 18 24 1 0 0 0 0 18 16 1 0 0 0 0 6 5 1 0 0 0 0 12 13 1 0 0 0 0 7 8 2 0 0 0 0 13 14 1 0 0 0 0 5 4 1 0 0 0 0 13 15 1 0 0 0 0 19 20 1 0 0 0 0 4 2 2 3 0 0 0 20 21 1 6 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 23 1 0 0 0 0 18 19 1 6 0 0 0 17 49 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 4 36 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 24 56 1 1 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 13 42 1 1 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 M END 3D MOL for NP0030318 (4,6-O-isopropylidene of (6S)-cis-rhoisohumulone)RDKit 3D 65 66 0 0 0 0 0 0 0 0999 V2000 -1.4355 -1.8635 -3.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 -1.1900 -2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 -2.1301 -2.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4249 0.1416 -2.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5354 0.9890 -1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 1.4568 -0.5272 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3275 0.2401 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 -0.5135 0.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 0.0598 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 -1.1051 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7814 -0.9895 0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 -2.3900 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 -3.6265 1.1862 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1940 -4.0059 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 -4.8070 1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3008 1.2090 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6433 1.5018 -0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 2.2549 -0.4661 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6018 2.8246 -1.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 4.2323 -1.6304 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3145 4.6510 -2.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 4.9847 -1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 4.5195 -0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 3.4549 0.4920 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5384 3.3467 1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 4.4690 2.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 4.4024 3.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 3.1654 4.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 5.6329 4.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 -2.3696 -4.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 -2.6065 -3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 -1.1540 -4.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 -2.5833 -3.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 -2.9324 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 -1.6486 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 0.7087 -3.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 1.8635 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4855 0.4601 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 1.9934 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3528 -2.2476 2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -2.5492 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -3.4149 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 -4.2396 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8449 -4.8862 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7601 -3.1936 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 -5.0668 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 -5.6921 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -4.5698 2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 0.7163 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6233 4.3650 -3.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 5.7313 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6483 4.1682 -2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 4.6632 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5244 6.0631 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 4.7930 -2.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 3.7094 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 3.4247 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 2.3759 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 5.4336 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 3.3633 4.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 2.3167 3.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 2.8625 5.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 5.8638 4.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4492 5.4707 5.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 6.5134 4.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 16 9 2 0 2 3 1 0 9 10 1 0 9 7 1 0 10 12 1 0 24 25 1 0 7 6 1 0 25 26 1 0 10 11 2 0 26 27 2 3 6 18 1 0 27 28 1 0 6 39 1 1 27 29 1 0 18 24 1 0 18 16 1 0 6 5 1 0 12 13 1 0 7 8 2 0 13 14 1 0 5 4 1 0 13 15 1 0 19 20 1 0 4 2 2 3 20 21 1 6 16 17 1 0 20 22 1 0 20 23 1 0 24 23 1 0 18 19 1 6 17 49 1 0 12 40 1 0 12 41 1 0 5 37 1 0 5 38 1 0 4 36 1 0 1 30 1 0 1 31 1 0 1 32 1 0 3 33 1 0 3 34 1 0 3 35 1 0 24 56 1 1 25 57 1 0 25 58 1 0 26 59 1 0 28 60 1 0 28 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 29 65 1 0 13 42 1 1 14 43 1 0 14 44 1 0 14 45 1 0 15 46 1 0 15 47 1 0 15 48 1 0 21 50 1 0 21 51 1 0 21 52 1 0 22 53 1 0 22 54 1 0 22 55 1 0 M END 3D SDF for NP0030318 (4,6-O-isopropylidene of (6S)-cis-rhoisohumulone)Mrv1652306192123423D 65 66 0 0 0 0 999 V2000 -1.4355 -1.8635 -3.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 -1.1900 -2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 -2.1301 -2.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4249 0.1416 -2.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5354 0.9890 -1.9075 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0352 1.4568 -0.5272 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3275 0.2401 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 -0.5135 0.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 0.0598 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 -1.1051 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7814 -0.9895 0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 -2.3900 1.1584 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7297 -3.6265 1.1862 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1940 -4.0059 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 -4.8070 1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3008 1.2090 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6433 1.5018 -0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 2.2549 -0.4661 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6018 2.8246 -1.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 4.2323 -1.6304 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3145 4.6510 -2.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 4.9847 -1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 4.5195 -0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 3.4549 0.4920 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5384 3.3467 1.7986 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8826 4.4690 2.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 4.4024 3.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 3.1654 4.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 5.6329 4.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 -2.3696 -4.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 -2.6065 -3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 -1.1540 -4.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 -2.5833 -3.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 -2.9324 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 -1.6486 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 0.7087 -3.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 1.8635 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4855 0.4601 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 1.9934 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3528 -2.2476 2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -2.5492 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -3.4149 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 -4.2396 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8449 -4.8862 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7601 -3.1936 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 -5.0668 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 -5.6921 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -4.5698 2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 0.7163 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6233 4.3650 -3.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 5.7313 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6483 4.1682 -2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 4.6632 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5244 6.0631 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 4.7930 -2.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 3.7094 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 3.4247 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 2.3759 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 5.4336 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 3.3633 4.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 2.3167 3.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 2.8625 5.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 5.8638 4.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4492 5.4707 5.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 6.5134 4.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 16 9 2 0 0 0 0 2 3 1 0 0 0 0 9 10 1 0 0 0 0 9 7 1 0 0 0 0 10 12 1 0 0 0 0 24 25 1 0 0 0 0 7 6 1 0 0 0 0 25 26 1 0 0 0 0 10 11 2 0 0 0 0 26 27 2 3 0 0 0 6 18 1 0 0 0 0 27 28 1 0 0 0 0 6 39 1 1 0 0 0 27 29 1 0 0 0 0 18 24 1 0 0 0 0 18 16 1 0 0 0 0 6 5 1 0 0 0 0 12 13 1 0 0 0 0 7 8 2 0 0 0 0 13 14 1 0 0 0 0 5 4 1 0 0 0 0 13 15 1 0 0 0 0 19 20 1 0 0 0 0 4 2 2 3 0 0 0 20 21 1 6 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 23 1 0 0 0 0 18 19 1 6 0 0 0 17 49 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 4 36 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 24 56 1 1 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 13 42 1 1 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 M END > <DATABASE_ID> NP0030318 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]11OC(O[C@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C24H36O5/c1-14(2)9-11-17-21(26)20(18(25)13-16(5)6)22(27)24(17)19(12-10-15(3)4)28-23(7,8)29-24/h9-10,16-17,19,27H,11-13H2,1-8H3/t17-,19-,24+/m1/s1 > <INCHI_KEY> NGQNFMCSBIVFFW-YJLYGGOZSA-N > <FORMULA> C24H36O5 > <MOLECULAR_WEIGHT> 404.547 > <EXACT_MASS> 404.256274259 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 65 > <JCHEM_AVERAGE_POLARIZABILITY> 46.01626699214347 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (4R,5S,6S)-9-hydroxy-2,2-dimethyl-4,6-bis(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-1,3-dioxaspiro[4.4]non-8-en-7-one > <ALOGPS_LOGP> 3.77 > <JCHEM_LOGP> 5.048588373000001 > <ALOGPS_LOGS> -4.68 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 18.51867175882121 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.079202598234143 > <JCHEM_PKA_STRONGEST_BASIC> -4.109739169776255 > <JCHEM_POLAR_SURFACE_AREA> 72.83000000000001 > <JCHEM_REFRACTIVITY> 117.1038 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.51e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (4R,5S,6S)-9-hydroxy-2,2-dimethyl-4,6-bis(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-1,3-dioxaspiro[4.4]non-8-en-7-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0030318 (4,6-O-isopropylidene of (6S)-cis-rhoisohumulone)RDKit 3D 65 66 0 0 0 0 0 0 0 0999 V2000 -1.4355 -1.8635 -3.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 -1.1900 -2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 -2.1301 -2.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4249 0.1416 -2.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5354 0.9890 -1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 1.4568 -0.5272 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3275 0.2401 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 -0.5135 0.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 0.0598 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 -1.1051 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7814 -0.9895 0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 -2.3900 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 -3.6265 1.1862 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1940 -4.0059 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 -4.8070 1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3008 1.2090 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6433 1.5018 -0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 2.2549 -0.4661 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6018 2.8246 -1.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 4.2323 -1.6304 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3145 4.6510 -2.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 4.9847 -1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 4.5195 -0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 3.4549 0.4920 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5384 3.3467 1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 4.4690 2.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 4.4024 3.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 3.1654 4.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 5.6329 4.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 -2.3696 -4.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 -2.6065 -3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 -1.1540 -4.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 -2.5833 -3.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 -2.9324 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 -1.6486 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 0.7087 -3.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 1.8635 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4855 0.4601 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 1.9934 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3528 -2.2476 2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -2.5492 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -3.4149 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 -4.2396 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8449 -4.8862 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7601 -3.1936 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 -5.0668 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 -5.6921 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -4.5698 2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 0.7163 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6233 4.3650 -3.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 5.7313 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6483 4.1682 -2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 4.6632 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5244 6.0631 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 4.7930 -2.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 3.7094 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 3.4247 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 2.3759 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 5.4336 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 3.3633 4.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 2.3167 3.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 2.8625 5.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 5.8638 4.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4492 5.4707 5.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 6.5134 4.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 16 9 2 0 2 3 1 0 9 10 1 0 9 7 1 0 10 12 1 0 24 25 1 0 7 6 1 0 25 26 1 0 10 11 2 0 26 27 2 3 6 18 1 0 27 28 1 0 6 39 1 1 27 29 1 0 18 24 1 0 18 16 1 0 6 5 1 0 12 13 1 0 7 8 2 0 13 14 1 0 5 4 1 0 13 15 1 0 19 20 1 0 4 2 2 3 20 21 1 6 16 17 1 0 20 22 1 0 20 23 1 0 24 23 1 0 18 19 1 6 17 49 1 0 12 40 1 0 12 41 1 0 5 37 1 0 5 38 1 0 4 36 1 0 1 30 1 0 1 31 1 0 1 32 1 0 3 33 1 0 3 34 1 0 3 35 1 0 24 56 1 1 25 57 1 0 25 58 1 0 26 59 1 0 28 60 1 0 28 61 1 0 28 62 1 0 29 63 1 0 29 64 1 0 29 65 1 0 13 42 1 1 14 43 1 0 14 44 1 0 14 45 1 0 15 46 1 0 15 47 1 0 15 48 1 0 21 50 1 0 21 51 1 0 21 52 1 0 22 53 1 0 22 54 1 0 22 55 1 0 M END PDB for NP0030318 (4,6-O-isopropylidene of (6S)-cis-rhoisohumulone)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -1.436 -1.863 -3.757 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.386 -1.190 -2.910 0.00 0.00 C+0 HETATM 3 C UNK 0 0.647 -2.130 -2.352 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.425 0.142 -2.706 0.00 0.00 C+0 HETATM 5 C UNK 0 0.535 0.989 -1.908 0.00 0.00 C+0 HETATM 6 C UNK 0 0.035 1.457 -0.527 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.328 0.240 0.291 0.00 0.00 C+0 HETATM 8 O UNK 0 0.482 -0.514 0.811 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.782 0.060 0.379 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.557 -1.105 0.833 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.781 -0.990 0.940 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.817 -2.390 1.158 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.730 -3.627 1.186 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.194 -4.006 -0.223 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.993 -4.807 1.823 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.301 1.209 -0.072 0.00 0.00 C+0 HETATM 17 O UNK 0 -3.643 1.502 -0.160 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.287 2.255 -0.466 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.602 2.825 -1.743 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.349 4.232 -1.630 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.315 4.651 -2.667 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.660 4.985 -1.848 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.824 4.519 -0.328 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.330 3.455 0.492 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.538 3.347 1.799 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.883 4.469 2.745 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.614 4.402 3.875 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.285 3.165 4.406 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.833 5.633 4.717 0.00 0.00 C+0 HETATM 30 H UNK 0 -0.968 -2.370 -4.608 0.00 0.00 H+0 HETATM 31 H UNK 0 -1.980 -2.607 -3.165 0.00 0.00 H+0 HETATM 32 H UNK 0 -2.169 -1.154 -4.154 0.00 0.00 H+0 HETATM 33 H UNK 0 1.221 -2.583 -3.167 0.00 0.00 H+0 HETATM 34 H UNK 0 0.160 -2.932 -1.788 0.00 0.00 H+0 HETATM 35 H UNK 0 1.357 -1.649 -1.676 0.00 0.00 H+0 HETATM 36 H UNK 0 -1.229 0.709 -3.179 0.00 0.00 H+0 HETATM 37 H UNK 0 0.790 1.863 -2.516 0.00 0.00 H+0 HETATM 38 H UNK 0 1.486 0.460 -1.773 0.00 0.00 H+0 HETATM 39 H UNK 0 0.847 1.993 -0.027 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.353 -2.248 2.142 0.00 0.00 H+0 HETATM 41 H UNK 0 -1.023 -2.549 0.421 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.617 -3.415 1.796 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.343 -4.240 -0.872 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.845 -4.886 -0.191 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.760 -3.194 -0.689 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.093 -5.067 1.255 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.637 -5.692 1.861 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.692 -4.570 2.848 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.151 0.716 0.149 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.623 4.365 -3.677 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.137 5.731 -2.636 0.00 0.00 H+0 HETATM 52 H UNK 0 0.648 4.168 -2.469 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.423 4.663 -1.132 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.524 6.063 -1.715 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.063 4.793 -2.848 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.372 3.709 0.731 0.00 0.00 H+0 HETATM 57 H UNK 0 0.538 3.425 1.603 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.707 2.376 2.271 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.466 5.434 2.450 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.346 3.363 4.590 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.237 2.317 3.720 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.822 2.862 5.351 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.901 5.864 4.782 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.449 5.471 5.730 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.326 6.513 4.308 0.00 0.00 H+0 CONECT 1 2 30 31 32 CONECT 2 1 3 4 CONECT 3 2 33 34 35 CONECT 4 5 2 36 CONECT 5 6 4 37 38 CONECT 6 7 18 39 5 CONECT 7 9 6 8 CONECT 8 7 CONECT 9 16 10 7 CONECT 10 9 12 11 CONECT 11 10 CONECT 12 10 13 40 41 CONECT 13 12 14 15 42 CONECT 14 13 43 44 45 CONECT 15 13 46 47 48 CONECT 16 9 18 17 CONECT 17 16 49 CONECT 18 6 24 16 19 CONECT 19 20 18 CONECT 20 19 21 22 23 CONECT 21 20 50 51 52 CONECT 22 20 53 54 55 CONECT 23 20 24 CONECT 24 25 18 23 56 CONECT 25 24 26 57 58 CONECT 26 25 27 59 CONECT 27 26 28 29 CONECT 28 27 60 61 62 CONECT 29 27 63 64 65 CONECT 30 1 CONECT 31 1 CONECT 32 1 CONECT 33 3 CONECT 34 3 CONECT 35 3 CONECT 36 4 CONECT 37 5 CONECT 38 5 CONECT 39 6 CONECT 40 12 CONECT 41 12 CONECT 42 13 CONECT 43 14 CONECT 44 14 CONECT 45 14 CONECT 46 15 CONECT 47 15 CONECT 48 15 CONECT 49 17 CONECT 50 21 CONECT 51 21 CONECT 52 21 CONECT 53 22 CONECT 54 22 CONECT 55 22 CONECT 56 24 CONECT 57 25 CONECT 58 25 CONECT 59 26 CONECT 60 28 CONECT 61 28 CONECT 62 28 CONECT 63 29 CONECT 64 29 CONECT 65 29 MASTER 0 0 0 0 0 0 0 0 65 0 132 0 END SMILES for NP0030318 (4,6-O-isopropylidene of (6S)-cis-rhoisohumulone)[H]OC1=C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]11OC(O[C@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0030318 (4,6-O-isopropylidene of (6S)-cis-rhoisohumulone)InChI=1S/C24H36O5/c1-14(2)9-11-17-21(26)20(18(25)13-16(5)6)22(27)24(17)19(12-10-15(3)4)28-23(7,8)29-24/h9-10,16-17,19,27H,11-13H2,1-8H3/t17-,19-,24+/m1/s1 3D Structure for NP0030318 (4,6-O-isopropylidene of (6S)-cis-rhoisohumulone) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C24H36O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 404.5470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 404.25627 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4R,5S,6S)-9-hydroxy-2,2-dimethyl-4,6-bis(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-1,3-dioxaspiro[4.4]non-8-en-7-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4R,5S,6S)-9-hydroxy-2,2-dimethyl-4,6-bis(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-1,3-dioxaspiro[4.4]non-8-en-7-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]11OC(O[C@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C24H36O5/c1-14(2)9-11-17-21(26)20(18(25)13-16(5)6)22(27)24(17)19(12-10-15(3)4)28-23(7,8)29-24/h9-10,16-17,19,27H,11-13H2,1-8H3/t17-,19-,24+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NGQNFMCSBIVFFW-YJLYGGOZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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