Showing NP-Card for (22E)-Cholesta-4,6,8(14),22-tetraen-3-on (NP0004459)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:56:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:49:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004459 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (22E)-Cholesta-4,6,8(14),22-tetraen-3-on | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (22E)-Cholesta-4,6,8(14),22-tetraen-3-on is found in Daldinia concentrica and Lamellodysidea herbacea. It was first documented in 2002 (PMID: 12502330). Based on a literature review very few articles have been published on cholesta-5,7,8(14),22E-tetraen-3-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004459 ((22E)-Cholesta-4,6,8(14),22-tetraen-3-on)Mrv1652306242118063D 66 69 0 0 0 0 999 V2000 -7.5220 0.5015 1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0391 0.2300 1.3889 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9045 -1.2776 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5817 0.9566 0.1506 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1053 0.7462 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 0.1834 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 -0.0814 -1.5446 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9742 0.4473 -2.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 0.3036 -0.4842 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5927 -0.5135 0.7573 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4264 -1.4983 0.8788 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6919 -0.6123 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 -0.4012 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 -1.1653 1.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 -1.1588 2.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 -0.4339 1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9147 -0.1657 1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8817 0.5604 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9009 1.1081 1.5809 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6211 0.6312 -0.3915 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1644 0.9823 -0.5823 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2466 -0.0359 0.0438 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1831 -1.2224 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 0.5634 0.2494 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3643 1.2763 -0.9547 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8606 1.4683 -0.7072 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1436 0.1596 -0.7531 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4976 -0.6821 -1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0727 -0.0185 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7488 1.5861 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9389 0.1106 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5338 0.5501 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 -1.4461 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6363 -1.8382 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8754 -1.5727 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7011 2.0450 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1516 0.6043 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 1.0931 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4677 -0.1037 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 -1.2157 -1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 0.8131 -3.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 1.2885 -2.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 -0.3309 -3.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 1.3777 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 -1.0969 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 0.0909 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -2.3583 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -1.8089 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -1.7120 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 -1.7138 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2377 -0.4610 2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2149 1.4654 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8915 -0.3210 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0147 2.0060 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9791 1.0078 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -1.9704 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2136 -1.6804 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 -0.9146 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 1.3569 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 2.3020 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 0.7622 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 1.8365 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 2.2553 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 -0.1172 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 -1.5040 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 -1.2367 -1.7868 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 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 9 1 0 0 0 0 27 12 1 0 0 0 0 24 13 1 0 0 0 0 22 16 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 1 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 6 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 1 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 17 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 1 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 M END 3D MOL for NP0004459 ((22E)-Cholesta-4,6,8(14),22-tetraen-3-on)RDKit 3D 66 69 0 0 0 0 0 0 0 0999 V2000 -7.5220 0.5015 1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0391 0.2300 1.3889 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9045 -1.2776 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5817 0.9566 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1053 0.7462 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 0.1834 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 -0.0814 -1.5446 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9742 0.4473 -2.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 0.3036 -0.4842 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5927 -0.5135 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 -1.4983 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 -0.6123 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 -0.4012 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 -1.1653 1.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 -1.1588 2.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 -0.4339 1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9147 -0.1657 1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8817 0.5604 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9009 1.1081 1.5809 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6211 0.6312 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1644 0.9823 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2466 -0.0359 0.0438 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1831 -1.2224 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 0.5634 0.2494 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3643 1.2763 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 1.4683 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 0.1596 -0.7531 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4976 -0.6821 -1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0727 -0.0185 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7488 1.5861 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9389 0.1106 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5338 0.5501 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 -1.4461 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6363 -1.8382 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8754 -1.5727 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7011 2.0450 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1516 0.6043 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 1.0931 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4677 -0.1037 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 -1.2157 -1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 0.8131 -3.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 1.2885 -2.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 -0.3309 -3.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 1.3777 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 -1.0969 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 0.0909 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -2.3583 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -1.8089 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -1.7120 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 -1.7138 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2377 -0.4610 2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2149 1.4654 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8915 -0.3210 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0147 2.0060 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9791 1.0078 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -1.9704 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2136 -1.6804 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 -0.9146 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 1.3569 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 2.3020 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 0.7622 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 1.8365 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 2.2553 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 -0.1172 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 -1.5040 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 -1.2367 -1.7868 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 5 6 2 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 6 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 27 9 1 0 27 12 1 0 24 13 1 0 22 16 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 1 3 33 1 0 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 5 38 1 0 6 39 1 0 7 40 1 6 8 41 1 0 8 42 1 0 8 43 1 0 9 44 1 1 10 45 1 0 10 46 1 0 11 47 1 0 11 48 1 0 14 49 1 0 15 50 1 0 17 51 1 0 20 52 1 0 20 53 1 0 21 54 1 0 21 55 1 0 23 56 1 0 23 57 1 0 23 58 1 0 24 59 1 1 25 60 1 0 25 61 1 0 26 62 1 0 26 63 1 0 28 64 1 0 28 65 1 0 28 66 1 0 M END 3D SDF for NP0004459 ((22E)-Cholesta-4,6,8(14),22-tetraen-3-on)Mrv1652306242118063D 66 69 0 0 0 0 999 V2000 -7.5220 0.5015 1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0391 0.2300 1.3889 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9045 -1.2776 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5817 0.9566 0.1506 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1053 0.7462 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 0.1834 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 -0.0814 -1.5446 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9742 0.4473 -2.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 0.3036 -0.4842 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5927 -0.5135 0.7573 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4264 -1.4983 0.8788 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6919 -0.6123 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 -0.4012 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 -1.1653 1.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 -1.1588 2.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 -0.4339 1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9147 -0.1657 1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8817 0.5604 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9009 1.1081 1.5809 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6211 0.6312 -0.3915 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1644 0.9823 -0.5823 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2466 -0.0359 0.0438 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1831 -1.2224 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 0.5634 0.2494 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3643 1.2763 -0.9547 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8606 1.4683 -0.7072 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1436 0.1596 -0.7531 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4976 -0.6821 -1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0727 -0.0185 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7488 1.5861 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9389 0.1106 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5338 0.5501 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 -1.4461 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6363 -1.8382 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8754 -1.5727 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7011 2.0450 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1516 0.6043 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 1.0931 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4677 -0.1037 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 -1.2157 -1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 0.8131 -3.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 1.2885 -2.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 -0.3309 -3.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 1.3777 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 -1.0969 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 0.0909 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -2.3583 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -1.8089 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -1.7120 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 -1.7138 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2377 -0.4610 2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2149 1.4654 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8915 -0.3210 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0147 2.0060 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9791 1.0078 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -1.9704 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2136 -1.6804 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 -0.9146 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 1.3569 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 2.3020 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 0.7622 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 1.8365 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 2.2553 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 -0.1172 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 -1.5040 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 -1.2367 -1.7868 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 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 9 1 0 0 0 0 27 12 1 0 0 0 0 24 13 1 0 0 0 0 22 16 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 1 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 6 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 1 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 17 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 1 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 M END > <DATABASE_ID> NP0004459 > <DATABASE_NAME> NP-MRD > <SMILES> [H]\C(=C(\[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C2=C3C([H])=C([H])C4=C([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C27H38O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-10,17-19,23,25H,7,11-16H2,1-5H3/b8-6+/t19-,23-,25+,26+,27-/m1/s1 > <INCHI_KEY> AJRNPFZYKICTEM-AQAVSRJYSA-N > <FORMULA> C27H38O > <MOLECULAR_WEIGHT> 378.6 > <EXACT_MASS> 378.292265844 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 66 > <JCHEM_AVERAGE_POLARIZABILITY> 47.51649368003932 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,14R,15R)-2,15-dimethyl-14-[(2R,3E)-6-methylhept-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8,10-trien-5-one > <ALOGPS_LOGP> 7.02 > <JCHEM_LOGP> 6.507054359333334 > <ALOGPS_LOGS> -5.68 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.891436587009245 > <JCHEM_PKA_STRONGEST_BASIC> -4.886332855197527 > <JCHEM_POLAR_SURFACE_AREA> 17.07 > <JCHEM_REFRACTIVITY> 122.38169999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.89e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,14R,15R)-2,15-dimethyl-14-[(2R,3E)-6-methylhept-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8,10-trien-5-one > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0004459 ((22E)-Cholesta-4,6,8(14),22-tetraen-3-on)RDKit 3D 66 69 0 0 0 0 0 0 0 0999 V2000 -7.5220 0.5015 1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0391 0.2300 1.3889 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9045 -1.2776 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5817 0.9566 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1053 0.7462 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 0.1834 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 -0.0814 -1.5446 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9742 0.4473 -2.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 0.3036 -0.4842 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5927 -0.5135 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 -1.4983 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 -0.6123 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 -0.4012 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 -1.1653 1.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7538 -1.1588 2.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 -0.4339 1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9147 -0.1657 1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8817 0.5604 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9009 1.1081 1.5809 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6211 0.6312 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1644 0.9823 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2466 -0.0359 0.0438 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1831 -1.2224 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 0.5634 0.2494 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3643 1.2763 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 1.4683 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 0.1596 -0.7531 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4976 -0.6821 -1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0727 -0.0185 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7488 1.5861 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9389 0.1106 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5338 0.5501 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 -1.4461 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6363 -1.8382 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8754 -1.5727 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7011 2.0450 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1516 0.6043 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 1.0931 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4677 -0.1037 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 -1.2157 -1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 0.8131 -3.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 1.2885 -2.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 -0.3309 -3.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 1.3777 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 -1.0969 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 0.0909 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -2.3583 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -1.8089 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -1.7120 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 -1.7138 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2377 -0.4610 2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2149 1.4654 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8915 -0.3210 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0147 2.0060 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9791 1.0078 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -1.9704 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2136 -1.6804 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 -0.9146 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 1.3569 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 2.3020 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 0.7622 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 1.8365 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 2.2553 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 -0.1172 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 -1.5040 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 -1.2367 -1.7868 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 5 6 2 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 6 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 27 9 1 0 27 12 1 0 24 13 1 0 22 16 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 1 3 33 1 0 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 5 38 1 0 6 39 1 0 7 40 1 6 8 41 1 0 8 42 1 0 8 43 1 0 9 44 1 1 10 45 1 0 10 46 1 0 11 47 1 0 11 48 1 0 14 49 1 0 15 50 1 0 17 51 1 0 20 52 1 0 20 53 1 0 21 54 1 0 21 55 1 0 23 56 1 0 23 57 1 0 23 58 1 0 24 59 1 1 25 60 1 0 25 61 1 0 26 62 1 0 26 63 1 0 28 64 1 0 28 65 1 0 28 66 1 0 M END PDB for NP0004459 ((22E)-Cholesta-4,6,8(14),22-tetraen-3-on)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 -7.522 0.501 1.540 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.039 0.230 1.389 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.904 -1.278 1.150 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.582 0.957 0.151 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.105 0.746 -0.088 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.648 0.183 -1.191 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.238 -0.081 -1.545 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.974 0.447 -2.915 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.312 0.304 -0.484 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.593 -0.514 0.757 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.426 -1.498 0.879 0.00 0.00 C+0 HETATM 12 C UNK 0 0.692 -0.612 0.430 0.00 0.00 C+0 HETATM 13 C UNK 0 1.922 -0.401 0.826 0.00 0.00 C+0 HETATM 14 C UNK 0 2.448 -1.165 1.985 0.00 0.00 C+0 HETATM 15 C UNK 0 3.754 -1.159 2.227 0.00 0.00 C+0 HETATM 16 C UNK 0 4.714 -0.434 1.408 0.00 0.00 C+0 HETATM 17 C UNK 0 5.915 -0.166 1.883 0.00 0.00 C+0 HETATM 18 C UNK 0 6.882 0.560 1.068 0.00 0.00 C+0 HETATM 19 O UNK 0 7.901 1.108 1.581 0.00 0.00 O+0 HETATM 20 C UNK 0 6.621 0.631 -0.392 0.00 0.00 C+0 HETATM 21 C UNK 0 5.164 0.982 -0.582 0.00 0.00 C+0 HETATM 22 C UNK 0 4.247 -0.036 0.044 0.00 0.00 C+0 HETATM 23 C UNK 0 4.183 -1.222 -0.863 0.00 0.00 C+0 HETATM 24 C UNK 0 2.879 0.563 0.249 0.00 0.00 C+0 HETATM 25 C UNK 0 2.364 1.276 -0.955 0.00 0.00 C+0 HETATM 26 C UNK 0 0.861 1.468 -0.707 0.00 0.00 C+0 HETATM 27 C UNK 0 0.144 0.160 -0.753 0.00 0.00 C+0 HETATM 28 C UNK 0 0.498 -0.682 -1.952 0.00 0.00 C+0 HETATM 29 H UNK 0 -8.073 -0.019 0.703 0.00 0.00 H+0 HETATM 30 H UNK 0 -7.749 1.586 1.392 0.00 0.00 H+0 HETATM 31 H UNK 0 -7.939 0.111 2.477 0.00 0.00 H+0 HETATM 32 H UNK 0 -5.534 0.550 2.298 0.00 0.00 H+0 HETATM 33 H UNK 0 -6.161 -1.446 0.074 0.00 0.00 H+0 HETATM 34 H UNK 0 -6.636 -1.838 1.792 0.00 0.00 H+0 HETATM 35 H UNK 0 -4.875 -1.573 1.351 0.00 0.00 H+0 HETATM 36 H UNK 0 -5.701 2.045 0.331 0.00 0.00 H+0 HETATM 37 H UNK 0 -6.152 0.604 -0.709 0.00 0.00 H+0 HETATM 38 H UNK 0 -3.435 1.093 0.675 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.468 -0.104 -1.899 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.181 -1.216 -1.640 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.918 0.813 -3.371 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.270 1.289 -2.962 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.600 -0.331 -3.612 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.464 1.378 -0.144 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.508 -1.097 0.594 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.660 0.091 1.689 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.556 -2.358 0.221 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.351 -1.809 1.912 0.00 0.00 H+0 HETATM 49 H UNK 0 1.757 -1.712 2.609 0.00 0.00 H+0 HETATM 50 H UNK 0 4.175 -1.714 3.077 0.00 0.00 H+0 HETATM 51 H UNK 0 6.238 -0.461 2.875 0.00 0.00 H+0 HETATM 52 H UNK 0 7.215 1.465 -0.822 0.00 0.00 H+0 HETATM 53 H UNK 0 6.891 -0.321 -0.882 0.00 0.00 H+0 HETATM 54 H UNK 0 5.015 2.006 -0.199 0.00 0.00 H+0 HETATM 55 H UNK 0 4.979 1.008 -1.676 0.00 0.00 H+0 HETATM 56 H UNK 0 3.463 -1.970 -0.490 0.00 0.00 H+0 HETATM 57 H UNK 0 5.214 -1.680 -0.874 0.00 0.00 H+0 HETATM 58 H UNK 0 3.948 -0.915 -1.895 0.00 0.00 H+0 HETATM 59 H UNK 0 3.017 1.357 1.053 0.00 0.00 H+0 HETATM 60 H UNK 0 2.779 2.302 -1.045 0.00 0.00 H+0 HETATM 61 H UNK 0 2.554 0.762 -1.901 0.00 0.00 H+0 HETATM 62 H UNK 0 0.803 1.837 0.353 0.00 0.00 H+0 HETATM 63 H UNK 0 0.447 2.255 -1.329 0.00 0.00 H+0 HETATM 64 H UNK 0 0.664 -0.117 -2.872 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.241 -1.504 -2.023 0.00 0.00 H+0 HETATM 66 H UNK 0 1.471 -1.237 -1.787 0.00 0.00 H+0 CONECT 1 2 29 30 31 CONECT 2 1 3 4 32 CONECT 3 2 33 34 35 CONECT 4 2 5 36 37 CONECT 5 4 6 38 CONECT 6 5 7 39 CONECT 7 6 8 9 40 CONECT 8 7 41 42 43 CONECT 9 7 10 27 44 CONECT 10 9 11 45 46 CONECT 11 10 12 47 48 CONECT 12 11 13 27 CONECT 13 12 14 24 CONECT 14 13 15 49 CONECT 15 14 16 50 CONECT 16 15 17 22 CONECT 17 16 18 51 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 52 53 CONECT 21 20 22 54 55 CONECT 22 21 23 24 16 CONECT 23 22 56 57 58 CONECT 24 22 25 13 59 CONECT 25 24 26 60 61 CONECT 26 25 27 62 63 CONECT 27 26 28 9 12 CONECT 28 27 64 65 66 CONECT 29 1 CONECT 30 1 CONECT 31 1 CONECT 32 2 CONECT 33 3 CONECT 34 3 CONECT 35 3 CONECT 36 4 CONECT 37 4 CONECT 38 5 CONECT 39 6 CONECT 40 7 CONECT 41 8 CONECT 42 8 CONECT 43 8 CONECT 44 9 CONECT 45 10 CONECT 46 10 CONECT 47 11 CONECT 48 11 CONECT 49 14 CONECT 50 15 CONECT 51 17 CONECT 52 20 CONECT 53 20 CONECT 54 21 CONECT 55 21 CONECT 56 23 CONECT 57 23 CONECT 58 23 CONECT 59 24 CONECT 60 25 CONECT 61 25 CONECT 62 26 CONECT 63 26 CONECT 64 28 CONECT 65 28 CONECT 66 28 MASTER 0 0 0 0 0 0 0 0 66 0 138 0 END SMILES for NP0004459 ((22E)-Cholesta-4,6,8(14),22-tetraen-3-on)[H]\C(=C(\[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C2=C3C([H])=C([H])C4=C([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0004459 ((22E)-Cholesta-4,6,8(14),22-tetraen-3-on)InChI=1S/C27H38O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-10,17-19,23,25H,7,11-16H2,1-5H3/b8-6+/t19-,23-,25+,26+,27-/m1/s1 3D Structure for NP0004459 ((22E)-Cholesta-4,6,8(14),22-tetraen-3-on) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H38O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 378.6000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 378.29227 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,14R,15R)-2,15-dimethyl-14-[(2R,3E)-6-methylhept-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8,10-trien-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,14R,15R)-2,15-dimethyl-14-[(2R,3E)-6-methylhept-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8,10-trien-5-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C\C=C\[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H38O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-10,17-19,23,25H,7,11-16H2,1-5H3/b8-6+/t19-,23-,25+,26+,27-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AJRNPFZYKICTEM-AQAVSRJYSA-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 | NPA011692 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 4946557 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 6442479 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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